☆ 3D Aware Region Prompted Vision Language Model

An-Chieh Cheng, Yang Fu, Yukang Chen, Zhijian Liu, Xiaolong Li, Subhashree Radhakrishnan, Song Han, Yao Lu, Jan Kautz, Pavlo Molchanov, Hongxu Yin, Xiaolong Wang, Sifei Liu

We present Spatial Region 3D (SR-3D) aware vision-language model that connects single-view 2D images and multi-view 3D data through a shared visual token space. SR-3D supports flexible region prompting, allowing users to annotate regions with bounding boxes, segmentation masks on any frame, or directly in 3D, without the need for exhaustive multi-frame labeling. We achieve this by enriching 2D visual features with 3D positional embeddings, which allows the 3D model to draw upon strong 2D priors for more accurate spatial reasoning across frames, even when objects of interest do not co-occur within the same view. Extensive experiments on both general 2D vision language and specialized 3D spatial benchmarks demonstrate that SR-3D achieves state-of-the-art performance, underscoring its effectiveness for unifying 2D and 3D representation space on scene understanding. Moreover, we observe applicability to in-the-wild videos without sensory 3D inputs or ground-truth 3D annotations, where SR-3D accurately infers spatial relationships and metric measurements.

comment: Project Website: https://www.anjiecheng.me/sr3d

☆ StyleSculptor: Zero-Shot Style-Controllable 3D Asset Generation with Texture-Geometry Dual Guidance SIGGRAPH

Zefan Qu, Zhenwei Wang, Haoyuan Wang, Ke Xu, Gerhard Hancke, Rynson W. H. Lau

Creating 3D assets that follow the texture and geometry style of existing ones is often desirable or even inevitable in practical applications like video gaming and virtual reality. While impressive progress has been made in generating 3D objects from text or images, creating style-controllable 3D assets remains a complex and challenging problem. In this work, we propose StyleSculptor, a novel training-free approach for generating style-guided 3D assets from a content image and one or more style images. Unlike previous works, StyleSculptor achieves style-guided 3D generation in a zero-shot manner, enabling fine-grained 3D style control that captures the texture, geometry, or both styles of user-provided style images. At the core of StyleSculptor is a novel Style Disentangled Attention (SD-Attn) module, which establishes a dynamic interaction between the input content image and style image for style-guided 3D asset generation via a cross-3D attention mechanism, enabling stable feature fusion and effective style-guided generation. To alleviate semantic content leakage, we also introduce a style-disentangled feature selection strategy within the SD-Attn module, which leverages the variance of 3D feature patches to disentangle style- and content-significant channels, allowing selective feature injection within the attention framework. With SD-Attn, the network can dynamically compute texture-, geometry-, or both-guided features to steer the 3D generation process. Built upon this, we further propose the Style Guided Control (SGC) mechanism, which enables exclusive geometry- or texture-only stylization, as well as adjustable style intensity control. Extensive experiments demonstrate that StyleSculptor outperforms existing baseline methods in producing high-fidelity 3D assets.

comment: SIGGRAPH Asia 2025 Conference Paper

♻ ☆ CryoSplat: Gaussian Splatting for Cryo-EM Homogeneous Reconstruction

Suyi Chen, Haibin Ling

As a critical modality for structural biology, cryogenic electron microscopy (cryo-EM) facilitates the determination of macromolecular structures at near-atomic resolution. The core computational task in single-particle cryo-EM is to reconstruct the 3D electrostatic potential of a molecule from a large collection of noisy 2D projections acquired at unknown orientations. Gaussian mixture models (GMMs) provide a continuous, compact, and physically interpretable representation for molecular density and have recently gained interest in cryo-EM reconstruction. However, existing methods rely on external consensus maps or atomic models for initialization, limiting their use in self-contained pipelines. Addressing this issue, we introduce cryoGS, a GMM-based method that integrates Gaussian splatting with the physics of cryo-EM image formation. In particular, we develop an orthogonal projection-aware Gaussian splatting, with adaptations such as a normalization term and FFT-aligned coordinate system tailored for cryo-EM imaging. All these innovations enable stable and efficient homogeneous reconstruction directly from raw cryo-EM particle images using random initialization. Experimental results on real datasets validate the effectiveness and robustness of cryoGS over representative baselines. The code will be released upon publication.

☆ Do Natural Language Descriptions of Model Activations Convey Privileged Information?

Millicent Li, Alberto Mario Ceballos Arroyo, Giordano Rogers, Naomi Saphra, Byron C. Wallace

Recent interpretability methods have proposed to translate LLM internal representations into natural language descriptions using a second verbalizer LLM. This is intended to illuminate how the target model represents and operates on inputs. But do such activation verbalization approaches actually provide privileged knowledge about the internal workings of the target model, or do they merely convey information about its inputs? We critically evaluate popular verbalization methods across datasets used in prior work and find that they succeed at benchmarks without any access to target model internals, suggesting that these datasets are not ideal for evaluating verbalization methods. We then run controlled experiments which reveal that verbalizations often reflect the parametric knowledge of the verbalizer LLM which generated them, rather than the activations of the target LLM being decoded. Taken together, our results indicate a need for targeted benchmarks and experimental controls to rigorously assess whether verbalization methods provide meaningful insights into the operations of LLMs.

comment: 34 pages, 6 figures

☆ WebSailor-V2: Bridging the Chasm to Proprietary Agents via Synthetic Data and Scalable Reinforcement Learning

Kuan Li, Zhongwang Zhang, Huifeng Yin, Rui Ye, Yida Zhao, Liwen Zhang, Litu Ou, Dingchu Zhang, Xixi Wu, Jialong Wu, Xinyu Wang, Zile Qiao, Zhen Zhang, Yong Jiang, Pengjun Xie, Fei Huang, Jingren Zhou

Transcending human cognitive limitations represents a critical frontier in LLM training. Proprietary agentic systems like DeepResearch have demonstrated superhuman capabilities on extremely complex information-seeking benchmarks such as BrowseComp, a feat previously unattainable. We posit that their success hinges on a sophisticated reasoning pattern absent in open-source models: the ability to systematically reduce extreme uncertainty when navigating vast information landscapes. Based on this insight, we introduce WebSailor, a complete post-training methodology designed to instill this crucial capability. Our approach involves generating novel, high-uncertainty tasks through structured sampling and information obfuscation, RFT cold start, and an efficient agentic RL training algorithm, Duplicating Sampling Policy Optimization (DUPO). With this integrated pipeline, WebSailor significantly outperforms all open-source agents in complex information-seeking tasks, matching proprietary agents' performance and closing the capability gap.

comment: https://tongyi-agent.github.io/blog/introducing-tongyi-deep-research/

☆ QDFlow: A Python package for physics simulations of quantum dot devices

Donovan L. Buterakos, Sandesh S. Kalantre, Joshua Ziegler, Jacob M Taylor, Justyna P. Zwolak

Recent advances in machine learning (ML) have accelerated progress in calibrating and operating quantum dot (QD) devices. However, most ML approaches rely on access to large, high-quality labeled datasets for training, benchmarking, and validation, with labels capturing key features in the data. Obtaining such datasets experimentally is challenging due to limited data availability and the labor-intensive nature of labeling. QDFlow is an open-source physics simulator for multi-QD arrays that generates realistic synthetic data with ground-truth labels. QDFlow combines a self-consistent Thomas-Fermi solver, a dynamic capacitance model, and flexible noise modules to produce charge stability diagrams and ray-based data closely resembling experiments. With extensive tunable parameters and customizable noise models, QDFlow supports the creation of large, diverse datasets for ML development, benchmarking, and quantum device research.

comment: 17 pages, 5 figures

☆ Accelerating Protein Molecular Dynamics Simulation with DeepJump

Allan dos Santos Costa, Manvitha Ponnapati, Dana Rubin, Tess Smidt, Joseph Jacobson

Unraveling the dynamical motions of biomolecules is essential for bridging their structure and function, yet it remains a major computational challenge. Molecular dynamics (MD) simulation provides a detailed depiction of biomolecular motion, but its high-resolution temporal evolution comes at significant computational cost, limiting its applicability to timescales of biological relevance. Deep learning approaches have emerged as promising solutions to overcome these computational limitations by learning to predict long-timescale dynamics. However, generalizable kinetics models for proteins remain largely unexplored, and the fundamental limits of achievable acceleration while preserving dynamical accuracy are poorly understood. In this work, we fill this gap with DeepJump, an Euclidean-Equivariant Flow Matching-based model for predicting protein conformational dynamics across multiple temporal scales. We train DeepJump on trajectories of the diverse proteins of mdCATH, systematically studying our model's performance in generalizing to long-term dynamics of fast-folding proteins and characterizing the trade-off between computational acceleration and prediction accuracy. We demonstrate the application of DeepJump to ab initio folding, showcasing prediction of folding pathways and native states. Our results demonstrate that DeepJump achieves significant $\approx$1000$\times$ computational acceleration while effectively recovering long-timescale dynamics, providing a stepping stone for enabling routine simulation of proteins.

☆ ChartGaze: Enhancing Chart Understanding in LVLMs with Eye-Tracking Guided Attention Refinement EMNLP 2025

Ali Salamatian, Amirhossein Abaskohi, Wan-Cyuan Fan, Mir Rayat Imtiaz Hossain, Leonid Sigal, Giuseppe Carenini

Charts are a crucial visual medium for communicating and representing information. While Large Vision-Language Models (LVLMs) have made progress on chart question answering (CQA), the task remains challenging, particularly when models attend to irrelevant regions of the chart. In this work, we present ChartGaze, a new eye-tracking dataset that captures human gaze patterns during chart reasoning tasks. Through a systematic comparison of human and model attention, we find that LVLMs often diverge from human gaze, leading to reduced interpretability and accuracy. To address this, we propose a gaze-guided attention refinement that aligns image-text attention with human fixations. Our approach improves both answer accuracy and attention alignment, yielding gains of up to 2.56 percentage points across multiple models. These results demonstrate the promise of incorporating human gaze to enhance both the reasoning quality and interpretability of chart-focused LVLMs.

comment: EMNLP 2025

☆ LLMs for energy and macronutrients estimation using only text data from 24-hour dietary recalls: a parameter-efficient fine-tuning experiment using a 10-shot prompt

Rodrigo M Carrillo-Larco

BACKGROUND: Most artificial intelligence tools used to estimate nutritional content rely on image input. However, whether large language models (LLMs) can accurately predict nutritional values based solely on text descriptions of foods consumed remains unknown. If effective, this approach could enable simpler dietary monitoring without the need for photographs. METHODS: We used 24-hour dietary recalls from adolescents aged 12-19 years in the National Health and Nutrition Examination Survey (NHANES). An open-source quantized LLM was prompted using a 10-shot, chain-of-thought approach to estimate energy and five macronutrients based solely on text strings listing foods and their quantities. We then applied parameter-efficient fine-tuning (PEFT) to evaluate whether predictive accuracy improved. NHANES-calculated values served as the ground truth for energy, proteins, carbohydrates, total sugar, dietary fiber and total fat. RESULTS: In a pooled dataset of 11,281 adolescents (49.9% male, mean age 15.4 years), the vanilla LLM yielded poor predictions. The mean absolute error (MAE) was 652.08 for energy and the Lin's CCC <0.46 across endpoints. In contrast, the fine-tuned model performed substantially better, with energy MAEs ranging from 171.34 to 190.90 across subsets, and Lin's CCC exceeding 0.89 for all outcomes. CONCLUSIONS: When prompted using a chain-of-thought approach and fine-tuned with PEFT, open-source LLMs exposed solely to text input can accurately predict energy and macronutrient values from 24-hour dietary recalls. This approach holds promise for low-burden, text-based dietary monitoring tools.

comment: https://github.com/rodrigo-carrillo/LLMs-Macronutrient-Estimation-NHANES-Adolescents

☆ JANUS: A Dual-Constraint Generative Framework for Stealthy Node Injection Attacks

Jiahao Zhang, Xiaobing Pei, Zhaokun Zhong, Wenqiang Hao, Zhenghao Tang

Graph Neural Networks (GNNs) have demonstrated remarkable performance across various applications, yet they are vulnerable to sophisticated adversarial attacks, particularly node injection attacks. The success of such attacks heavily relies on their stealthiness, the ability to blend in with the original graph and evade detection. However, existing methods often achieve stealthiness by relying on indirect proxy metrics, lacking consideration for the fundamental characteristics of the injected content, or focusing only on imitating local structures, which leads to the problem of local myopia. To overcome these limitations, we propose a dual-constraint stealthy node injection framework, called Joint Alignment of Nodal and Universal Structures (JANUS). At the local level, we introduce a local feature manifold alignment strategy to achieve geometric consistency in the feature space. At the global level, we incorporate structured latent variables and maximize the mutual information with the generated structures, ensuring the injected structures are consistent with the semantic patterns of the original graph. We model the injection attack as a sequential decision process, which is optimized by a reinforcement learning agent. Experiments on multiple standard datasets demonstrate that the JANUS framework significantly outperforms existing methods in terms of both attack effectiveness and stealthiness.

☆ Post-Hoc Split-Point Self-Consistency Verification for Efficient, Unified Quantification of Aleatoric and Epistemic Uncertainty in Deep Learning

Zhizhong Zhao, Ke Chen

Uncertainty quantification (UQ) is vital for trustworthy deep learning, yet existing methods are either computationally intensive, such as Bayesian or ensemble methods, or provide only partial, task-specific estimates, such as single-forward-pass techniques. In this paper, we propose a post-hoc single-forward-pass framework that jointly captures aleatoric and epistemic uncertainty without modifying or retraining pretrained models. Our method applies \emph{Split-Point Analysis} (SPA) to decompose predictive residuals into upper and lower subsets, computing \emph{Mean Absolute Residuals} (MARs) on each side. We prove that, under ideal conditions, the total MAR equals the harmonic mean of subset MARs; deviations define a novel \emph{Self-consistency Discrepancy Score} (SDS) for fine-grained epistemic estimation across regression and classification. For regression, side-specific quantile regression yields prediction intervals with improved empirical coverage, which are further calibrated via SDS. For classification, when calibration data are available, we apply SPA-based calibration identities to adjust the softmax outputs and then compute predictive entropy on these calibrated probabilities. Extensive experiments on diverse regression and classification benchmarks demonstrate that our framework matches or exceeds several state-of-the-art UQ methods while incurring minimal overhead. Our source code is available at https://github.com/zzz0527/SPC-UQ.

comment: 32 pages, 15 figures and 16 tables. Technical Report submitted to a journal for publication

☆ Intelligent Vacuum Thermoforming Process

Andi Kuswoyo, Christos Margadji, Sebastian W. Pattinson

Ensuring consistent quality in vacuum thermoforming presents challenges due to variations in material properties and tooling configurations. This research introduces a vision-based quality control system to predict and optimise process parameters, thereby enhancing part quality with minimal data requirements. A comprehensive dataset was developed using visual data from vacuum-formed samples subjected to various process parameters, supplemented by image augmentation techniques to improve model training. A k-Nearest Neighbour algorithm was subsequently employed to identify adjustments needed in process parameters by mapping low-quality parts to their high-quality counterparts. The model exhibited strong performance in adjusting heating power, heating time, and vacuum time to reduce defects and improve production efficiency.

comment: Contains 6 figures in total, 15 pages. Under revision for Journal of Intelligent Manufacturing

☆ Don't Forget the Nonlinearity: Unlocking Activation Functions in Efficient Fine-Tuning

Bo Yin, Xingyi Yang, Xinchao Wang

Existing parameter-efficient fine-tuning (PEFT) methods primarily adapt weight matrices while keeping activation functions fixed. We introduce \textbf{NoRA}, the first PEFT framework that directly adapts nonlinear activation functions in pretrained transformer-based models. NoRA replaces fixed activations with learnable rational functions and applies structured low-rank updates to numerator and denominator coefficients, with a group-wise design that localizes adaptation and improves stability at minimal cost. On vision transformers trained on CIFAR-10 and CIFAR-100, NoRA matches or exceeds full fine-tuning while updating only 0.4\% of parameters (0.02M), achieving accuracy gains of +0.17\% and +0.27\%. When combined with LoRA (\textbf{NoRA++}), it outperforms LoRA and DoRA under matched training budgets by adding fewer trainable parameters. On LLaMA3-8B instruction tuning, NoRA++ consistently improves generation quality, yielding average MMLU gains of +0.3\%--0.8\%, including +1.6\% on STEM (Alpaca) and +1.3\% on OpenOrca. We further show that NoRA constrains adaptation to a low-dimensional functional subspace, implicitly regularizing update magnitude and direction. These results establish activation-space tuning as a complementary and highly parameter-efficient alternative to weight-based PEFT, positioning activation functions as first-class objects for model adaptation.

☆ Metacognitive Reuse: Turning Recurring LLM Reasoning Into Concise Behaviors

Aniket Didolkar, Nicolas Ballas, Sanjeev Arora, Anirudh Goyal

Large language models (LLMs) now solve multi-step problems by emitting extended chains of thought. During the process, they often re-derive the same intermediate steps across problems, inflating token usage and latency. This saturation of the context window leaves less capacity for exploration. We study a simple mechanism that converts recurring reasoning fragments into concise, reusable "behaviors" (name + instruction) via the model's own metacognitive analysis of prior traces. These behaviors are stored in a "behavior handbook" which supplies them to the model in-context at inference or distills them into parameters via supervised fine-tuning. This approach achieves improved test-time reasoning across three different settings - 1) Behavior-conditioned inference: Providing the LLM relevant behaviors in-context during reasoning reduces number of reasoning tokens by up to 46% while matching or improving baseline accuracy; 2) Behavior-guided self-improvement: Without any parameter updates, the model improves its own future reasoning by leveraging behaviors from its own past problem solving attempts. This yields up to 10% higher accuracy than a naive critique-and-revise baseline; and 3) Behavior-conditioned SFT: SFT on behavior-conditioned reasoning traces is more effective at converting non-reasoning models into reasoning models as compared to vanilla SFT. Together, these results indicate that turning slow derivations into fast procedural hints enables LLMs to remember how to reason, not just what to conclude.

comment: 18 pages, 9 Figures, 5 Tables

☆ Single-stream Policy Optimization

Zhongwen Xu, Zihan Ding

We revisit policy-gradient optimization for Large Language Models (LLMs) from a single-stream perspective. Prevailing group-based methods like GRPO reduce variance with on-the-fly baselines but suffer from critical flaws: frequent degenerate groups erase learning signals, and synchronization barriers hinder scalability. We introduce Single-stream Policy Optimization (SPO), which eliminates these issues by design. SPO replaces per-group baselines with a persistent, KL-adaptive value tracker and normalizes advantages globally across the batch, providing a stable, low-variance learning signal for every sample. Being group-free, SPO enables higher throughput and scales effectively in long-horizon or tool-integrated settings where generation times vary. Furthermore, the persistent value tracker naturally enables an adaptive curriculum via prioritized sampling. Experiments using Qwen3-8B show that SPO converges more smoothly and attains higher accuracy than GRPO, while eliminating computation wasted on degenerate groups. Ablation studies confirm that SPO's gains stem from its principled approach to baseline estimation and advantage normalization, offering a more robust and efficient path for LLM reasoning. Across five hard math benchmarks with Qwen3 8B, SPO improves the average maj@32 by +3.4 percentage points (pp) over GRPO, driven by substantial absolute point gains on challenging datasets, including +7.3 pp on BRUMO 25, +4.4 pp on AIME 25, +3.3 pp on HMMT 25, and achieves consistent relative gain in pass@$k$ across the evaluated $k$ values. SPO's success challenges the prevailing trend of adding incidental complexity to RL algorithms, highlighting a path where fundamental principles, not architectural workarounds, drive the next wave of progress in LLM reasoning.

☆ Curriculum Multi-Task Self-Supervision Improves Lightweight Architectures for Onboard Satellite Hyperspectral Image Segmentation

Hugo Carlesso, Josiane Mothe, Radu Tudor Ionescu

Hyperspectral imaging (HSI) captures detailed spectral signatures across hundreds of contiguous bands per pixel, being indispensable for remote sensing applications such as land-cover classification, change detection, and environmental monitoring. Due to the high dimensionality of HSI data and the slow rate of data transfer in satellite-based systems, compact and efficient models are required to support onboard processing and minimize the transmission of redundant or low-value data, e.g. cloud-covered areas. To this end, we introduce a novel curriculum multi-task self-supervised learning (CMTSSL) framework designed for lightweight architectures for HSI analysis. CMTSSL integrates masked image modeling with decoupled spatial and spectral jigsaw puzzle solving, guided by a curriculum learning strategy that progressively increases data complexity during self-supervision. This enables the encoder to jointly capture fine-grained spectral continuity, spatial structure, and global semantic features. Unlike prior dual-task SSL methods, CMTSSL simultaneously addresses spatial and spectral reasoning within a unified and computationally efficient design, being particularly suitable for training lightweight models for onboard satellite deployment. We validate our approach on four public benchmark datasets, demonstrating consistent gains in downstream segmentation tasks, using architectures that are over 16,000x lighter than some state-of-the-art models. These results highlight the potential of CMTSSL in generalizable representation learning with lightweight architectures for real-world HSI applications. Our code is publicly available at https://github.com/hugocarlesso/CMTSSL.

☆ On the Out-of-Distribution Backdoor Attack for Federated Learning

Jiahao Xu, Zikai Zhang, Rui Hu

Traditional backdoor attacks in federated learning (FL) operate within constrained attack scenarios, as they depend on visible triggers and require physical modifications to the target object, which limits their practicality. To address this limitation, we introduce a novel backdoor attack prototype for FL called the out-of-distribution (OOD) backdoor attack ($\mathtt{OBA}$), which uses OOD data as both poisoned samples and triggers simultaneously. Our approach significantly broadens the scope of backdoor attack scenarios in FL. To improve the stealthiness of $\mathtt{OBA}$, we propose $\mathtt{SoDa}$, which regularizes both the magnitude and direction of malicious local models during local training, aligning them closely with their benign versions to evade detection. Empirical results demonstrate that $\mathtt{OBA}$ effectively circumvents state-of-the-art defenses while maintaining high accuracy on the main task. To address this security vulnerability in the FL system, we introduce $\mathtt{BNGuard}$, a new server-side defense method tailored against $\mathtt{SoDa}$. $\mathtt{BNGuard}$ leverages the observation that OOD data causes significant deviations in the running statistics of batch normalization layers. This allows $\mathtt{BNGuard}$ to identify malicious model updates and exclude them from aggregation, thereby enhancing the backdoor robustness of FL. Extensive experiments across various settings show the effectiveness of $\mathtt{BNGuard}$ on defending against $\mathtt{SoDa}$. The code is available at https://github.com/JiiahaoXU/SoDa-BNGuard.

comment: To appear at MobiHoc 2025

☆ FOSSIL: Regret-minimizing weighting for robust learning under imbalance and small data ICLR 2025

J. Cha, J. Lee, J. Cho, J. Shin

Imbalanced and small data regimes are pervasive in domains such as rare disease imaging, genomics, and disaster response, where labeled samples are scarce and naive augmentation often introduces artifacts. Existing solutions such as oversampling, focal loss, or meta-weighting address isolated aspects of this challenge but remain fragile or complex. We introduce FOSSIL (Flexible Optimization via Sample Sensitive Importance Learning), a unified weighting framework that seamlessly integrates class imbalance correction, difficulty-aware curricula, augmentation penalties, and warmup dynamics into a single interpretable formula. Unlike prior heuristics, the proposed framework provides regret-based theoretical guarantees and achieves consistent empirical gains over ERM, curriculum, and meta-weighting baselines on synthetic and real-world datasets, while requiring no architectural changes.

comment: 24 pages, 6 figures, submitted to ICLR 2025

☆ Flow-Based Fragment Identification via Binding Site-Specific Latent Representations

Rebecca Manuela Neeser, Ilia Igashov, Arne Schneuing, Michael Bronstein, Philippe Schwaller, Bruno Correia

Fragment-based drug design is a promising strategy leveraging the binding of small chemical moieties that can efficiently guide drug discovery. The initial step of fragment identification remains challenging, as fragments often bind weakly and non-specifically. We developed a protein-fragment encoder that relies on a contrastive learning approach to map both molecular fragments and protein surfaces in a shared latent space. The encoder captures interaction-relevant features and allows to perform virtual screening as well as generative design with our new method LatentFrag. In LatentFrag, fragment embeddings and positions are generated conditioned on the protein surface while being chemically realistic by construction. Our expressive fragment and protein representations allow location of protein-fragment interaction sites with high sensitivity and we observe state-of-the-art fragment recovery rates when sampling from the learned distribution of latent fragment embeddings. Our generative method outperforms common methods such as virtual screening at a fraction of its computational cost providing a valuable starting point for fragment hit discovery. We further show the practical utility of LatentFrag and extend the workflow to full ligand design tasks. Together, these approaches contribute to advancing fragment identification and provide valuable tools for fragment-based drug discovery.

☆ Density-Aware Farthest Point Sampling

Paolo Climaco, Jochen Garcke

We focus on training machine learning regression models in scenarios where the availability of labeled training data is limited due to computational constraints or high labeling costs. Thus, selecting suitable training sets from unlabeled data is essential for balancing performance and efficiency. For the selection of the training data, we focus on passive and model-agnostic sampling methods that only consider the data feature representations. We derive an upper bound for the expected prediction error of Lipschitz continuous regression models that linearly depends on the weighted fill distance of the training set, a quantity we can estimate simply by considering the data features. We introduce "Density-Aware Farthest Point Sampling" (DA-FPS), a novel sampling method. We prove that DA-FPS provides approximate minimizers for a data-driven estimation of the weighted fill distance, thereby aiming at minimizing our derived bound. We conduct experiments using two regression models across three datasets. The results demonstrate that DA-FPS significantly reduces the mean absolute prediction error compared to other sampling strategies.

comment: 12 pages, 2 figures

☆ HAM: Hierarchical Adapter Merging for Scalable Continual Learning

Eric Nuertey Coleman, Luigi Quarantiello, Samrat Mukherjee, Julio Hurtado, Vincenzo Lomonaco

Continual learning is an essential capability of human cognition, yet it poses significant challenges for current deep learning models. The primary issue is that new knowledge can interfere with previously learned information, causing the model to forget earlier knowledge in favor of the new, a phenomenon known as catastrophic forgetting. Although large pre-trained models can partially mitigate forgetting by leveraging their existing knowledge and over-parameterization, they often struggle when confronted with novel data distributions. Parameter-Efficient Fine-Tuning (PEFT) methods, such as LoRA, enable efficient adaptation to new knowledge. However, they still face challenges in scaling to dynamic learning scenarios and long sequences of tasks, as maintaining one adapter per task introduces complexity and increases the potential for interference. In this paper, we introduce Hierarchical Adapters Merging (HAM), a novel framework that dynamically combines adapters from different tasks during training. This approach enables HAM to scale effectively, allowing it to manage more tasks than competing baselines with improved efficiency. To achieve this, HAM maintains a fixed set of groups that hierarchically consolidate new adapters. For each task, HAM trains a low-rank adapter along with an importance scalar, then dynamically groups tasks based on adapter similarity. Within each group, adapters are pruned, scaled and merge, facilitating transfer learning between related tasks. Extensive experiments on three vision benchmarks show that HAM significantly outperforms state-of-the-art methods, particularly as the number of tasks increases.

☆ B-TGAT: A Bi-directional Temporal Graph Attention Transformer for Clustering Multivariate Spatiotemporal Data

Francis Ndikum Nji, Vandana Janaja, Jianwu Wang

Clustering high-dimensional multivariate spatiotemporal climate data is challenging due to complex temporal dependencies, evolving spatial interactions, and non-stationary dynamics. Conventional clustering methods, including recurrent and convolutional models, often struggle to capture both local and global temporal relationships while preserving spatial context. We present a time-distributed hybrid U-Net autoencoder that integrates a Bi-directional Temporal Graph Attention Transformer (B-TGAT) to guide efficient temporal clustering of multidimensional spatiotemporal climate datasets. The encoder and decoder are equipped with ConvLSTM2D modules that extract joint spatial--temporal features by modeling localized dynamics and spatial correlations over time, and skip connections that preserve multiscale spatial details during feature compression and reconstruction. At the bottleneck, B-TGAT integrates graph-based spatial modeling with attention-driven temporal encoding, enabling adaptive weighting of temporal neighbors and capturing both short and long-range dependencies across regions. This architecture produces discriminative latent embeddings optimized for clustering. Experiments on three distinct spatiotemporal climate datasets demonstrate superior cluster separability, temporal stability, and alignment with known climate transitions compared to state-of-the-art baselines. The integration of ConvLSTM2D, U-Net skip connections, and B-TGAT enhances temporal clustering performance while providing interpretable insights into complex spatiotemporal variability, advancing both methodological development and climate science applications.

comment: 10 pages, In review

☆ TRUST-FS: Tensorized Reliable Unsupervised Multi-View Feature Selection for Incomplete Data

Minghui Lu, Yanyong Huang, Minbo Ma, Dongjie Wang, Xiuwen Yi, Tianrui Li

Multi-view unsupervised feature selection (MUFS), which selects informative features from multi-view unlabeled data, has attracted increasing research interest in recent years. Although great efforts have been devoted to MUFS, several challenges remain: 1) existing methods for incomplete multi-view data are limited to handling missing views and are unable to address the more general scenario of missing variables, where some features have missing values in certain views; 2) most methods address incomplete data by first imputing missing values and then performing feature selection, treating these two processes independently and overlooking their interactions; 3) missing data can result in an inaccurate similarity graph, which reduces the performance of feature selection. To solve this dilemma, we propose a novel MUFS method for incomplete multi-view data with missing variables, termed Tensorized Reliable UnSupervised mulTi-view Feature Selection (TRUST-FS). TRUST-FS introduces a new adaptive-weighted CP decomposition that simultaneously performs feature selection, missing-variable imputation, and view weight learning within a unified tensor factorization framework. By utilizing Subjective Logic to acquire trustworthy cross-view similarity information, TRUST-FS facilitates learning a reliable similarity graph, which subsequently guides feature selection and imputation. Comprehensive experimental results demonstrate the effectiveness and superiority of our method over state-of-the-art methods.

☆ SURGIN: SURrogate-guided Generative INversion for subsurface multiphase flow with quantified uncertainty

Zhao Feng, Bicheng Yan, Luanxiao Zhao, Xianda Shen, Renyu Zhao, Wenhao Wang, Fengshou Zhang

We present a direct inverse modeling method named SURGIN, a SURrogate-guided Generative INversion framework tailed for subsurface multiphase flow data assimilation. Unlike existing inversion methods that require adaptation for each new observational configuration, SURGIN features a zero-shot conditional generation capability, enabling real-time assimilation of unseen monitoring data without task-specific retraining. Specifically, SURGIN synergistically integrates a U-Net enhanced Fourier Neural Operator (U-FNO) surrogate with a score-based generative model (SGM), framing the conditional generation as a surrogate prediction-guidance process in a Bayesian perspective. Instead of directly learning the conditional generation of geological parameters, an unconditional SGM is first pretrained in a self-supervised manner to capture the geological prior, after which posterior sampling is performed by leveraging a differentiable U-FNO surrogate to enable efficient forward evaluations conditioned on unseen observations. Extensive numerical experiments demonstrate SURGIN's capability to decently infer heterogeneous geological fields and predict spatiotemporal flow dynamics with quantified uncertainty across diverse measurement settings. By unifying generative learning with surrogate-guided Bayesian inference, SURGIN establishes a new paradigm for inverse modeling and uncertainty quantification in parametric functional spaces.

☆ Is Meta-Learning Out? Rethinking Unsupervised Few-Shot Classification with Limited Entropy ICCV 2025

Yunchuan Guan, Yu Liu, Ke Zhou, Zhiqi Shen, Jenq-Neng Hwang, Serge Belongie, Lei Li

Meta-learning is a powerful paradigm for tackling few-shot tasks. However, recent studies indicate that models trained with the whole-class training strategy can achieve comparable performance to those trained with meta-learning in few-shot classification tasks. To demonstrate the value of meta-learning, we establish an entropy-limited supervised setting for fair comparisons. Through both theoretical analysis and experimental validation, we establish that meta-learning has a tighter generalization bound compared to whole-class training. We unravel that meta-learning is more efficient with limited entropy and is more robust to label noise and heterogeneous tasks, making it well-suited for unsupervised tasks. Based on these insights, We propose MINO, a meta-learning framework designed to enhance unsupervised performance. MINO utilizes the adaptive clustering algorithm DBSCAN with a dynamic head for unsupervised task construction and a stability-based meta-scaler for robustness against label noise. Extensive experiments confirm its effectiveness in multiple unsupervised few-shot and zero-shot tasks.

comment: Accepted by ICCV 2025

☆ Efficient Cold-Start Recommendation via BPE Token-Level Embedding Initialization with LLM

Yushang Zhao, Xinyue Han, Qian Leng, Qianyi Sun, Haotian Lyu, Chengrui Zhou

The cold-start issue is the challenge when we talk about recommender systems, especially in the case when we do not have the past interaction data of new users or new items. Content-based features or hybrid solutions are common as conventional solutions, but they can only work in a sparse metadata environment with shallow patterns. In this paper, the efficient cold-start recommendation strategy is presented, which is based on the sub word-level representations by applying Byte Pair Encoding (BPE) tokenization and pre-trained Large Language Model (LLM) embedding in the initialization procedure. We obtain fine-grained token-level vectors that are aligned with the BPE vocabulary as opposed to using coarse-grained sentence embeddings. Together, these token embeddings can be used as dense semantic priors on unseen entities, making immediate recommendation performance possible without user-item interaction history. Our mechanism can be compared to collaborative filtering systems and tested over benchmark datasets with stringent cold-start assumptions. Experimental findings show that the given BPE-LLM method achieves higher Recall@k, NDCG@k, and Hit Rate measurements compared to the standard baseline and displays the same capability of sufficient computational performance. Furthermore, we demonstrate that using subword-aware embeddings yields better generalizability and is more interpretable, especially within a multilingual and sparse input setting. The practical application of token-level semantic initialization as a lightweight, but nevertheless effective extension to modern recommender systems in the zero-shot setting is indicated within this work.

☆ CoVariance Filters and Neural Networks over Hilbert Spaces

Claudio Battiloro, Andrea Cavallo, Elvin Isufi

CoVariance Neural Networks (VNNs) perform graph convolutions on the empirical covariance matrix of signals defined over finite-dimensional Hilbert spaces, motivated by robustness and transferability properties. Yet, little is known about how these arguments extend to infinite-dimensional Hilbert spaces. In this work, we take a first step by introducing a novel convolutional learning framework for signals defined over infinite-dimensional Hilbert spaces, centered on the (empirical) covariance operator. We constructively define Hilbert coVariance Filters (HVFs) and design Hilbert coVariance Networks (HVNs) as stacks of HVF filterbanks with nonlinear activations. We propose a principled discretization procedure, and we prove that empirical HVFs can recover the Functional PCA (FPCA) of the filtered signals. We then describe the versatility of our framework with examples ranging from multivariate real-valued functions to reproducing kernel Hilbert spaces. Finally, we validate HVNs on both synthetic and real-world time-series classification tasks, showing robust performance compared to MLP and FPCA-based classifiers.

comment: 6 pages, 3 figures

☆ Concentration inequalities for semidefinite least squares based on data

Filippo Fabiani, Andrea Simonetto

We study data-driven least squares (LS) problems with semidefinite (SD) constraints and derive finite-sample guarantees on the spectrum of their optimal solutions when these constraints are relaxed. In particular, we provide a high confidence bound allowing one to solve a simpler program in place of the full SDLS problem, while ensuring that the eigenvalues of the resulting solution are $\varepsilon$-close of those enforced by the SD constraints. The developed certificate, which consistently shrinks as the number of data increases, turns out to be easy-to-compute, distribution-free, and only requires independent and identically distributed samples. Moreover, when the SDLS is used to learn an unknown quadratic function, we establish bounds on the error between a gradient descent iterate minimizing the surrogate cost obtained with no SD constraints and the true minimizer.

☆ On the Correlation between Individual Fairness and Predictive Accuracy in Probabilistic Models

Alessandro Antonucci, Eric Rossetto, Ivan Duvnjak

We investigate individual fairness in generative probabilistic classifiers by analysing the robustness of posterior inferences to perturbations in private features. Building on established results in robustness analysis, we hypothesise a correlation between robustness and predictive accuracy, specifically, instances exhibiting greater robustness are more likely to be classified accurately. We empirically assess this hypothesis using a benchmark of fourteen datasets with fairness concerns, employing Bayesian networks as the underlying generative models. To address the computational complexity associated with robustness analysis over multiple private features with Bayesian networks, we reformulate the problem as a most probable explanation task in an auxiliary Markov random field. Our experiments confirm the hypothesis about the correlation, suggesting novel directions to mitigate the traditional trade-off between fairness and accuracy.

comment: 15 pages, 9 figures, 1 table

☆ FinSearchComp: Towards a Realistic, Expert-Level Evaluation of Financial Search and Reasoning

Liang Hu, Jianpeng Jiao, Jiashuo Liu, Yanle Ren, Zhoufutu Wen, Kaiyuan Zhang, Xuanliang Zhang, Xiang Gao, Tianci He, Fei Hu, Yali Liao, Zaiyuan Wang, Chenghao Yang, Qianyu Yang, Mingren Yin, Zhiyuan Zeng, Ge Zhang, Xinyi Zhang, Xiying Zhao, Zhenwei Zhu, Hongseok Namkoong, Wenhao Huang, Yuwen Tang

Search has emerged as core infrastructure for LLM-based agents and is widely viewed as critical on the path toward more general intelligence. Finance is a particularly demanding proving ground: analysts routinely conduct complex, multi-step searches over time-sensitive, domain-specific data, making it ideal for assessing both search proficiency and knowledge-grounded reasoning. Yet no existing open financial datasets evaluate data searching capability of end-to-end agents, largely because constructing realistic, complicated tasks requires deep financial expertise and time-sensitive data is hard to evaluate. We present FinSearchComp, the first fully open-source agent benchmark for realistic, open-domain financial search and reasoning. FinSearchComp comprises three tasks -- Time-Sensitive Data Fetching, Simple Historical Lookup, and Complex Historical Investigation -- closely reproduce real-world financial analyst workflows. To ensure difficulty and reliability, we engage 70 professional financial experts for annotation and implement a rigorous multi-stage quality-assurance pipeline. The benchmark includes 635 questions spanning global and Greater China markets, and we evaluate 21 models (products) on it. Grok 4 (web) tops the global subset, approaching expert-level accuracy. DouBao (web) leads on the Greater China subset. Experimental analyses show that equipping agents with web search and financial plugins substantially improves results on FinSearchComp, and the country origin of models and tools impact performance significantly.By aligning with realistic analyst tasks and providing end-to-end evaluation, FinSearchComp offers a professional, high-difficulty testbed for complex financial search and reasoning.

comment: 29 pages

☆ Learning from Heterophilic Graphs: A Spectral Theory Perspective on the Impact of Self-Loops and Parallel Edges

Kushal Bose, Swagatam Das

Graph heterophily poses a formidable challenge to the performance of Message-passing Graph Neural Networks (MP-GNNs). The familiar low-pass filters like Graph Convolutional Networks (GCNs) face performance degradation, which can be attributed to the blending of the messages from dissimilar neighboring nodes. The performance of the low-pass filters on heterophilic graphs still requires an in-depth analysis. In this context, we update the heterophilic graphs by adding a number of self-loops and parallel edges. We observe that eigenvalues of the graph Laplacian decrease and increase respectively by increasing the number of self-loops and parallel edges. We conduct several studies regarding the performance of GCN on various benchmark heterophilic networks by adding either self-loops or parallel edges. The studies reveal that the GCN exhibited either increasing or decreasing performance trends on adding self-loops and parallel edges. In light of the studies, we established connections between the graph spectra and the performance trends of the low-pass filters on the heterophilic graphs. The graph spectra characterize the essential intrinsic properties of the input graph like the presence of connected components, sparsity, average degree, cluster structures, etc. Our work is adept at seamlessly evaluating graph spectrum and properties by observing the performance trends of the low-pass filters without pursuing the costly eigenvalue decomposition. The theoretical foundations are also discussed to validate the impact of adding self-loops and parallel edges on the graph spectrum.

☆ Curriculum Learning for Mesh-based simulations

Paul Garnier, Vincent Lannelongue, Elie Hachem

Graph neural networks (GNNs) have emerged as powerful surrogates for mesh-based computational fluid dynamics (CFD), but training them on high-resolution unstructured meshes with hundreds of thousands of nodes remains prohibitively expensive. We study a \emph{coarse-to-fine curriculum} that accelerates convergence by first training on very coarse meshes and then progressively introducing medium and high resolutions (up to \(3\times10^5\) nodes). Unlike multiscale GNN architectures, the model itself is unchanged; only the fidelity of the training data varies over time. We achieve comparable generalization accuracy while reducing total wall-clock time by up to 50\%. Furthermore, on datasets where our model lacks the capacity to learn the underlying physics, using curriculum learning enables it to break through plateaus.

☆ Discovering Mathematical Equations with Diffusion Language Model

Xiaoxu Han, Chengzhen Ning, Jinghui Zhong, Fubiao Yang, Yu Wang, Xin Mu

Discovering valid and meaningful mathematical equations from observed data plays a crucial role in scientific discovery. While this task, symbolic regression, remains challenging due to the vast search space and the trade-off between accuracy and complexity. In this paper, we introduce DiffuSR, a pre-training framework for symbolic regression built upon a continuous-state diffusion language model. DiffuSR employs a trainable embedding layer within the diffusion process to map discrete mathematical symbols into a continuous latent space, modeling equation distributions effectively. Through iterative denoising, DiffuSR converts an initial noisy sequence into a symbolic equation, guided by numerical data injected via a cross-attention mechanism. We also design an effective inference strategy to enhance the accuracy of the diffusion-based equation generator, which injects logit priors into genetic programming. Experimental results on standard symbolic regression benchmarks demonstrate that DiffuSR achieves competitive performance with state-of-the-art autoregressive methods and generates more interpretable and diverse mathematical expressions.

☆ Sublinear-Time Algorithms for Diagonally Dominant Systems and Applications to the Friedkin-Johnsen Model

Weiming Feng, Zelin Li, Pan Peng

We study sublinear-time algorithms for solving linear systems $Sz = b$, where $S$ is a diagonally dominant matrix, i.e., $|S_{ii}| \geq \delta + \sum_{j \ne i} |S_{ij}|$ for all $i \in [n]$, for some $\delta \geq 0$. We present randomized algorithms that, for any $u \in [n]$, return an estimate $z_u$ of $z^*_u$ with additive error $\varepsilon$ or $\varepsilon \lVert z^*\rVert_\infty$, where $z^*$ is some solution to $Sz^* = b$, and the algorithm only needs to read a small portion of the input $S$ and $b$. For example, when the additive error is $\varepsilon$ and assuming $\delta>0$, we give an algorithm that runs in time $O\left( \frac{\|b\|_\infty^2 S_{\max}}{\delta^3 \varepsilon^2} \log \frac{\| b \|_\infty}{\delta \varepsilon} \right)$, where $S_{\max} = \max_{i \in [n]} |S_{ii}|$. We also prove a matching lower bound, showing that the linear dependence on $S_{\max}$ is optimal. Unlike previous sublinear-time algorithms, which apply only to symmetric diagonally dominant matrices with non-negative diagonal entries, our algorithm works for general strictly diagonally dominant matrices ($\delta > 0$) and a broader class of non-strictly diagonally dominant matrices $(\delta = 0)$. Our approach is based on analyzing a simple probabilistic recurrence satisfied by the solution. As an application, we obtain an improved sublinear-time algorithm for opinion estimation in the Friedkin--Johnsen model.

☆ When Inverse Data Outperforms: Exploring the Pitfalls of Mixed Data in Multi-Stage Fine-Tuning

Mengyi Deng, Xin Li, Tingyu Zhu, Zhicheng Yang, Zhijiang Guo, Wei Wang

Existing work has shown that o1-level performance can be achieved with limited data distillation, but most existing methods focus on unidirectional supervised fine-tuning (SFT), overlooking the intricate interplay between diverse reasoning patterns. In this paper, we construct r1k, a high-quality reverse reasoning dataset derived by inverting 1,000 forward examples from s1k, and examine how SFT and Direct Preference Optimization (DPO) affect alignment under bidirectional reasoning objectives. SFT on r1k yields a 1.6%--6.8% accuracy improvement over s1k across evaluated benchmarks. However, naively mixing forward and reverse data during SFT weakens the directional distinction. Although DPO can partially recover this distinction, it also suppresses less preferred reasoning paths by shifting the probability mass toward irrelevant outputs. These findings suggest that mixed reasoning data introduce conflicting supervision signals, underscoring the need for robust and direction-aware alignment strategies.

☆ Traces Propagation: Memory-Efficient and Scalable Forward-Only Learning in Spiking Neural Networks

Lorenzo Pes, Bojian Yin, Sander Stuijk, Federico Corradi

Spiking Neural Networks (SNNs) provide an efficient framework for processing dynamic spatio-temporal signals and for investigating the learning principles underlying biological neural systems. A key challenge in training SNNs is to solve both spatial and temporal credit assignment. The dominant approach for training SNNs is Backpropagation Through Time (BPTT) with surrogate gradients. However, BPTT is in stark contrast with the spatial and temporal locality observed in biological neural systems and leads to high computational and memory demands, limiting efficient training strategies and on-device learning. Although existing local learning rules achieve local temporal credit assignment by leveraging eligibility traces, they fail to address the spatial credit assignment without resorting to auxiliary layer-wise matrices, which increase memory overhead and hinder scalability, especially on embedded devices. In this work, we propose Traces Propagation (TP), a forward-only, memory-efficient, scalable, and fully local learning rule that combines eligibility traces with a layer-wise contrastive loss without requiring auxiliary layer-wise matrices. TP outperforms other fully local learning rules on NMNIST and SHD datasets. On more complex datasets such as DVS-GESTURE and DVS-CIFAR10, TP showcases competitive performance and scales effectively to deeper SNN architectures such as VGG-9, while providing favorable memory scaling compared to prior fully local scalable rules, for datasets with a significant number of classes. Finally, we show that TP is well suited for practical fine-tuning tasks, such as keyword spotting on the Google Speech Commands dataset, thus paving the way for efficient learning at the edge.

☆ Spiking Vocos: An Energy-Efficient Neural Vocoder

Yukun Chen, Zhaoxi Mu, Andong Li, Peilin Li, Xinyu Yang

Despite the remarkable progress in the synthesis speed and fidelity of neural vocoders, their high energy consumption remains a critical barrier to practical deployment on computationally restricted edge devices. Spiking Neural Networks (SNNs), widely recognized for their high energy efficiency due to their event-driven nature, offer a promising solution for low-resource scenarios. In this paper, we propose Spiking Vocos, a novel spiking neural vocoder with ultra-low energy consumption, built upon the efficient Vocos framework. To mitigate the inherent information bottleneck in SNNs, we design a Spiking ConvNeXt module to reduce Multiply-Accumulate (MAC) operations and incorporate an amplitude shortcut path to preserve crucial signal dynamics. Furthermore, to bridge the performance gap with its Artificial Neural Network (ANN) counterpart, we introduce a self-architectural distillation strategy to effectively transfer knowledge. A lightweight Temporal Shift Module is also integrated to enhance the model's ability to fuse information across the temporal dimension with negligible computational overhead. Experiments demonstrate that our model achieves performance comparable to its ANN counterpart, with UTMOS and PESQ scores of 3.74 and 3.45 respectively, while consuming only 14.7% of the energy. The source code is available at https://github.com/pymaster17/Spiking-Vocos.

☆ Multi-Model Synthetic Training for Mission-Critical Small Language Models

Nolan Platt, Pragyansmita Nayak

Large Language Models (LLMs) have demonstrated remarkable capabilities across many domains, yet their appli- cation to specialized fields remains constrained by the scarcity and complexity of domain-specific training data. We present a novel approach that achieves a 261x cost reduction for maritime intelligence by using LLMs as one-time teachers rather than using them directly for inference. Our method transforms 3.2 billion Automatic Identification System (AIS) vessel tracking records into 21,543 synthetic question and answer pairs through multi-model generation (GPT-4o and o3-mini), preventing over- fitting and ensuring accurate reasoning. The resulting fine-tuned Qwen2.5-7B model achieves 75% accuracy on maritime tasks, while being substantially cheaper than using a larger model for inference. We show that smaller, cheaper models - when fine tuned properly - can provide similar accuracy compared to larger models that are prohibitively expensive. Our work contributes to the growing field of synthetic dataset generation for specialized AI applications and presents a highly reproducible framework for domains where manual annotation is infeasible. Beyond expand- ing research in the growing field of specialized small language models, our approach has immediate applications in maritime safety, security operations, and vessel traffic management systems in various industries.

comment: 8 pages. Accepted as a full paper to the 3rd International Conference on Foundation and Large Language Models (IEEE FLLM) 2025

☆ ReTrack: Data Unlearning in Diffusion Models through Redirecting the Denoising Trajectory

Qitan Shi, Cheng Jin, Jiawei Zhang, Yuantao Gu

Diffusion models excel at generating high-quality, diverse images but suffer from training data memorization, raising critical privacy and safety concerns. Data unlearning has emerged to mitigate this issue by removing the influence of specific data without retraining from scratch. We propose ReTrack, a fast and effective data unlearning method for diffusion models. ReTrack employs importance sampling to construct a more efficient fine-tuning loss, which we approximate by retaining only dominant terms. This yields an interpretable objective that redirects denoising trajectories toward the $k$-nearest neighbors, enabling efficient unlearning while preserving generative quality. Experiments on MNIST T-Shirt, CelebA-HQ, CIFAR-10, and Stable Diffusion show that ReTrack achieves state-of-the-art performance, striking the best trade-off between unlearning strength and generation quality preservation.

☆ Ensemble Visualization With Variational Autoencoder

Cenyang Wu, Qinhan Yu, Liang Zhou

We present a new method to visualize data ensembles by constructing structured probabilistic representations in latent spaces, i.e., lower-dimensional representations of spatial data features. Our approach transforms the spatial features of an ensemble into a latent space through feature space conversion and unsupervised learning using a variational autoencoder (VAE). The resulting latent spaces follow multivariate standard Gaussian distributions, enabling analytical computation of confidence intervals and density estimation of the probabilistic distribution that generates the data ensemble. Preliminary results on a weather forecasting ensemble demonstrate the effectiveness and versatility of our method.

comment: Accepted by the IEEE Workshop on Uncertainty Visualization

☆ Data-driven Methods of Extracting Text Structure and Information Transfer

Shinichi Honna, Taichi Murayama, Akira Matsui

The Anna Karenina Principle (AKP) holds that success requires satisfying a small set of essential conditions, whereas failure takes diverse forms. We test AKP, its reverse, and two further patterns described as ordered and noisy across novels, online encyclopedias, research papers, and movies. Texts are represented as sequences of functional blocks, and convergence is assessed in transition order and position. Results show that structural principles vary by medium: novels follow reverse AKP in order, Wikipedia combines AKP with ordered patterns, academic papers display reverse AKP in order but remain noisy in position, and movies diverge by genre. Success therefore depends on structural constraints that are specific to each medium, while failure assumes different shapes across domains.

☆ Bridging Performance Gaps for Foundation Models: A Post-Training Strategy for ECGFounder

Ya Zhou, Yujie Yang, Xiaohan Fan, Wei Zhao

ECG foundation models are increasingly popular due to their adaptability across various tasks. However, their clinical applicability is often limited by performance gaps compared to task-specific models, even after pre-training on large ECG datasets and fine-tuning on target data. This limitation is likely due to the lack of an effective post-training strategy. In this paper, we propose a simple yet effective post-training approach to enhance ECGFounder, a state-of-the-art ECG foundation model pre-trained on over 7 million ECG recordings. Experiments on the PTB-XL benchmark show that our approach improves the baseline fine-tuning strategy by 1.2%-3.3% in macro AUROC and 5.3%-20.9% in macro AUPRC. Additionally, our method outperforms several recent state-of-the-art approaches, including task-specific and advanced architectures. Further evaluation reveals that our method is more stable and sample-efficient compared to the baseline, achieving a 9.1% improvement in macro AUROC and a 34.9% improvement in macro AUPRC using just 10% of the training data. Ablation studies identify key components, such as stochastic depth and preview linear probing, that contribute to the enhanced performance. These findings underscore the potential of post-training strategies to improve ECG foundation models, and we hope this work will contribute to the continued development of foundation models in the ECG domain.

comment: A simple yet effective strategy for ECG foundation models

☆ Dual-Stage Reweighted MoE for Long-Tailed Egocentric Mistake Detection

Boyu Han, Qianqian Xu, Shilong Bao, Zhiyong Yang, Sicong Li, Qingming Huang

In this report, we address the problem of determining whether a user performs an action incorrectly from egocentric video data. To handle the challenges posed by subtle and infrequent mistakes, we propose a Dual-Stage Reweighted Mixture-of-Experts (DR-MoE) framework. In the first stage, features are extracted using a frozen ViViT model and a LoRA-tuned ViViT model, which are combined through a feature-level expert module. In the second stage, three classifiers are trained with different objectives: reweighted cross-entropy to mitigate class imbalance, AUC loss to improve ranking under skewed distributions, and label-aware loss with sharpness-aware minimization to enhance calibration and generalization. Their predictions are fused using a classification-level expert module. The proposed method achieves strong performance, particularly in identifying rare and ambiguous mistake instances. The code is available at https://github.com/boyuh/DR-MoE.

☆ Causal Discovery via Quantile Partial Effect

Yikang Chen, Xingzhe Sun, Dehui Du

Quantile Partial Effect (QPE) is a statistic associated with conditional quantile regression, measuring the effect of covariates at different levels. Our theory demonstrates that when the QPE of cause on effect is assumed to lie in a finite linear span, cause and effect are identifiable from their observational distribution. This generalizes previous identifiability results based on Functional Causal Models (FCMs) with additive, heteroscedastic noise, etc. Meanwhile, since QPE resides entirely at the observational level, this parametric assumption does not require considering mechanisms, noise, or even the Markov assumption, but rather directly utilizes the asymmetry of shape characteristics in the observational distribution. By performing basis function tests on the estimated QPE, causal directions can be distinguished, which is empirically shown to be effective in experiments on a large number of bivariate causal discovery datasets. For multivariate causal discovery, leveraging the close connection between QPE and score functions, we find that Fisher Information is sufficient as a statistical measure to determine causal order when assumptions are made about the second moment of QPE. We validate the feasibility of using Fisher Information to identify causal order on multiple synthetic and real-world multivariate causal discovery datasets.

comment: 29 pages, 6 figures

☆ Improving Accuracy and Efficiency of Implicit Neural Representations: Making SIREN a WINNER

Hemanth Chandravamsi, Dhanush V. Shenoy, Steven H. Frankel

We identify and address a fundamental limitation of sinusoidal representation networks (SIRENs), a class of implicit neural representations. SIRENs Sitzmann et al. (2020), when not initialized appropriately, can struggle at fitting signals that fall outside their frequency support. In extreme cases, when the network's frequency support misaligns with the target spectrum, a 'spectral bottleneck' phenomenon is observed, where the model yields to a near-zero output and fails to recover even the frequency components that are within its representational capacity. To overcome this, we propose WINNER - Weight Initialization with Noise for Neural Representations. WINNER perturbs uniformly initialized weights of base SIREN with Gaussian noise - whose noise scales are adaptively determined by the spectral centroid of the target signal. Similar to random Fourier embeddings, this mitigates 'spectral bias' but without introducing additional trainable parameters. Our method achieves state-of-the-art audio fitting and significant gains in image and 3D shape fitting tasks over base SIREN. Beyond signal fitting, WINNER suggests new avenues in adaptive, target-aware initialization strategies for optimizing deep neural network training. For code and data visit cfdlabtechnion.github.io/siren_square/.

☆ BAPFL: Exploring Backdoor Attacks Against Prototype-based Federated Learning

Honghong Zeng, Jiong Lou, Zhe Wang, Hefeng Zhou, Chentao Wu, Wei Zhao, Jie Li

Prototype-based federated learning (PFL) has emerged as a promising paradigm to address data heterogeneity problems in federated learning, as it leverages mean feature vectors as prototypes to enhance model generalization. However, its robustness against backdoor attacks remains largely unexplored. In this paper, we identify that PFL is inherently resistant to existing backdoor attacks due to its unique prototype learning mechanism and local data heterogeneity. To further explore the security of PFL, we propose BAPFL, the first backdoor attack method specifically designed for PFL frameworks. BAPFL integrates a prototype poisoning strategy with a trigger optimization mechanism. The prototype poisoning strategy manipulates the trajectories of global prototypes to mislead the prototype training of benign clients, pushing their local prototypes of clean samples away from the prototypes of trigger-embedded samples. Meanwhile, the trigger optimization mechanism learns a unique and stealthy trigger for each potential target label, and guides the prototypes of trigger-embedded samples to align closely with the global prototype of the target label. Experimental results across multiple datasets and PFL variants demonstrate that BAPFL achieves a 35\%-75\% improvement in attack success rate compared to traditional backdoor attacks, while preserving main task accuracy. These results highlight the effectiveness, stealthiness, and adaptability of BAPFL in PFL.

☆ MMMS: Multi-Modal Multi-Surface Interactive Segmentation

Robin Schön, Julian Lorenz, Katja Ludwig, Daniel Kienzle, Rainer Lienhart

In this paper, we present a method to interactively create segmentation masks on the basis of user clicks. We pay particular attention to the segmentation of multiple surfaces that are simultaneously present in the same image. Since these surfaces may be heavily entangled and adjacent, we also present a novel extended evaluation metric that accounts for the challenges of this scenario. Additionally, the presented method is able to use multi-modal inputs to facilitate the segmentation task. At the center of this method is a network architecture which takes as input an RGB image, a number of non-RGB modalities, an erroneous mask, and encoded clicks. Based on this input, the network predicts an improved segmentation mask. We design our architecture such that it adheres to two conditions: (1) The RGB backbone is only available as a black-box. (2) To reduce the response time, we want our model to integrate the interaction-specific information after the image feature extraction and the multi-modal fusion. We refer to the overall task as Multi-Modal Multi-Surface interactive segmentation (MMMS). We are able to show the effectiveness of our multi-modal fusion strategy. Using additional modalities, our system reduces the NoC@90 by up to 1.28 clicks per surface on average on DeLiVER and up to 1.19 on MFNet. On top of this, we are able to show that our RGB-only baseline achieves competitive, and in some cases even superior performance when tested in a classical, single-mask interactive segmentation scenario.

comment: 19 pages, 11 figures, 10 pages

☆ Spatiotemporal graph neural process for reconstruction, extrapolation, and classification of cardiac trajectories

Jaume Banus, Augustin C. Ogier, Roger Hullin, Philippe Meyer, Ruud B. van Heeswijk, Jonas Richiardi

We present a probabilistic framework for modeling structured spatiotemporal dynamics from sparse observations, focusing on cardiac motion. Our approach integrates neural ordinary differential equations (NODEs), graph neural networks (GNNs), and neural processes into a unified model that captures uncertainty, temporal continuity, and anatomical structure. We represent dynamic systems as spatiotemporal multiplex graphs and model their latent trajectories using a GNN-parameterized vector field. Given the sparse context observations at node and edge levels, the model infers a distribution over latent initial states and control variables, enabling both interpolation and extrapolation of trajectories. We validate the method on three synthetic dynamical systems (coupled pendulum, Lorenz attractor, and Kuramoto oscillators) and two real-world cardiac imaging datasets - ACDC (N=150) and UK Biobank (N=526) - demonstrating accurate reconstruction, extrapolation, and disease classification capabilities. The model accurately reconstructs trajectories and extrapolates future cardiac cycles from a single observed cycle. It achieves state-of-the-art results on the ACDC classification task (up to 99% accuracy), and detects atrial fibrillation in UK Biobank subjects with competitive performance (up to 67% accuracy). This work introduces a flexible approach for analyzing cardiac motion and offers a foundation for graph-based learning in structured biomedical spatiotemporal time-series data.

☆ Sy-FAR: Symmetry-based Fair Adversarial Robustness

Haneen Najjar, Eyal Ronen, Mahmood Sharif

Security-critical machine-learning (ML) systems, such as face-recognition systems, are susceptible to adversarial examples, including real-world physically realizable attacks. Various means to boost ML's adversarial robustness have been proposed; however, they typically induce unfair robustness: It is often easier to attack from certain classes or groups than from others. Several techniques have been developed to improve adversarial robustness while seeking perfect fairness between classes. Yet, prior work has focused on settings where security and fairness are less critical. Our insight is that achieving perfect parity in realistic fairness-critical tasks, such as face recognition, is often infeasible -- some classes may be highly similar, leading to more misclassifications between them. Instead, we suggest that seeking symmetry -- i.e., attacks from class $i$ to $j$ would be as successful as from $j$ to $i$ -- is more tractable. Intuitively, symmetry is a desirable because class resemblance is a symmetric relation in most domains. Additionally, as we prove theoretically, symmetry between individuals induces symmetry between any set of sub-groups, in contrast to other fairness notions where group-fairness is often elusive. We develop Sy-FAR, a technique to encourage symmetry while also optimizing adversarial robustness and extensively evaluate it using five datasets, with three model architectures, including against targeted and untargeted realistic attacks. The results show Sy-FAR significantly improves fair adversarial robustness compared to state-of-the-art methods. Moreover, we find that Sy-FAR is faster and more consistent across runs. Notably, Sy-FAR also ameliorates another type of unfairness we discover in this work -- target classes that adversarial examples are likely to be classified into become significantly less vulnerable after inducing symmetry.

comment: 20 pages, 11 figures

☆ Rethinking the Evaluation of Alignment Methods: Insights into Diversity, Generalisation, and Safety

Denis Janiak, Julia Moska, Dawid Motyka, Karolina Seweryn, Paweł Walkowiak, Bartosz Żuk, Arkadiusz Janz

Large language models (LLMs) require careful alignment to balance competing objectives - factuality, safety, conciseness, proactivity, and diversity. Existing studies focus on individual techniques or specific dimensions, lacking a holistic assessment of the inherent trade-offs. We propose a unified evaluation framework that compares LLM alignment methods (PPO, DPO, ORPO, KTO) across these five axes, using both in-distribution and out-of-distribution datasets. Leveraging a specialized LLM-as-Judge prompt, validated through human studies, we reveal that DPO and KTO excel in factual accuracy, PPO and DPO lead in safety, and PPO best balances conciseness with proactivity. Our findings provide insights into trade-offs of common alignment methods, guiding the development of more balanced and reliable LLMs.

☆ HLSMAC: A New StarCraft Multi-Agent Challenge for High-Level Strategic Decision-Making

Xingxing Hong, Yungong Wang, Dexin Jin, Ye Yuan, Ximing Huang, Zijian Wu, Wenxin Li

Benchmarks are crucial for assessing multi-agent reinforcement learning (MARL) algorithms. While StarCraft II-related environments have driven significant advances in MARL, existing benchmarks like SMAC focus primarily on micromanagement, limiting comprehensive evaluation of high-level strategic intelligence. To address this, we introduce HLSMAC, a new cooperative MARL benchmark with 12 carefully designed StarCraft II scenarios based on classical stratagems from the Thirty-Six Stratagems. Each scenario corresponds to a specific stratagem and is designed to challenge agents with diverse strategic elements, including tactical maneuvering, timing coordination, and deception, thereby opening up avenues for evaluating high-level strategic decision-making capabilities. We also propose novel metrics across multiple dimensions beyond conventional win rate, such as ability utilization and advancement efficiency, to assess agents' overall performance within the HLSMAC environment. We integrate state-of-the-art MARL algorithms and LLM-based agents with our benchmark and conduct comprehensive experiments. The results demonstrate that HLSMAC serves as a robust testbed for advancing multi-agent strategic decision-making.

comment: 30 pages, 13 figures with appendix

☆ Soft Gradient Boosting with Learnable Feature Transforms for Sequential Regression

Huseyin Karaca, Suleyman Serdar Kozat

We propose a soft gradient boosting framework for sequential regression that embeds a learnable linear feature transform within the boosting procedure. At each boosting iteration, we train a soft decision tree and learn a linear input feature transform Q together. This approach is particularly advantageous in high-dimensional, data-scarce scenarios, as it discovers the most relevant input representations while boosting. We demonstrate, using both synthetic and real-world datasets, that our method effectively and efficiently increases the performance by an end-to-end optimization of feature selection/transform and boosting while avoiding overfitting. We also extend our algorithm to differentiable non-linear transforms if overfitting is not a problem. To support reproducibility and future work, we share our code publicly.

☆ Reversible Deep Equilibrium Models

Sam McCallum, Kamran Arora, James Foster

Deep Equilibrium Models (DEQs) are an interesting class of implicit model where the model output is implicitly defined as the fixed point of a learned function. These models have been shown to outperform explicit (fixed-depth) models in large-scale tasks by trading many deep layers for a single layer that is iterated many times. However, gradient calculation through DEQs is approximate. This often leads to unstable training dynamics and requires regularisation or many function evaluations to fix. Here, we introduce Reversible Deep Equilibrium Models (RevDEQs) that allow for exact gradient calculation, no regularisation and far fewer function evaluations than DEQs. We show that RevDEQs achieve state-of-the-art performance on language modelling and image classification tasks against comparable implicit and explicit models.

☆ TimeCluster with PCA is Equivalent to Subspace Identification of Linear Dynamical Systems

Christian L. Hines, Samuel Spillard, Daniel P. Martin

TimeCluster is a visual analytics technique for discovering structure in long multivariate time series by projecting overlapping windows of data into a low-dimensional space. We show that, when Principal Component Analysis (PCA) is chosen as the dimensionality reduction technique, this procedure is mathematically equivalent to classical linear subspace identification (block-Hankel matrix plus Singular Vector Decomposition (SVD)). In both approaches, the same low-dimensional linear subspace is extracted from the time series data. We first review the TimeCluster method and the theory of subspace system identification. Then we show that forming the sliding-window matrix of a time series yields a Hankel matrix, so applying PCA (via SVD) to this matrix recovers the same principal directions as subspace identification. Thus the cluster coordinates from TimeCluster coincide with the subspace identification methods. We present experiments on synthetic and real dynamical signals confirming that the two embeddings coincide. Finally, we explore and discuss future opportunities enabled by this equivalence, including forecasting from the identified state space, streaming/online extensions, incorporating and visualising external inputs and robust techniques for displaying underlying trends in corrupted data.

comment: 15 pages, 9 figures

☆ Towards Context-Aware Human-like Pointing Gestures with RL Motion Imitation

Anna Deichler, Siyang Wang, Simon Alexanderson, Jonas Beskow

Pointing is a key mode of interaction with robots, yet most prior work has focused on recognition rather than generation. We present a motion capture dataset of human pointing gestures covering diverse styles, handedness, and spatial targets. Using reinforcement learning with motion imitation, we train policies that reproduce human-like pointing while maximizing precision. Results show our approach enables context-aware pointing behaviors in simulation, balancing task performance with natural dynamics.

comment: Presented at the Context-Awareness in HRI (CONAWA) Workshop, ACM/IEEE International Conference on Human-Robot Interaction (HRI 2022), March 7, 2022

☆ Tool-R1: Sample-Efficient Reinforcement Learning for Agentic Tool Use

Yabo Zhang, Yihan Zeng, Qingyun Li, Zhen Hu, Kavin Han, Wangmeng Zuo

Large language models (LLMs) have demonstrated strong capabilities in language understanding and reasoning, yet they remain limited when tackling real-world tasks that require up-to-date knowledge, precise operations, or specialized tool use. To address this, we propose Tool-R1, a reinforcement learning framework that enables LLMs to perform general, compositional, and multi-step tool use by generating executable Python code. Tool-R1 supports integration of user-defined tools and standard libraries, with variable sharing across steps to construct coherent workflows. An outcome-based reward function, combining LLM-based answer judgment and code execution success, guides policy optimization. To improve training efficiency, we maintain a dynamic sample queue to cache and reuse high-quality trajectories, reducing the overhead of costly online sampling. Experiments on the GAIA benchmark show that Tool-R1 substantially improves both accuracy and robustness, achieving about 10\% gain over strong baselines, with larger improvements on complex multi-step tasks. These results highlight the potential of Tool-R1 for enabling reliable and efficient tool-augmented reasoning in real-world applications. Our code will be available at https://github.com/YBYBZhang/Tool-R1.

☆ Safe Reinforcement Learning using Action Projection: Safeguard the Policy or the Environment?

Hannah Markgraf, Shamburaj Sawant, Hanna Krasowski, Lukas Schäfer, Sebastien Gros, Matthias Althoff

Projection-based safety filters, which modify unsafe actions by mapping them to the closest safe alternative, are widely used to enforce safety constraints in reinforcement learning (RL). Two integration strategies are commonly considered: Safe environment RL (SE-RL), where the safeguard is treated as part of the environment, and safe policy RL (SP-RL), where it is embedded within the policy through differentiable optimization layers. Despite their practical relevance in safety-critical settings, a formal understanding of their differences is lacking. In this work, we present a theoretical comparison of SE-RL and SP-RL. We identify a key distinction in how each approach is affected by action aliasing, a phenomenon in which multiple unsafe actions are projected to the same safe action, causing information loss in the policy gradients. In SE-RL, this effect is implicitly approximated by the critic, while in SP-RL, it manifests directly as rank-deficient Jacobians during backpropagation through the safeguard. Our contributions are threefold: (i) a unified formalization of SE-RL and SP-RL in the context of actor-critic algorithms, (ii) a theoretical analysis of their respective policy gradient estimates, highlighting the role of action aliasing, and (iii) a comparative study of mitigation strategies, including a novel penalty-based improvement for SP-RL that aligns with established SE-RL practices. Empirical results support our theoretical predictions, showing that action aliasing is more detrimental for SP-RL than for SE-RL. However, with appropriate improvement strategies, SP-RL can match or outperform improved SE-RL across a range of environments. These findings provide actionable insights for choosing and refining projection-based safe RL methods based on task characteristics.

☆ Gesture Evaluation in Virtual Reality

Axel Wiebe Werner, Jonas Beskow, Anna Deichler

Gestures are central to human communication, enriching interactions through non-verbal expression. Virtual avatars increasingly use AI-generated gestures to enhance life-likeness, yet evaluations have largely been confined to 2D. Virtual Reality (VR) provides an immersive alternative that may affect how gestures are perceived. This paper presents a comparative evaluation of computer-generated gestures in VR and 2D, examining three models from the 2023 GENEA Challenge. Results show that gestures viewed in VR were rated slightly higher on average, with the strongest effect observed for motion-capture "true movement." While model rankings remained consistent across settings, VR influenced participants' overall perception and offered unique benefits over traditional 2D evaluation.

comment: Published in Proceedings of the 26th International Conference on Multimodal Interaction (ICMI '24), ACM. Copyright 2024 ACM. Licensed under CC BY

☆ Energy-Efficient Quantized Federated Learning for Resource-constrained IoT devices

Wilfrid Sougrinoma Compaoré, Yaya Etiabi, El Mehdi Amhoud, Mohamad Assaad

Federated Learning (FL) has emerged as a promising paradigm for enabling collaborative machine learning while preserving data privacy, making it particularly suitable for Internet of Things (IoT) environments. However, resource-constrained IoT devices face significant challenges due to limited energy,unreliable communication channels, and the impracticality of assuming infinite blocklength transmission. This paper proposes a federated learning framework for IoT networks that integrates finite blocklength transmission, model quantization, and an error-aware aggregation mechanism to enhance energy efficiency and communication reliability. The framework also optimizes uplink transmission power to balance energy savings and model performance. Simulation results demonstrate that the proposed approach significantly reduces energy consumption by up to 75\% compared to a standard FL model, while maintaining robust model accuracy, making it a viable solution for FL in real-world IoT scenarios with constrained resources. This work paves the way for efficient and reliable FL implementations in practical IoT deployments. Index Terms: Federated learning, IoT, finite blocklength, quantization, energy efficiency.

comment: 6 pages, accepted at IEEE PIMRC 2025

☆ Fast reconstruction of degenerate populations of conductance-based neuron models from spike times

Julien Brandoit, Damien Ernst, Guillaume Drion, Arthur Fyon

Neurons communicate through spikes, and spike timing is a crucial part of neuronal processing. Spike times can be recorded experimentally both intracellularly and extracellularly, and are the main output of state-of-the-art neural probes. On the other hand, neuronal activity is controlled at the molecular level by the currents generated by many different transmembrane proteins called ion channels. Connecting spike timing to ion channel composition remains an arduous task to date. To address this challenge, we developed a method that combines deep learning with a theoretical tool called Dynamic Input Conductances (DICs), which reduce the complexity of ion channel interactions into three interpretable components describing how neurons spike. Our approach uses deep learning to infer DICs directly from spike times and then generates populations of "twin" neuron models that replicate the observed activity while capturing natural variability in membrane channel composition. The method is fast, accurate, and works using only spike recordings. We also provide open-source software with a graphical interface, making it accessible to researchers without programming expertise.

☆ EmbeddedML: A New Optimized and Fast Machine Learning Library

Halil Hüseyin Çalışkan, Talha Koruk

Machine learning models and libraries can train datasets of different sizes and perform prediction and classification operations, but machine learning models and libraries cause slow and long training times on large datasets. This article introduces EmbeddedML, a training-time-optimized and mathematically enhanced machine learning library. The speed was increased by approximately times compared to scikit-learn without any loss in terms of accuracy in regression models such as Multiple Linear Regression. Logistic Regression and Support Vector Machines (SVM) algorithms have been mathematically rewritten to reduce training time and increase accuracy in classification models. With the applied mathematical improvements, training time has been reduced by approximately 2 times for SVM on small datasets and by around 800 times on large datasets, and by approximately 4 times for Logistic Regression, compared to the scikit-learn implementation. In summary, the EmbeddedML library offers regression, classification, clustering, and dimensionality reduction algorithms that are mathematically rewritten and optimized to reduce training time.

comment: 10 pages, 7 figures

☆ MEGAN: Mixture of Experts for Robust Uncertainty Estimation in Endoscopy Videos MICCAI

Damola Agbelese, Krishna Chaitanya, Pushpak Pati, Chaitanya Parmar, Pooya Mobadersany, Shreyas Fadnavis, Lindsey Surace, Shadi Yarandi, Louis R. Ghanem, Molly Lucas, Tommaso Mansi, Oana Gabriela Cula, Pablo F. Damasceno, Kristopher Standish

Reliable uncertainty quantification (UQ) is essential in medical AI. Evidential Deep Learning (EDL) offers a computationally efficient way to quantify model uncertainty alongside predictions, unlike traditional methods such as Monte Carlo (MC) Dropout and Deep Ensembles (DE). However, all these methods often rely on a single expert's annotations as ground truth for model training, overlooking the inter-rater variability in healthcare. To address this issue, we propose MEGAN, a Multi-Expert Gating Network that aggregates uncertainty estimates and predictions from multiple AI experts via EDL models trained with diverse ground truths and modeling strategies. MEGAN's gating network optimally combines predictions and uncertainties from each EDL model, enhancing overall prediction confidence and calibration. We extensively benchmark MEGAN on endoscopy videos for Ulcerative colitis (UC) disease severity estimation, assessed by visual labeling of Mayo Endoscopic Subscore (MES), where inter-rater variability is prevalent. In large-scale prospective UC clinical trial, MEGAN achieved a 3.5% improvement in F1-score and a 30.5% reduction in Expected Calibration Error (ECE) compared to existing methods. Furthermore, MEGAN facilitated uncertainty-guided sample stratification, reducing the annotation burden and potentially increasing efficiency and consistency in UC trials.

comment: 11 pages, 2 figures, 1 table, accepted at UNSURE, MICCAI

☆ BATR-FST: Bi-Level Adaptive Token Refinement for Few-Shot Transformers IJCNN

Mohammed Al-Habib, Zuping Zhang, Abdulrahman Noman

Vision Transformers (ViTs) have shown significant promise in computer vision applications. However, their performance in few-shot learning is limited by challenges in refining token-level interactions, struggling with limited training data, and developing a strong inductive bias. Existing methods often depend on inflexible token matching or basic similarity measures, which limit the effective incorporation of global context and localized feature refinement. To address these challenges, we propose Bi-Level Adaptive Token Refinement for Few-Shot Transformers (BATR-FST), a two-stage approach that progressively improves token representations and maintains a robust inductive bias for few-shot classification. During the pre-training phase, Masked Image Modeling (MIM) provides Vision Transformers (ViTs) with transferable patch-level representations by recreating masked image regions, providing a robust basis for subsequent adaptation. In the meta-fine-tuning phase, BATR-FST incorporates a Bi-Level Adaptive Token Refinement module that utilizes Token Clustering to capture localized interactions, Uncertainty-Aware Token Weighting to prioritize dependable features, and a Bi-Level Attention mechanism to balance intra-cluster and inter-cluster relationships, thereby facilitating thorough token refinement. Furthermore, Graph Token Propagation ensures semantic consistency between support and query instances, while a Class Separation Penalty preserves different class borders, enhancing discriminative capability. Extensive experiments on three benchmark few-shot datasets demonstrate that BATR-FST achieves superior results in both 1-shot and 5-shot scenarios and improves the few-shot classification via transformers.

comment: This paper has been accepted for publication at the IEEE International Joint Conference on Neural Networks (IJCNN), Rome, Italy 2025

☆ Similarity-Distance-Magnitude Activations

Allen Schmaltz

We introduce a more robust and interpretable formulation of the standard softmax activation function commonly used with neural networks by adding Similarity (i.e., correctly predicted depth-matches into training) awareness and Distance-to-training-distribution awareness to the existing output Magnitude (i.e., decision-boundary) awareness. When used as the final-layer activation with language models, the resulting Similarity-Distance-Magnitude (SDM) activation function is more robust than the softmax function to co-variate shifts and out-of-distribution inputs in high-probability regions, and provides interpretability-by-exemplar via dense matching. Complementing the prediction-conditional estimates, the SDM activation enables a partitioning of the class-wise empirical CDFs to guard against low class-wise recall among selective classifications. These properties make it preferable for selective classification, even when considering post-hoc calibration methods over the softmax.

comment: 17 pages, 5 tables, 1 algorithm. arXiv admin note: substantial text overlap with arXiv:2502.20167

☆ Toward Ownership Understanding of Objects: Active Question Generation with Large Language Model and Probabilistic Generative Model

Saki Hashimoto, Shoichi Hasegawa, Tomochika Ishikawa, Akira Taniguchi, Yoshinobu Hagiwara, Lotfi El Hafi, Tadahiro Taniguchi

Robots operating in domestic and office environments must understand object ownership to correctly execute instructions such as ``Bring me my cup.'' However, ownership cannot be reliably inferred from visual features alone. To address this gap, we propose Active Ownership Learning (ActOwL), a framework that enables robots to actively generate and ask ownership-related questions to users. ActOwL employs a probabilistic generative model to select questions that maximize information gain, thereby acquiring ownership knowledge efficiently to improve learning efficiency. Additionally, by leveraging commonsense knowledge from Large Language Models (LLM), objects are pre-classified as either shared or owned, and only owned objects are targeted for questioning. Through experiments in a simulated home environment and a real-world laboratory setting, ActOwL achieved significantly higher ownership clustering accuracy with fewer questions than baseline methods. These findings demonstrate the effectiveness of combining active inference with LLM-guided commonsense reasoning, advancing the capability of robots to acquire ownership knowledge for practical and socially appropriate task execution.

comment: Submitted to AROB-ISBC 2026 (Journal Track option)

☆ DeltaHedge: A Multi-Agent Framework for Portfolio Options Optimization

Feliks Bańka, Jarosław A. Chudziak

In volatile financial markets, balancing risk and return remains a significant challenge. Traditional approaches often focus solely on equity allocation, overlooking the strategic advantages of options trading for dynamic risk hedging. This work presents DeltaHedge, a multi-agent framework that integrates options trading with AI-driven portfolio management. By combining advanced reinforcement learning techniques with an ensembled options-based hedging strategy, DeltaHedge enhances risk-adjusted returns and stabilizes portfolio performance across varying market conditions. Experimental results demonstrate that DeltaHedge outperforms traditional strategies and standalone models, underscoring its potential to transform practical portfolio management in complex financial environments. Building on these findings, this paper contributes to the fields of quantitative finance and AI-driven portfolio optimization by introducing a novel multi-agent system for integrating options trading strategies, addressing a gap in the existing literature.

comment: Presented at Pacific Asia Conference on Information Systems (PACIS 2025), Kuala Lumpur. Official proceedings available at https://aisel.aisnet.org/pacis2025/aiandml/aiandml/25/. 16 pages, 7 figures, 3 tables

☆ Force-Modulated Visual Policy for Robot-Assisted Dressing with Arm Motions

Alexis Yihong Hao, Yufei Wang, Navin Sriram Ravie, Bharath Hegde, David Held, Zackory Erickson

Robot-assisted dressing has the potential to significantly improve the lives of individuals with mobility impairments. To ensure an effective and comfortable dressing experience, the robot must be able to handle challenging deformable garments, apply appropriate forces, and adapt to limb movements throughout the dressing process. Prior work often makes simplifying assumptions -- such as static human limbs during dressing -- which limits real-world applicability. In this work, we develop a robot-assisted dressing system capable of handling partial observations with visual occlusions, as well as robustly adapting to arm motions during the dressing process. Given a policy trained in simulation with partial observations, we propose a method to fine-tune it in the real world using a small amount of data and multi-modal feedback from vision and force sensing, to further improve the policy's adaptability to arm motions and enhance safety. We evaluate our method in simulation with simplified articulated human meshes and in a real world human study with 12 participants across 264 dressing trials. Our policy successfully dresses two long-sleeve everyday garments onto the participants while being adaptive to various kinds of arm motions, and greatly outperforms prior baselines in terms of task completion and user feedback. Video are available at https://dressing-motion.github.io/.

comment: CoRL 2025

☆ Deep Generative and Discriminative Digital Twin endowed with Variational Autoencoder for Unsupervised Predictive Thermal Condition Monitoring of Physical Robots in Industry 6.0 and Society 6.0

Eric Guiffo Kaigom

Robots are unrelentingly used to achieve operational efficiency in Industry 4.0 along with symbiotic and sustainable assistance for the work-force in Industry 5.0. As resilience, robustness, and well-being are required in anti-fragile manufacturing and human-centric societal tasks, an autonomous anticipation and adaption to thermal saturation and burns due to motors overheating become instrumental for human safety and robot availability. Robots are thereby expected to self-sustain their performance and deliver user experience, in addition to communicating their capability to other agents in advance to ensure fully automated thermally feasible tasks, and prolong their lifetime without human intervention. However, the traditional robot shutdown, when facing an imminent thermal saturation, inhibits productivity in factories and comfort in the society, while cooling strategies are hard to implement after the robot acquisition. In this work, smart digital twins endowed with generative AI, i.e., variational autoencoders, are leveraged to manage thermally anomalous and generate uncritical robot states. The notion of thermal difficulty is derived from the reconstruction error of variational autoencoders. A robot can use this score to predict, anticipate, and share the thermal feasibility of desired motion profiles to meet requirements from emerging applications in Industry 6.0 and Society 6.0.

comment: $\copyright$ 2025 the authors. This work has been accepted to the to the 10th IFAC Symposium on Mechatronic Systems & 14th IFAC Symposium on Robotics July 15-18, 2025 || Paris, France for publication under a Creative Commons Licence CC-BY-NC-ND

☆ Deep Learning for Model-Free Prediction of Thermal States of Robot Joint Motors

Trung Kien La, Eric Guiffo Kaigom

In this work, deep neural networks made up of multiple hidden Long Short-Term Memory (LSTM) and Feedforward layers are trained to predict the thermal behavior of the joint motors of robot manipulators. A model-free and scalable approach is adopted. It accommodates complexity and uncertainty challenges stemming from the derivation, identification, and validation of a large number of parameters of an approximation model that is hardly available. To this end, sensed joint torques are collected and processed to foresee the thermal behavior of joint motors. Promising prediction results of the machine learning based capture of the temperature dynamics of joint motors of a redundant robot with seven joints are presented.

comment: $\copyright$ 2025 the authors. This work has been accepted to the 10th IFAC Symposium on Mechatronic Systems & 14th IFAC Symposium on Robotics July 15-18, 2025 || Paris, France for publication under a Creative Commons Licence CC-BY-NC-ND

☆ A Novel Recurrent Neural Network Framework for Prediction and Treatment of Oncogenic Mutation Progression

Rishab Parthasarathy, Achintya Bhowmik

Despite significant medical advancements, cancer remains the second leading cause of death, with over 600,000 deaths per year in the US. One emerging field, pathway analysis, is promising but still relies on manually derived wet lab data, which is time-consuming to acquire. This work proposes an efficient, effective end-to-end framework for Artificial Intelligence (AI) based pathway analysis that predicts both cancer severity and mutation progression, thus recommending possible treatments. The proposed technique involves a novel combination of time-series machine learning models and pathway analysis. First, mutation sequences were isolated from The Cancer Genome Atlas (TCGA) Database. Then, a novel preprocessing algorithm was used to filter key mutations by mutation frequency. This data was fed into a Recurrent Neural Network (RNN) that predicted cancer severity. Then, the model probabilistically used the RNN predictions, information from the preprocessing algorithm, and multiple drug-target databases to predict future mutations and recommend possible treatments. This framework achieved robust results and Receiver Operating Characteristic (ROC) curves (a key statistical metric) with accuracies greater than 60%, similar to existing cancer diagnostics. In addition, preprocessing played an instrumental role in isolating important mutations, demonstrating that each cancer stage studied may contain on the order of a few-hundred key driver mutations, consistent with current research. Heatmaps based on predicted gene frequency were also generated, highlighting key mutations in each cancer. Overall, this work is the first to propose an efficient, cost-effective end-to-end framework for projecting cancer progression and providing possible treatments without relying on expensive, time-consuming wet lab work.

comment: 12 pages, 11 figures, work originally done in 2022/2023 and was awarded as one of the Regeneron Science Talent Search Finalists in 2022

☆ A Graph Machine Learning Approach for Detecting Topological Patterns in Transactional Graphs ICDM 2025

Francesco Zola, Jon Ander Medina, Andrea Venturi, Amaia Gil, Raul Orduna

The rise of digital ecosystems has exposed the financial sector to evolving abuse and criminal tactics that share operational knowledge and techniques both within and across different environments (fiat-based, crypto-assets, etc.). Traditional rule-based systems lack the adaptability needed to detect sophisticated or coordinated criminal behaviors (patterns), highlighting the need for strategies that analyze actors' interactions to uncover suspicious activities and extract their modus operandi. For this reason, in this work, we propose an approach that integrates graph machine learning and network analysis to improve the detection of well-known topological patterns within transactional graphs. However, a key challenge lies in the limitations of traditional financial datasets, which often provide sparse, unlabeled information that is difficult to use for graph-based pattern analysis. Therefore, we firstly propose a four-step preprocessing framework that involves (i) extracting graph structures, (ii) considering data temporality to manage large node sets, (iii) detecting communities within, and (iv) applying automatic labeling strategies to generate weak ground-truth labels. Then, once the data is processed, Graph Autoencoders are implemented to distinguish among the well-known topological patterns. Specifically, three different GAE variants are implemented and compared in this analysis. Preliminary results show that this pattern-focused, topology-driven method is effective for detecting complex financial crime schemes, offering a promising alternative to conventional rule-based detection systems.

comment: Paper accepted @ Workshop on AI for Financial Crime Fight (AI4FCF @ ICDM 2025)

☆ Generalizable Holographic Reconstruction via Amplitude-Only Diffusion Priors

Jeongsol Kim, Chanseok Lee, Jong Chul Ye, Mooseok Jang

Phase retrieval in inline holography is a fundamental yet ill-posed inverse problem due to the nonlinear coupling between amplitude and phase in coherent imaging. We present a novel off-the-shelf solution that leverages a diffusion model trained solely on object amplitude to recover both amplitude and phase from diffraction intensities. Using a predictor-corrector sampling framework with separate likelihood gradients for amplitude and phase, our method enables complex field reconstruction without requiring ground-truth phase data for training. We validate the proposed approach through extensive simulations and experiments, demonstrating robust generalization across diverse object shapes, imaging system configurations, and modalities, including lensless setups. Notably, a diffusion prior trained on simple amplitude data (e.g., polystyrene beads) successfully reconstructs complex biological tissue structures, highlighting the method's adaptability. This framework provides a cost-effective, generalizable solution for nonlinear inverse problems in computational imaging, and establishes a foundation for broader coherent imaging applications beyond holography.

comment: Keywords: Diffusion model, phase retrieval, inline-holography, inverse problem

☆ Unbiased Online Curvature Approximation for Regularized Graph Continual Learning

Jie Yin, Ke Sun, Han Wu

Graph continual learning (GCL) aims to learn from a continuous sequence of graph-based tasks. Regularization methods are vital for preventing catastrophic forgetting in GCL, particularly in the challenging replay-free, class-incremental setting, where each task consists of a set of unique classes. In this work, we first establish a general regularization framework for GCL based on the curved parameter space induced by the Fisher information matrix (FIM). We show that the dominant Elastic Weight Consolidation (EWC) and its variants are a special case within this framework, using a diagonal approximation of the empirical FIM based on parameters from previous tasks. To overcome their limitations, we propose a new unbiased online curvature approximation of the full FIM based on the model's current learning state. Our method directly estimates the regularization term in an online manner without explicitly evaluating and storing the FIM itself. This enables the model to better capture the loss landscape during learning new tasks while retaining the knowledge learned from previous tasks. Extensive experiments on three graph datasets demonstrate that our method significantly outperforms existing regularization-based methods, achieving a superior trade-off between stability (retaining old knowledge) and plasticity (acquiring new knowledge).

comment: 9 pages

☆ Spatio-temporal DeepKriging in PyTorch: A Supplementary Application to Precipitation Data for Interpolation and Probabilistic Forecasting

Pratik Nag

A detailed analysis of precipitation data over Europe is presented, with a focus on interpolation and forecasting applications. A Spatio-temporal DeepKriging (STDK) framework has been implemented using the PyTorch platform to achieve these objectives. The proposed model is capable of handling spatio-temporal irregularities while generating high-resolution interpolations and multi-step forecasts. Reproducible code modules have been developed as standalone PyTorch implementations for the interpolation\footnote[2]{Interpolation - https://github.com/pratiknag/Spatio-temporalDeepKriging-Pytorch.git} and forecasting\footnote[3]{Forecasting - https://github.com/pratiknag/pytorch-convlstm.git}, facilitating broader application to similar climate datasets. The effectiveness of this approach is demonstrated through extensive evaluation on daily precipitation measurements, highlighting predictive performance and robustness.

☆ NORA: A Nephrology-Oriented Representation Learning Approach Towards Chronic Kidney Disease Classification ICML

Mohammad Abdul Hafeez Khan, Twisha Bhattacharyya, Omar Khan, Noorah Khan, Alina Aziz Fatima Khan, Mohammed Qutub Khan, Sujoy Ghosh Hajra

Chronic Kidney Disease (CKD) affects millions of people worldwide, yet its early detection remains challenging, especially in outpatient settings where laboratory-based renal biomarkers are often unavailable. In this work, we investigate the predictive potential of routinely collected non-renal clinical variables for CKD classification, including sociodemographic factors, comorbid conditions, and urinalysis findings. We introduce the Nephrology-Oriented Representation leArning (NORA) approach, which combines supervised contrastive learning with a nonlinear Random Forest classifier. NORA first derives discriminative patient representations from tabular EHR data, which are then used for downstream CKD classification. We evaluated NORA on a clinic-based EHR dataset from Riverside Nephrology Physicians. Our results demonstrated that NORA improves class separability and overall classification performance, particularly enhancing the F1-score for early-stage CKD. Additionally, we assessed the generalizability of NORA on the UCI CKD dataset, demonstrating its effectiveness for CKD risk stratification across distinct patient cohorts.

comment: 7 pages, 5 figures, accepted to the International Conference on Machine Learning and Applications (ICMLA) 2025

☆ Bi-level Personalization for Federated Foundation Models: A Task-vector Aggregation Approach

Yiyuan Yang, Guodong Long, Qinghua Lu, Liming Zhu, Jing Jiang

Federated foundation models represent a new paradigm to jointly fine-tune pre-trained foundation models across clients. It is still a challenge to fine-tune foundation models for a small group of new users or specialized scenarios, which typically involve limited data compared to the large-scale data used in pre-training. In this context, the trade-off between personalization and federation becomes more sensitive. To tackle these, we proposed a bi-level personalization framework for federated fine-tuning on foundation models. Specifically, we conduct personalized fine-tuning on the client-level using its private data, and then conduct a personalized aggregation on the server-level using similar users measured by client-specific task vectors. Given the personalization information gained from client-level fine-tuning, the server-level personalized aggregation can gain group-wise personalization information while mitigating the disturbance of irrelevant or interest-conflict clients with non-IID data. The effectiveness of the proposed algorithm has been demonstrated by extensive experimental analysis in benchmark datasets.

☆ Soft Graph Transformer for MIMO Detection

Jiadong Hong, Lei Liu, Xinyu Bian, Wenjie Wang, Zhaoyang Zhang

We propose the Soft Graph Transformer (SGT), a Soft-Input-Soft-Output neural architecture tailored for MIMO detection. While Maximum Likelihood (ML) detection achieves optimal accuracy, its prohibitive exponential complexity renders it impractical for real-world systems. Conventional message passing algorithms offer tractable alternatives but rely on large-system asymptotics and random matrix assumptions, both of which break down under practical implementations. Prior Transformer-based detectors, on the other hand, fail to incorporate the MIMO factor graph structure and cannot utilize decoder-side soft information, limiting their standalone performance and their applicability in iterative detection-decoding (IDD). To overcome these limitations, SGT integrates message passing directly into a graph-aware attention mechanism and supports decoder-informed updates through soft-input embeddings. This design enables effective soft-output generation while preserving computational efficiency. As a standalone detector, SGT closely approaches ML performance and surpasses prior Transformer-based approaches.

comment: 8 pages

☆ ZTree: A Subgroup Identification Based Decision Tree Learning Framework

Eric Cheng, Jie Cheng

Decision trees are a commonly used class of machine learning models valued for their interpretability and versatility, capable of both classification and regression. We propose ZTree, a novel decision tree learning framework that replaces CART's traditional purity based splitting with statistically principled subgroup identification. At each node, ZTree applies hypothesis testing (e.g., z-tests, t-tests, Mann-Whitney U, log-rank) to assess whether a candidate subgroup differs meaningfully from the complement. To adjust for the complication of multiple testing, we employ a cross-validation-based approach to determine if further node splitting is needed. This robust stopping criterion eliminates the need for post-pruning and makes the test threshold (z-threshold) the only parameter for controlling tree complexity. Because of the simplicity of the tree growing procedure, once a detailed tree is learned using the most lenient z-threshold, all simpler trees can be derived by simply removing nodes that do not meet the larger z-thresholds. This makes parameter tuning intuitive and efficient. Furthermore, this z-threshold is essentially a p-value, allowing users to easily plug in appropriate statistical tests into our framework without adjusting the range of parameter search. Empirical evaluation on five large-scale UCI datasets demonstrates that ZTree consistently delivers strong performance, especially at low data regimes. Compared to CART, ZTree also tends to grow simpler trees without sacrificing performance. ZTree introduces a statistically grounded alternative to traditional decision tree splitting by leveraging hypothesis testing and a cross-validation approach to multiple testing correction, resulting in an efficient and flexible framework.

comment: 15 pages, 1 table, 5 figures

☆ Large Language Model Scaling Laws for Neural Quantum States in Quantum Chemistry

Oliver Knitter, Dan Zhao, Stefan Leichenauer, Shravan Veerapaneni

Scaling laws have been used to describe how large language model (LLM) performance scales with model size, training data size, or amount of computational resources. Motivated by the fact that neural quantum states (NQS) has increasingly adopted LLM-based components, we seek to understand NQS scaling laws, thereby shedding light on the scalability and optimal performance--resource trade-offs of NQS ansatze. In particular, we identify scaling laws that predict the performance, as measured by absolute error and V-score, for transformer-based NQS as a function of problem size in second-quantized quantum chemistry applications. By performing analogous compute-constrained optimization of the obtained parametric curves, we find that the relationship between model size and training time is highly dependent on loss metric and ansatz, and does not follow the approximately linear relationship found for language models.

comment: 16 pages, 5 figures, to be submitted for peer review

☆ Instance-level Randomization: Toward More Stable LLM Evaluations EMNLP 2025

Yiyang Li, Yonghuang Wu, Ying Luo, Liangtai Sun, Zishu Qin, Lin Qiu, Xuezhi Cao, Xunliang Cai

Evaluations of large language models (LLMs) suffer from instability, where small changes of random factors such as few-shot examples can lead to drastic fluctuations of scores and even model rankings. Moreover, different LLMs can have different preferences for a certain setting of random factors. As a result, using a fixed setting of random factors, which is often adopted as the paradigm of current evaluations, can lead to potential unfair comparisons between LLMs. To mitigate the volatility of evaluations, we first theoretically analyze the sources of variance induced by changes in random factors. Targeting these specific sources, we then propose the instance-level randomization (ILR) method to reduce variance and enhance fairness in model comparisons. Instead of using a fixed setting across the whole benchmark in a single experiment, we randomize all factors that affect evaluation scores for every single instance, run multiple experiments and report the averaged score. Theoretical analyses and empirical results demonstrate that ILR can reduce the variance and unfair comparisons caused by random factors, as well as achieve similar robustness level with less than half computational cost compared with previous methods.

comment: Accepted by Findings of EMNLP 2025

☆ MFAF: An EVA02-Based Multi-scale Frequency Attention Fusion Method for Cross-View Geo-Localization

YiTong Liu, TianZhu Liu, YanFeng GU

Cross-view geo-localization aims to determine the geographical location of a query image by matching it against a gallery of images. This task is challenging due to the significant appearance variations of objects observed from variable views, along with the difficulty in extracting discriminative features. Existing approaches often rely on extracting features through feature map segmentation while neglecting spatial and semantic information. To address these issues, we propose the EVA02-based Multi-scale Frequency Attention Fusion (MFAF) method. The MFAF method consists of Multi-Frequency Branch-wise Block (MFB) and the Frequency-aware Spatial Attention (FSA) module. The MFB block effectively captures both low-frequency structural features and high-frequency edge details across multiple scales, improving the consistency and robustness of feature representations across various viewpoints. Meanwhile, the FSA module adaptively focuses on the key regions of frequency features, significantly mitigating the interference caused by background noise and viewpoint variability. Extensive experiments on widely recognized benchmarks, including University-1652, SUES-200, and Dense-UAV, demonstrate that the MFAF method achieves competitive performance in both drone localization and drone navigation tasks.

comment: 17 pages, 13 figures

☆ PBPK-iPINNs : Inverse Physics-Informed Neural Networks for Physiologically Based Pharmacokinetic Brain Models

Charuka D. Wickramasinghe, Krishanthi C. Weerasinghe, Pradeep K. Ranaweera

Physics-Informed Neural Networks (PINNs) leverage machine learning with differential equations to solve direct and inverse problems, ensuring predictions follow physical laws. Physiologically based pharmacokinetic (PBPK) modeling advances beyond classical compartmental approaches by using a mechanistic, physiology focused framework. A PBPK model is based on a system of ODEs, with each equation representing the mass balance of a drug in a compartment, such as an organ or tissue. These ODEs include parameters that reflect physiological, biochemical, and drug-specific characteristics to simulate how the drug moves through the body. In this paper, we introduce PBPK-iPINN, a method to estimate drug-specific or patient-specific parameters and drug concentration profiles in PBPK brain compartment models using inverse PINNs. We demonstrate that, for the inverse problem to converge to the correct solution, the loss function components (data loss, initial conditions loss, and residual loss) must be appropriately weighted, and parameters (including number of layers, number of neurons, activation functions, learning rate, optimizer, and collocation points) must be carefully tuned. The performance of the PBPK-iPINN approach is then compared with established traditional numerical and statistical methods.

comment: 24 pages, 11 figures

☆ Sustainable LSTM-Based Precoding for RIS-Aided mmWave MIMO Systems with Implicit CSI

Po-Heng Chou, Jiun-Jia Wu, Wan-Jen Huang, Ronald Y. Chang

In this paper, we propose a sustainable long short-term memory (LSTM)-based precoding framework for reconfigurable intelligent surface (RIS)-assisted millimeter-wave (mmWave) MIMO systems. Instead of explicit channel state information (CSI) estimation, the framework exploits uplink pilot sequences to implicitly learn channel characteristics, reducing both pilot overhead and inference complexity. Practical hardware constraints are addressed by incorporating the phase-dependent amplitude model of RIS elements, while a multi-label training strategy improves robustness when multiple near-optimal codewords yield comparable performance. Simulations show that the proposed design achieves over 90% of the spectral efficiency of exhaustive search (ES) with only 2.2% of its computation time, cutting energy consumption by nearly two orders of magnitude. The method also demonstrates resilience under distribution mismatch and scalability to larger RIS arrays, making it a practical and energy-efficient solution for sustainable 6G wireless networks.

comment: 6 pages, 5 figures, 2 tables, and accepted by 2025 IEEE Globecom Workshops

☆ Leveraging Intermediate Representations of Time Series Foundation Models for Anomaly Detection

Chan Sik Han, Keon Myung Lee

Detecting anomalies in time series data is essential for the reliable operation of many real-world systems. Recently, time series foundation models (TSFMs) have emerged as a powerful tool for anomaly detection. However, existing methods typically rely on the final layer's representations of TSFMs, computing the anomaly score as a reconstruction or forecasting error via a task-specific head. Instead, we propose TimeRep, a novel anomaly detection approach that leverages the intermediate layer's representations of TSFMs, computing the anomaly score as the distance between these representations. Given a pre-trained TSFM, TimeRep selects the intermediate layer and patch-token position that yield the most informative representation. TimeRep forms a reference collection of intermediate representations from the training data and applies a core-set strategy to reduce its size while maintaining distributional coverage. During inference, TimeRep computes the anomaly score for incoming data by measuring the distance between its intermediate representations and those of the collection. To address concept drift, TimeRep integrates an adaptation mechanism that, at inference time, augments the collection exclusively with non-redundant intermediate representations from incoming data. We conducted extensive experiments on the UCR Anomaly Archive, which contains 250 univariate time series. TimeRep consistently outperforms a broad spectrum of state-of-the-art baselines, including non-DL, DL, and foundation model-based methods.

comment: 10 pages,8 figures

☆ High-Energy Concentration for Federated Learning in Frequency Domain

Haozhi Shi, Weiying Xie, Hangyu Ye, Daixun Li, Jitao Ma, Leyuan Fang

Federated Learning (FL) presents significant potential for collaborative optimization without data sharing. Since synthetic data is sent to the server, leveraging the popular concept of dataset distillation, this FL framework protects real data privacy while alleviating data heterogeneity. However, such methods are still challenged by the redundant information and noise in entire spatial-domain designs, which inevitably increases the communication burden. In this paper, we propose a novel Frequency-Domain aware FL method with high-energy concentration (FedFD) to address this problem. Our FedFD is inspired by the discovery that the discrete cosine transform predominantly distributes energy to specific regions, referred to as high-energy concentration. The principle behind FedFD is that low-energy like high-frequency components usually contain redundant information and noise, thus filtering them helps reduce communication costs and optimize performance. Our FedFD is mathematically formulated to preserve the low-frequency components using a binary mask, facilitating an optimal solution through frequency-domain distribution alignment. In particular, real data-driven synthetic classification is imposed into the loss to enhance the quality of the low-frequency components. On five image and speech datasets, FedFD achieves superior performance than state-of-the-art methods while reducing communication costs. For example, on the CIFAR-10 dataset with Dirichlet coefficient $\alpha = 0.01$, FedFD achieves a minimum reduction of 37.78\% in the communication cost, while attaining a 10.88\% performance gain.

☆ Mob-based cattle weight gain forecasting using ML models

Muhammad Riaz Hasib Hossain, Rafiqul Islam, Shawn R McGrath, Md Zahidul Islam, David Lamb

Forecasting mob based cattle weight gain (MB CWG) may benefit large livestock farms, allowing farmers to refine their feeding strategies, make educated breeding choices, and reduce risks linked to climate variability and market fluctuations. In this paper, a novel technique termed MB CWG is proposed to forecast the one month advanced weight gain of herd based cattle using historical data collected from the Charles Sturt University Farm. This research employs a Random Forest (RF) model, comparing its performance against Support Vector Regression (SVR) and Long Short Term Memory (LSTM) models for monthly weight gain prediction. Four datasets were used to evaluate the performance of models, using 756 sample data from 108 herd-based cattle, along with weather data (rainfall and temperature) influencing CWG. The RF model performs better than the SVR and LSTM models across all datasets, achieving an R^2 of 0.973, RMSE of 0.040, and MAE of 0.033 when both weather and age factors were included. The results indicate that including both weather and age factors significantly improves the accuracy of weight gain predictions, with the RF model outperforming the SVR and LSTM models in all scenarios. These findings demonstrate the potential of RF as a robust tool for forecasting cattle weight gain in variable conditions, highlighting the influence of age and climatic factors on herd based weight trends. This study has also developed an innovative automated pre processing tool to generate a benchmark dataset for MB CWG predictive models. The tool is publicly available on GitHub and can assist in preparing datasets for current and future analytical research..

☆ ScaleDoc: Scaling LLM-based Predicates over Large Document Collections

Hengrui Zhang, Yulong Hui, Yihao Liu, Huanchen Zhang

Predicates are foundational components in data analysis systems. However, modern workloads increasingly involve unstructured documents, which demands semantic understanding, beyond traditional value-based predicates. Given enormous documents and ad-hoc queries, while Large Language Models (LLMs) demonstrate powerful zero-shot capabilities, their high inference cost leads to unacceptable overhead. Therefore, we introduce \textsc{ScaleDoc}, a novel system that addresses this by decoupling predicate execution into an offline representation phase and an optimized online filtering phase. In the offline phase, \textsc{ScaleDoc} leverages a LLM to generate semantic representations for each document. Online, for each query, it trains a lightweight proxy model on these representations to filter the majority of documents, forwarding only the ambiguous cases to the LLM for final decision. Furthermore, \textsc{ScaleDoc} proposes two core innovations to achieve significant efficiency: (1) a contrastive-learning-based framework that trains the proxy model to generate reliable predicating decision scores; (2) an adaptive cascade mechanism that determines the effective filtering policy while meeting specific accuracy targets. Our evaluations across three datasets demonstrate that \textsc{ScaleDoc} achieves over a 2$\times$ end-to-end speedup and reduces expensive LLM invocations by up to 85\%, making large-scale semantic analysis practical and efficient.

☆ A Multimodal Foundation Model to Enhance Generalizability and Data Efficiency for Pan-cancer Prognosis Prediction

Huajun Zhou, Fengtao Zhou, Jiabo Ma, Yingxue Xu, Xi Wang, Xiuming Zhang, Li Liang, Zhenhui Li, Hao Chen

Multimodal data provides heterogeneous information for a holistic understanding of the tumor microenvironment. However, existing AI models often struggle to harness the rich information within multimodal data and extract poorly generalizable representations. Here we present MICE (Multimodal data Integration via Collaborative Experts), a multimodal foundation model that effectively integrates pathology images, clinical reports, and genomics data for precise pan-cancer prognosis prediction. Instead of conventional multi-expert modules, MICE employs multiple functionally diverse experts to comprehensively capture both cross-cancer and cancer-specific insights. Leveraging data from 11,799 patients across 30 cancer types, we enhanced MICE's generalizability by coupling contrastive and supervised learning. MICE outperformed both unimodal and state-of-the-art multi-expert-based multimodal models, demonstrating substantial improvements in C-index ranging from 3.8% to 11.2% on internal cohorts and 5.8% to 8.8% on independent cohorts, respectively. Moreover, it exhibited remarkable data efficiency across diverse clinical scenarios. With its enhanced generalizability and data efficiency, MICE establishes an effective and scalable foundation for pan-cancer prognosis prediction, holding strong potential to personalize tailored therapies and improve treatment outcomes.

comment: 27 pages, 7 figures

☆ Exploring Training Data Attribution under Limited Access Constraints

Shiyuan Zhang, Junwei Deng, Juhan Bae, Jiaqi Ma

Training data attribution (TDA) plays a critical role in understanding the influence of individual training data points on model predictions. Gradient-based TDA methods, popularized by \textit{influence function} for their superior performance, have been widely applied in data selection, data cleaning, data economics, and fact tracing. However, in real-world scenarios where commercial models are not publicly accessible and computational resources are limited, existing TDA methods are often constrained by their reliance on full model access and high computational costs. This poses significant challenges to the broader adoption of TDA in practical applications. In this work, we present a systematic study of TDA methods under various access and resource constraints. We investigate the feasibility of performing TDA under varying levels of access constraints by leveraging appropriately designed solutions such as proxy models. Besides, we demonstrate that attribution scores obtained from models without prior training on the target dataset remain informative across a range of tasks, which is useful for scenarios where computational resources are limited. Our findings provide practical guidance for deploying TDA in real-world environments, aiming to improve feasibility and efficiency under limited access.

☆ No Need for "Learning" to Defer? A Training Free Deferral Framework to Multiple Experts through Conformal Prediction

Tim Bary, Benoît Macq, Louis Petit

AI systems often fail to deliver reliable predictions across all inputs, prompting the need for hybrid human-AI decision-making. Existing Learning to Defer (L2D) approaches address this by training deferral models, but these are sensitive to changes in expert composition and require significant retraining if experts change. We propose a training-free, model- and expert-agnostic framework for expert deferral based on conformal prediction. Our method uses the prediction set generated by a conformal predictor to identify label-specific uncertainty and selects the most discriminative expert using a segregativity criterion, measuring how well an expert distinguishes between the remaining plausible labels. Experiments on CIFAR10-H and ImageNet16-H show that our method consistently outperforms both the standalone model and the strongest expert, with accuracies attaining $99.57\pm0.10\%$ and $99.40\pm0.52\%$, while reducing expert workload by up to a factor of $11$. The method remains robust under degraded expert performance and shows a gradual performance drop in low-information settings. These results suggest a scalable, retraining-free alternative to L2D for real-world human-AI collaboration.

comment: 9 pages, 4 figures, 1 table

☆ iCD: A Implicit Clustering Distillation Mathod for Structural Information Mining

Xiang Xue, Yatu Ji, Qing-dao-er-ji Ren, Bao Shi, Min Lu, Nier Wu, Xufei Zhuang, Haiteng Xu, Gan-qi-qi-ge Cha

Logit Knowledge Distillation has gained substantial research interest in recent years due to its simplicity and lack of requirement for intermediate feature alignment; however, it suffers from limited interpretability in its decision-making process. To address this, we propose implicit Clustering Distillation (iCD): a simple and effective method that mines and transfers interpretable structural knowledge from logits, without requiring ground-truth labels or feature-space alignment. iCD leverages Gram matrices over decoupled local logit representations to enable student models to learn latent semantic structural patterns. Extensive experiments on benchmark datasets demonstrate the effectiveness of iCD across diverse teacher-student architectures, with particularly strong performance in fine-grained classification tasks -- achieving a peak improvement of +5.08% over the baseline. The code is available at: https://github.com/maomaochongaa/iCD.

☆ Human + AI for Accelerating Ad Localization Evaluation

Harshit Rajgarhia, Shivali Dalmia, Mengyang Zhao, Mukherji Abhishek, Kiran Ganesh

Adapting advertisements for multilingual audiences requires more than simple text translation; it demands preservation of visual consistency, spatial alignment, and stylistic integrity across diverse languages and formats. We introduce a structured framework that combines automated components with human oversight to address the complexities of advertisement localization. To the best of our knowledge, this is the first work to integrate scene text detection, inpainting, machine translation (MT), and text reimposition specifically for accelerating ad localization evaluation workflows. Qualitative results across six locales demonstrate that our approach produces semantically accurate and visually coherent localized advertisements, suitable for deployment in real-world workflows.

♻ ☆ JoPA:Explaining Large Language Model's Generation via Joint Prompt Attribution ACL 2025

Yurui Chang, Bochuan Cao, Yujia Wang, Jinghui Chen, Lu Lin

Large Language Models (LLMs) have demonstrated impressive performances in complex text generation tasks. However, the contribution of the input prompt to the generated content still remains obscure to humans, underscoring the necessity of understanding the causality between input and output pairs. Existing works for providing prompt-specific explanation often confine model output to be classification or next-word prediction. Few initial attempts aiming to explain the entire language generation often treat input prompt texts independently, ignoring their combinatorial effects on the follow-up generation. In this study, we introduce a counterfactual explanation framework based on Joint Prompt Attribution, JoPA, which aims to explain how a few prompt texts collaboratively influences the LLM's complete generation. Particularly, we formulate the task of prompt attribution for generation interpretation as a combinatorial optimization problem, and introduce a probabilistic algorithm to search for the casual input combination in the discrete space. We define and utilize multiple metrics to evaluate the produced explanations, demonstrating both the faithfulness and efficiency of our framework.

comment: Accepted to ACL 2025 (Main)

♻ ☆ OGF: An Online Gradient Flow Method for Optimizing the Statistical Steady-State Time Averages of Unsteady Turbulent Flows

Tom Hickling, Jonathan F. MacArt, Justin Sirignano, Den Waidmann

Turbulent flows are chaotic and unsteady, but their statistical distribution converges to a statistical steady state. Engineering quantities of interest typically take the form of time-average statistics such as $ \frac{1}{t} \int_0^t f ( u(x,\tau; \theta) ) d\tau \overset{t \rightarrow \infty}{\rightarrow} F(x; \theta)$, where $u(x,t; \theta)$ are solutions of the Navier--Stokes equations with parameters $\theta$. Optimizing over $F(x; \theta)$ has many engineering applications including geometric optimization, flow control, and closure modeling. However, this remains an open challenge, as existing computational approaches are incapable of scaling to physically representative numbers of grid points. The fundamental obstacle is the chaoticity of turbulent flows: gradients calculated with the adjoint method diverge exponentially as $t \rightarrow \infty$. We develop a new online gradient-flow (OGF) method that is scalable to large degree-of-freedom systems and enables optimizing for the steady-state statistics of chaotic, unsteady, turbulence-resolving simulations. The method forward-propagates an online estimate for the gradient of $F(x; \theta)$ while simultaneously performing online updates of the parameters $\theta$. A key feature is the fully online nature of the algorithm to facilitate faster optimization progress and its combination with a finite-difference estimator to avoid the divergence of gradients due to chaoticity. The proposed OGF method is demonstrated for optimizations over three chaotic ordinary and partial differential equations: the Lorenz-63 equation, the Kuramoto--Sivashinsky equation, and Navier--Stokes solutions of compressible, forced, homogeneous isotropic turbulence. In each case, the OGF method successfully reduces the loss based on $F(x; \theta)$ by several orders of magnitude and accurately recovers the optimal parameters.

comment: 34 pages, 13 figures

♻ ☆ Real-time, Adaptive Radiological Anomaly Detection and Isotope Identification Using Non-negative Matrix Factorization

Chandler Jones, Mark Bandstra, Stefan Faaland, Yue Shi Lai, Nico Abgrall, Scott Suchyta, Reynold Cooper

Spectroscopic anomaly detection and isotope identification algorithms are integral components in nuclear nonproliferation applications such as search operations. The task is especially challenging in the case of mobile detector systems due to the fact that the observed gamma-ray background changes more than for a static detector system, and a pretrained background model can easily find itself out of domain. The result is that algorithms may exceed their intended false alarm rate, or sacrifice detection sensitivity in order to maintain the desired false alarm rate. Non-negative matrix factorization (NMF) has been shown to be a powerful tool for spectral anomaly detection and identification, but, like many similar algorithms that rely on data-driven background models, in its conventional implementation it is unable to update in real time to account for environmental changes that affect the background spectroscopic signature. We have developed a novel NMF-based algorithm that periodically updates its background model to accommodate changing environmental conditions. The Adaptive NMF algorithm involves fewer assumptions about its environment, making it more generalizable than existing NMF-based methods while maintaining or exceeding detection performance on simulated and real-world datasets.

comment: 12 pages, 9 figures

♻ ☆ Learning from a Biased Sample

Roshni Sahoo, Lihua Lei, Stefan Wager

The empirical risk minimization approach to data-driven decision making requires access to training data drawn under the same conditions as those that will be faced when the decision rule is deployed. However, in a number of settings, we may be concerned that our training sample is biased in the sense that some groups (characterized by either observable or unobservable attributes) may be under- or over-represented relative to the general population; and in this setting empirical risk minimization over the training set may fail to yield rules that perform well at deployment. We propose a model of sampling bias called conditional $\Gamma$-biased sampling, where observed covariates can affect the probability of sample selection arbitrarily much but the amount of unexplained variation in the probability of sample selection is bounded by a constant factor. Applying the distributionally robust optimization framework, we propose a method for learning a decision rule that minimizes the worst-case risk incurred under a family of test distributions that can generate the training distribution under $\Gamma$-biased sampling. We apply a result of Rockafellar and Uryasev to show that this problem is equivalent to an augmented convex risk minimization problem. We give statistical guarantees for learning a model that is robust to sampling bias via the method of sieves, and propose a deep learning algorithm whose loss function captures our robust learning target. We empirically validate our proposed method in a case study on prediction of mental health scores from health survey data and a case study on ICU length of stay prediction.

♻ ☆ SuPreME: A Supervised Pre-training Framework for Multimodal ECG Representation Learning EMNLP 2025

Mingsheng Cai, Jiuming Jiang, Wenhao Huang, Che Liu, Rossella Arcucci

Cardiovascular diseases are a leading cause of death and disability worldwide. Electrocardiogram (ECG) is critical for diagnosing and monitoring cardiac health, but obtaining large-scale annotated ECG datasets is labor-intensive and time-consuming. Recent ECG Self-Supervised Learning (eSSL) methods mitigate this by learning features without extensive labels but fail to capture fine-grained clinical semantics and require extensive task-specific fine-tuning. To address these challenges, we propose $\textbf{SuPreME}$, a $\textbf{Su}$pervised $\textbf{Pre}$-training framework for $\textbf{M}$ultimodal $\textbf{E}$CG representation learning. SuPreME is pre-trained using structured diagnostic labels derived from ECG report entities through a one-time offline extraction with Large Language Models (LLMs), which help denoise, standardize cardiac concepts, and improve clinical representation learning. By fusing ECG signals with textual cardiac queries instead of fixed labels, SuPreME enables zero-shot classification of unseen conditions without further fine-tuning. We evaluate SuPreME on six downstream datasets covering 106 cardiac conditions, achieving superior zero-shot AUC performance of $77.20\%$, surpassing state-of-the-art eSSLs by $4.98\%$. Results demonstrate SuPreME's effectiveness in leveraging structured, clinically relevant knowledge for high-quality ECG representations.

comment: Findings of The 2025 Conference on Empirical Methods in Natural Language Processing (EMNLP 2025)

♻ ☆ Hybrid Two-Stage Reconstruction of Multiscale Subsurface Flow with Physics-informed Residual Connected Neural Operator

Peiqi Li, Jie Chen

The novel neural networks show great potential in solving partial differential equations. For single-phase flow problems in subsurface porous media with high-contrast coefficients, the key is to develop neural operators with accurate reconstruction capability and strict adherence to physical laws. In this study, we proposed a hybrid two-stage framework that uses multiscale basis functions and physics-guided deep learning to solve the Darcy flow problem in high-contrast fractured porous media. In the first stage, a data-driven model is used to reconstruct the multiscale basis function based on the permeability field to achieve effective dimensionality reduction while preserving the necessary multiscale features. In the second stage, the physics-informed neural network, together with Transformer-based global information extractor is used to reconstruct the pressure field by integrating the physical constraints derived from the Darcy equation, ensuring consistency with the physical laws of the real world. The model was evaluated on datasets with different combinations of permeability and basis functions and performed well in terms of reconstruction accuracy. Specifically, the framework achieves R2 values above 0.9 in terms of basis function fitting and pressure reconstruction, and the residual indicator is on the order of $1\times 10^{-4}$. These results validate the ability of the proposed framework to achieve accurate reconstruction while maintaining physical consistency.

♻ ☆ Any-Step Density Ratio Estimation via Interval-Annealed Secant Alignment

Wei Chen, Shigui Li, Jiacheng Li, Jian Xu, Zhiqi Lin, Junmei Yang, Delu Zeng, John Paisley, Qibin Zhao

Estimating density ratios is a fundamental problem in machine learning, but existing methods often trade off accuracy for efficiency. We propose \textit{Interval-annealed Secant Alignment Density Ratio Estimation (ISA-DRE)}, a framework that enables accurate, any-step estimation without numerical integration. Instead of modeling infinitesimal tangents as in prior methods, ISA-DRE learns a global secant function, defined as the expectation of all tangents over an interval, with provably lower variance, making it more suitable for neural approximation. This is made possible by the \emph{Secant Alignment Identity}, a self-consistency condition that formally connects the secant with its underlying tangent representations. To mitigate instability during early training, we introduce \emph{Contraction Interval Annealing}, a curriculum strategy that gradually expands the alignment interval during training. This process induces a contraction mapping, which improves convergence and training stability. Empirically, ISA-DRE achieves competitive accuracy with significantly fewer function evaluations compared to prior methods, resulting in much faster inference and making it well suited for real-time and interactive applications.

♻ ☆ Evaluating the Robustness of Open-Source Vision-Language Models to Domain Shift in Object Captioning

Federico Tavella, Amber Drinkwater, Angelo Cangelosi

Vision-Language Models (VLMs) have emerged as powerful tools for generating textual descriptions from visual data. While these models excel on web-scale datasets, their robustness to the domain shifts inherent in many real-world applications remains under-explored. This paper presents a systematic evaluation of VLM performance on a single-view object captioning task when faced with a controlled, physical domain shift. We compare captioning accuracy across two distinct object sets: a collection of multi-material, real-world tools and a set of single-material, 3D-printed items. The 3D-printed set introduces a significant domain shift in texture and material properties, challenging the models' generalization capabilities. Our quantitative results demonstrate that all tested VLMs show a marked performance degradation when describing the 3D-printed objects compared to the real-world tools. This underscores a critical limitation in the ability of current models to generalize beyond surface-level features and highlights the need for more robust architectures for real-world signal processing applications.

♻ ☆ Analysis of Fourier Neural Operators via Effective Field Theory

Taeyoung Kim

Fourier Neural Operators (FNOs) have emerged as leading surrogates for solver operators for various functional problems, yet their stability, generalization and frequency behavior lack a principled explanation. We present a systematic effective field theory analysis of FNOs in an infinite dimensional function space, deriving closed recursion relations for the layer kernel and four point vertex and then examining three practically important settings-analytic activations, scale invariant cases and architectures with residual connections. The theory shows that nonlinear activations inevitably couple frequency inputs to high frequency modes that are otherwise discarded by spectral truncation, and experiments confirm this frequency transfer. For wide networks, we derive explicit criticality conditions on the weight initialization ensemble that ensure small input perturbations maintain a uniform scale across depth, and we confirm experimentally that the theoretically predicted ratio of kernel perturbations matches the measurements. Taken together, our results quantify how nonlinearity enables neural operators to capture non-trivial features, supply criteria for hyperparameter selection via criticality analysis, and explain why scale invariant activations and residual connections enhance feature learning in FNOs.

comment: 25 pages, 3 figures

♻ ☆ Geoff: The Generic Optimization Framework & Frontend for Particle Accelerator Controls

Penelope Madysa, Sabrina Appel, Verena Kain, Michael Schenk

Geoff is a collection of Python packages that form a framework for automation of particle accelerator controls. With particle accelerator laboratories around the world researching machine learning techniques to improve accelerator performance and uptime, a multitude of approaches and algorithms have emerged. The purpose of Geoff is to harmonize these approaches and to minimize friction when comparing or migrating between them. It provides standardized interfaces for optimization problems, utility functions to speed up development, and a reference GUI application that ties everything together. Geoff is an open-source library developed at CERN and maintained and updated in collaboration between CERN and GSI as part of the EURO-LABS project. This paper gives an overview over Geoff's design, features, and current usage.

comment: 18 pages, 5 figures. Submitted to SoftwareX

♻ ☆ Built Different: Tactile Perception to Overcome Cross-Embodiment Capability Differences in Collaborative Manipulation ICRA 2026

William van den Bogert, Madhavan Iyengar, Nima Fazeli

Tactile sensing is a widely-studied means of implicit communication between robot and human. In this paper, we investigate how tactile sensing can help bridge differences between robotic embodiments in the context of collaborative manipulation. For a robot, learning and executing force-rich collaboration require compliance to human interaction. While compliance is often achieved with admittance control, many commercial robots lack the joint torque monitoring needed for such control. To address this challenge, we present an approach that uses tactile sensors and behavior cloning to transfer policies from robots with these capabilities to those without. We train a single policy that demonstrates positive transfer across embodiments, including robots without torque sensing. We demonstrate this positive transfer on four different tactile-enabled embodiments using the same policy trained on force-controlled robot data. Across multiple proposed metrics, the best performance came from a decomposed tactile shear-field representation combined with a pre-trained encoder, which improved success rates over alternative representations.

comment: 8 pages including references, 8 figures, 2 tables, submitted to ICRA 2026

♻ ☆ Second-Order Tensorial Partial Differential Equations on Graphs

Aref Einizade, Fragkiskos D. Malliaros, Jhony H. Giraldo

Processing data on multiple interacting graphs is crucial for many applications, but existing approaches rely mostly on discrete filtering or first-order continuous models, dampening high frequencies and slow information propagation. In this paper, we introduce second-order tensorial partial differential equations on graphs (SoTPDEG) and propose the first theoretically grounded framework for second-order continuous product graph neural networks (GNNs). Our method exploits the separability of cosine kernels in Cartesian product graphs to enable efficient spectral decomposition while preserving high-frequency components. We further provide rigorous over-smoothing and stability analysis under graph perturbations, establishing a solid theoretical foundation. Experimental results on spatiotemporal traffic forecasting illustrate the superiority over the compared methods.

comment: 9 pages, 1 figure

♻ ☆ The Belief State Transformer

Edward S. Hu, Kwangjun Ahn, Qinghua Liu, Haoran Xu, Manan Tomar, Ada Langford, Jayden Teoh, Bryon Xu, David Yan, Dinesh Jayaraman, Alex Lamb, John Langford

We introduce the "Belief State Transformer", a next-token predictor that takes both a prefix and suffix as inputs, with a novel objective of predicting both the next token for the prefix and the previous token for the suffix. The Belief State Transformer effectively learns to solve challenging problems that conventional forward-only transformers struggle with, in a domain-independent fashion. Key to this success is learning a compact belief state that captures all relevant information necessary for accurate predictions. Empirical ablations show that each component of the model is essential in difficult scenarios where standard Transformers fall short. For the task of story writing with known prefixes and suffixes, our approach outperforms the Fill-in-the-Middle method for reaching known goals and demonstrates improved performance even when the goals are unknown. Altogether, the Belief State Transformer enables more efficient goal-conditioned decoding, better test-time inference, and high-quality text representations on small scale problems. Website: https://edwhu.github.io/bst-website

comment: Updated report with new improvements and authors

♻ ☆ Informed Correctors for Discrete Diffusion Models

Yixiu Zhao, Jiaxin Shi, Feng Chen, Shaul Druckmann, Lester Mackey, Scott Linderman

Discrete diffusion has emerged as a powerful framework for generative modeling in discrete domains, yet efficiently sampling from these models remains challenging. Existing sampling strategies often struggle to balance computation and sample quality when the number of sampling steps is reduced, even when the model has learned the data distribution well. To address these limitations, we propose a predictor-corrector sampling scheme where the corrector is informed by the diffusion model to more reliably counter the accumulating approximation errors. To further enhance the effectiveness of our informed corrector, we introduce complementary architectural modifications based on hollow transformers and a simple tailored training objective that leverages more training signal. We use a synthetic example to illustrate the failure modes of existing samplers and show how informed correctors alleviate these problems. On the text8 and tokenized ImageNet 256x256 datasets, our informed corrector consistently produces superior samples with fewer errors or improved FID scores for discrete diffusion models. These results underscore the potential of informed correctors for fast and high-fidelity generation using discrete diffusion. Our code is available at https://github.com/lindermanlab/informed-correctors.

♻ ☆ Quantifying The Limits of AI Reasoning: Systematic Neural Network Representations of Algorithms

Anastasis Kratsios, Dennis Zvigelsky, Bradd Hart

A main open question in contemporary AI research is quantifying the forms of reasoning neural networks can perform when perfectly trained. This paper answers this by interpreting reasoning tasks as circuit emulation, where the gates define the type of reasoning; e.g. Boolean gates for predicate logic, tropical circuits for dynamic programming, arithmetic and analytic gates for symbolic mathematical representation, and hybrids thereof for deeper reasoning; e.g. higher-order logic. We present a systematic meta-algorithm that converts essentially any circuit into a feedforward neural network (NN) with ReLU activations by iteratively replacing each gate with a canonical ReLU MLP emulator. We show that, on any digital computer, our construction emulates the circuit exactly--no approximation, no rounding, modular overflow included--demonstrating that no reasoning task lies beyond the reach of neural networks. The number of neurons in the resulting network (parametric complexity) scales with the circuit's complexity, and the network's computational graph (structure) mirrors that of the emulated circuit. This formalizes the folklore that NNs networks trade algorithmic run-time (circuit runtime) for space complexity (number of neurons). We derive a range of applications of our main result, from emulating shortest-path algorithms on graphs with cubic--size NNs, to simulating stopped Turing machines with roughly quadratically--large NNs, and even the emulation of randomized Boolean circuits. Lastly, we demonstrate that our result is strictly more powerful than a classical universal approximation theorem: any universal function approximator can be encoded as a circuit and directly emulated by a NN.

comment: 18 pages main body, 45 pages total + references

♻ ☆ Convex Regularization and Convergence of Policy Gradient Flows under Safety Constraints

Pekka Malo, Lauri Viitasaari, Antti Suominen, Eeva Vilkkumaa, Olli Tahvonen

This paper examines reinforcement learning (RL) in infinite-horizon decision processes with almost-sure safety constraints, crucial for applications like autonomous systems, finance, and resource management. We propose a doubly-regularized RL framework combining reward and parameter regularization to address safety constraints in continuous state-action spaces. The problem is formulated as a convex regularized objective with parametrized policies in the mean-field regime. Leveraging mean-field theory and Wasserstein gradient flows, policies are modeled on an infinite-dimensional statistical manifold, with updates governed by parameter distribution gradient flows. Key contributions include solvability conditions for safety-constrained problems, smooth bounded approximations for gradient flows, and exponential convergence guarantees under sufficient regularization. General regularization conditions, including entropy regularization, support practical particle method implementations. This framework provides robust theoretical insights and guarantees for safe RL in complex, high-dimensional settings.

comment: 29 pages

♻ ☆ Safe Learning Under Irreversible Dynamics via Asking for Help

Benjamin Plaut, Juan Liévano-Karim, Hanlin Zhu, Stuart Russell

Most learning algorithms with formal regret guarantees essentially rely on trying all possible behaviors, which is problematic when some errors cannot be recovered from. Instead, we allow the learning agent to ask for help from a mentor and to transfer knowledge between similar states. We show that this combination enables the agent to learn both safely and effectively. Under standard online learning assumptions, we provide an algorithm whose regret and number of mentor queries are both sublinear in the time horizon for any Markov Decision Process (MDP), including MDPs with irreversible dynamics. Our proof involves a sequence of three reductions which may be of independent interest. Conceptually, our result may be the first formal proof that it is possible for an agent to obtain high reward while becoming self-sufficient in an unknown, unbounded, and high-stakes environment without resets.

comment: Under submission

♻ ☆ BranchGRPO: Stable and Efficient GRPO with Structured Branching in Diffusion Models

Yuming Li, Yikai Wang, Yuying Zhu, Zhongyu Zhao, Ming Lu, Qi She, Shanghang Zhang

Recent progress in aligning image and video generative models with Group Relative Policy Optimization (GRPO) has improved human preference alignment, but existing variants remain inefficient due to sequential rollouts and large numbers of sampling steps, unreliable credit assignment: sparse terminal rewards are uniformly propagated across timesteps, failing to capture the varying criticality of decisions during denoising. In this paper, we present BranchGRPO, a method that restructures the rollout process into a branching tree, where shared prefixes amortize computation and pruning removes low-value paths and redundant depths. BranchGRPO introduces three contributions: (1) a branching scheme that amortizes rollout cost through shared prefixes while preserving exploration diversity; (2) a reward fusion and depth-wise advantage estimator that transforms sparse terminal rewards into dense step-level signals; and (3) pruning strategies that cut gradient computation but leave forward rollouts and exploration unaffected. On HPDv2.1 image alignment, BranchGRPO improves alignment scores by up to \textbf{16\%} over DanceGRPO, while reducing per-iteration training time by nearly \textbf{55\%}. A hybrid variant, BranchGRPO-Mix, further accelerates training to 4.7x faster than DanceGRPO without degrading alignment. On WanX video generation, it further achieves higher Video-Align scores with sharper and temporally consistent frames compared to DanceGRPO. Codes are available at \href{https://fredreic1849.github.io/BranchGRPO-Webpage/}{BranchGRPO}.

comment: 12 pages, 6 figures

♻ ☆ Context-Aware Membership Inference Attacks against Pre-trained Large Language Models

Hongyan Chang, Ali Shahin Shamsabadi, Kleomenis Katevas, Hamed Haddadi, Reza Shokri

Membership Inference Attacks (MIAs) on pre-trained Large Language Models (LLMs) aim at determining if a data point was part of the model's training set. Prior MIAs that are built for classification models fail at LLMs, due to ignoring the generative nature of LLMs across token sequences. In this paper, we present a novel attack on pre-trained LLMs that adapts MIA statistical tests to the perplexity dynamics of subsequences within a data point. Our method significantly outperforms prior approaches, revealing context-dependent memorization patterns in pre-trained LLMs.

♻ ☆ Multi-task and few-shot learning in virtual flow metering

Kristian Løvland, Bjarne Grimstad, Lars S. Imsland

Recent literature has explored various ways to improve soft sensors by utilizing learning algorithms with transferability. A performance gain is generally attained when knowledge is transferred among strongly related soft sensor learning tasks. One setting where it is reasonable to expect strongly related tasks, is when learning soft sensors for separate process units that are of the same type. Applying methods that exploit transferability in this setting leads to what we call multi-unit soft sensing. This paper formulates a probabilistic, hierarchical model for multi-unit soft sensing. The model is implemented using a deep neural network. The proposed learning method is studied empirically on a large-scale industrial case by developing virtual flow meters (a type of soft sensor) for 80 petroleum wells. We investigate how the model generalizes with the number of wells/units. We demonstrate that multi-unit models learned from data from many wells permit few-shot learning of virtual flow meters for new wells. Surprisingly, regarding the difficulty of the tasks, few-shot learning on 1-3 data points often leads to high performance on new wells.

comment: 17 pages, 12 figures. Updates consist of extended dataset decriptions and a study on the role of context parameter dimension

♻ ☆ Robust Adaptation of Large Multimodal Models for Retrieval Augmented Hateful Meme Detection EMNLP 2025

Jingbiao Mei, Jinghong Chen, Guangyu Yang, Weizhe Lin, Bill Byrne

Hateful memes have become a significant concern on the Internet, necessitating robust automated detection systems. While Large Multimodal Models (LMMs) have shown promise in hateful meme detection, they face notable challenges like sub-optimal performance and limited out-of-domain generalization capabilities. Recent studies further reveal the limitations of both supervised fine-tuning (SFT) and in-context learning when applied to LMMs in this setting. To address these issues, we propose a robust adaptation framework for hateful meme detection that enhances in-domain accuracy and cross-domain generalization while preserving the general vision-language capabilities of LMMs. Analysis reveals that our approach achieves improved robustness under adversarial attacks compared to SFT models. Experiments on six meme classification datasets show that our approach achieves state-of-the-art performance, outperforming larger agentic systems. Moreover, our method generates higher-quality rationales for explaining hateful content compared to standard SFT, enhancing model interpretability. Code available at https://github.com/JingbiaoMei/RGCL

comment: EMNLP 2025 Main (Oral)

♻ ☆ Understanding Generalization in Physics Informed Models through Affine Variety Dimensions

Takeshi Koshizuka, Issei Sato

Physics-informed machine learning is gaining significant traction for enhancing statistical performance and sample efficiency through the integration of physical knowledge. However, current theoretical analyses often presume complete prior knowledge in non-hybrid settings, overlooking the crucial integration of observational data, and are frequently limited to linear systems, unlike the prevalent nonlinear nature of many real-world applications. To address these limitations, we introduce a unified residual form that unifies collocation and variational methods, enabling the incorporation of incomplete and complex physical constraints in hybrid learning settings. Within this formulation, we establish that the generalization performance of physics-informed regression in such hybrid settings is governed by the dimension of the affine variety associated with the physical constraint, rather than by the number of parameters. This enables a unified analysis that is applicable to both linear and nonlinear equations. We also present a method to approximate this dimension and provide experimental validation of our theoretical findings.

♻ ☆ Vendi Information Gain for Active Learning and its Application to Ecology

Quan Nguyen, Adji Bousso Dieng

While monitoring biodiversity through camera traps has become an important endeavor for ecological research, identifying species in the captured image data remains a major bottleneck due to limited labeling resources. Active learning -- a machine learning paradigm that selects the most informative data to label and train a predictive model -- offers a promising solution, but typically focuses on uncertainty in the individual predictions without considering uncertainty across the entire dataset. We introduce a new active learning policy, Vendi information gain (VIG), that selects images based on their impact on dataset-wide prediction uncertainty, capturing both informativeness and diversity. We applied VIG to the Snapshot Serengeti dataset and compared it against common active learning methods. VIG needs only 3% of the available data to reach 75% accuracy, a level that baselines require more than 10% of the data to achieve. With 10% of the data, VIG attains 88% predictive accuracy, 12% higher than the best of the baselines. This improvement in performance is consistent across metrics and batch sizes, and we show that VIG also collects more diverse data in the feature space. VIG has broad applicability beyond ecology, and our results highlight its value for biodiversity monitoring in data-limited environments.

♻ ☆ PVPO: Pre-Estimated Value-Based Policy Optimization for Agentic Reasoning

Wenfeng Feng, Penghong Zhao, Guochao Jiang, Chuzhan Hao, Yuewei Zhang, Hao Wang, Guohua Liu

Critic-free reinforcement learning methods, particularly group policies, have attracted considerable attention for their efficiency in complex tasks. However, these methods rely heavily on multiple sampling and comparisons within the policy to estimate advantage, which may cause the policy to fall into local optimum and increase computational cost. To address these issues, we propose PVPO, an efficient reinforcement learning method enhanced by an advantage reference anchor and data pre-sampling. Specifically, we use the reference model to rollout in advance and employ the calculated reward score as a reference anchor. Our approach effectively corrects the cumulative bias introduced by intra-group comparisons and significantly reduces reliance on the number of rollouts during training. Meanwhile, the reference model can assess sample difficulty during data pre-sampling, enabling effective selection of high-gain data to improve training efficiency. Moreover, PVPO is orthogonal to other advanced critic-free RL algorithms, making it compatible with and complementary to these methods. Experiments conducted on nine datasets across two domains demonstrate that PVPO achieves State-Of-The-Art (SOTA) performance. Our approach not only demonstrates robust generalization across multiple tasks, but also exhibits scalable performance across models of varying scales.

comment: 17 pages, 9 figures

♻ ☆ Spiking Neural Networks for Continuous Control via End-to-End Model-Based Learning

Justus Huebotter, Pablo Lanillos, Marcel van Gerven, Serge Thill

Despite recent progress in training spiking neural networks (SNNs) for classification, their application to continuous motor control remains limited. Here, we demonstrate that fully spiking architectures can be trained end-to-end to control robotic arms with multiple degrees of freedom in continuous environments. Our predictive-control framework combines Leaky Integrate-and-Fire dynamics with surrogate gradients, jointly optimizing a forward model for dynamics prediction and a policy network for goal-directed action. We evaluate this approach on both a planar 2D reaching task and a simulated 6-DOF Franka Emika Panda robot. Results show that SNNs can achieve stable training and accurate torque control, establishing their viability for high-dimensional motor tasks. An extensive ablation study highlights the role of initialization, learnable time constants, and regularization in shaping training dynamics. We conclude that while stable and effective control can be achieved, recurrent spiking networks remain highly sensitive to hyperparameter settings, underscoring the importance of principled design choices.

♻ ☆ Comprehend, Divide, and Conquer: Feature Subspace Exploration via Multi-Agent Hierarchical Reinforcement Learning

Weiliang Zhang, Xiaohan Huang, Yi Du, Ziyue Qiao, Qingqing Long, Zhen Meng, Yuanchun Zhou, Meng Xiao

Feature selection aims to preprocess the target dataset, find an optimal and most streamlined feature subset, and enhance the downstream machine learning task. Among filter, wrapper, and embedded-based approaches, the reinforcement learning (RL)-based subspace exploration strategy provides a novel objective optimization-directed perspective and promising performance. Nevertheless, even with improved performance, current reinforcement learning approaches face challenges similar to conventional methods when dealing with complex datasets. These challenges stem from the inefficient paradigm of using one agent per feature and the inherent complexities present in the datasets. This observation motivates us to investigate and address the above issue and propose a novel approach, namely HRLFS. Our methodology initially employs a Large Language Model (LLM)-based hybrid state extractor to capture each feature's mathematical and semantic characteristics. Based on this information, features are clustered, facilitating the construction of hierarchical agents for each cluster and sub-cluster. Extensive experiments demonstrate the efficiency, scalability, and robustness of our approach. Compared to contemporary or the one-feature-one-agent RL-based approaches, HRLFS improves the downstream ML performance with iterative feature subspace exploration while accelerating total run time by reducing the number of agents involved.

comment: 20 pages, keywords: Automated Feature Engineering, Tabular Dataset, Multi-Agent Reinforcement Learning, Feature Selection

♻ ☆ Single-seed generation of Brownian paths and integrals for adaptive and high order SDE solvers

Andraž Jelinčič, James Foster, Patrick Kidger

Despite the success of adaptive time-stepping in ODE simulation, it has so far seen few applications for Stochastic Differential Equations (SDEs). To simulate SDEs adaptively, methods such as the Virtual Brownian Tree (VBT) have been developed, which can generate Brownian motion (BM) non-chronologically. However, in most applications, knowing only the values of Brownian motion is not enough to achieve a high order of convergence; for that, we must compute time-integrals of BM such as $\int_s^t W_r \, dr$. With the aim of using high order SDE solvers adaptively, we extend the VBT to generate these integrals of BM in addition to the Brownian increments. A JAX-based implementation of our construction is included in the popular Diffrax library (https://github.com/patrick-kidger/diffrax). Since the entire Brownian path produced by VBT is uniquely determined by a single PRNG seed, previously generated samples need not be stored, which results in a constant memory footprint and enables experiment repeatability and strong error estimation. Based on binary search, the VBT's time complexity is logarithmic in the tolerance parameter $\varepsilon$. Unlike the original VBT algorithm, which was only precise at some dyadic times, we prove that our construction exactly matches the joint distribution of the Brownian motion and its time integrals at any query times, provided they are at least $\varepsilon$ apart. We present two applications of adaptive high order solvers enabled by our new VBT. Using adaptive solvers to simulate a high-volatility CIR model, we achieve more than twice the convergence order of constant stepping. We apply an adaptive third order underdamped or kinetic Langevin solver to an MCMC problem, where our approach outperforms the No U-Turn Sampler, while using only a tenth of its function evaluations.

♻ ☆ TransDiffuser: Diverse Trajectory Generation with Decorrelated Multi-modal Representation for End-to-end Autonomous Driving

Xuefeng Jiang, Yuan Ma, Pengxiang Li, Leimeng Xu, Xin Wen, Kun Zhan, Zhongpu Xia, Peng Jia, Xianpeng Lang, Sheng Sun

In recent years, diffusion models have demonstrated remarkable potential across diverse domains, from vision generation to language modeling. Transferring its generative capabilities to modern end-to-end autonomous driving systems has also emerged as a promising direction. However, existing diffusion-based trajectory generative models often exhibit mode collapse where different random noises converge to similar trajectories after the denoising process.Therefore, state-of-the-art models often rely on anchored trajectories from pre-defined trajectory vocabulary or scene priors in the training set to mitigate collapse and enrich the diversity of generated trajectories, but such inductive bias are not available in real-world deployment, which can be challenged when generalizing to unseen scenarios. In this work, we investigate the possibility of effectively tackling the mode collapse challenge without the assumption of pre-defined trajectory vocabulary or pre-computed scene priors. Specifically, we propose TransDiffuser, an encoder-decoder based generative trajectory planning model, where the encoded scene information and motion states serve as the multi-modal conditional input of the denoising decoder. Different from existing approaches, we exploit a simple yet effective multi-modal representation decorrelation optimization mechanism during the denoising process to enrich the latent representation space which better guides the downstream generation. Without any predefined trajectory anchors or pre-computed scene priors, TransDiffuser achieves the PDMS of 94.85 on the closed-loop planning-oriented benchmark NAVSIM, surpassing previous state-of-the-art methods. Qualitative evaluation further showcases TransDiffuser generates more diverse and plausible trajectories which explore more drivable area.

comment: Under review

♻ ☆ Minimax optimal transfer learning for high-dimensional additive regression

Seung Hyun Moon

This paper studies high-dimensional additive regression under the transfer learning framework, where one observes samples from a target population together with auxiliary samples from different but potentially related regression models. We first introduce a target-only estimation procedure based on the smooth backfitting estimator with local linear smoothing. In contrast to previous work, we establish general error bounds under sub-Weibull($\alpha$) noise, thereby accommodating heavy-tailed error distributions. In the sub-exponential case ($\alpha=1$), we show that the estimator attains the minimax lower bound under regularity conditions, which requires a substantial departure from existing proof strategies. We then develop a novel two-stage estimation method within a transfer learning framework, and provide theoretical guarantees at both the population and empirical levels. Error bounds are derived for each stage under general tail conditions, and we further demonstrate that the minimax optimal rate is achieved when the auxiliary and target distributions are sufficiently close. All theoretical results are supported by simulation studies and real data analysis.

comment: This is a draft version of the paper. All responsibilities are assigned to the first author

♻ ☆ Sketch-of-Thought: Efficient LLM Reasoning with Adaptive Cognitive-Inspired Sketching EMNLP 2025

Simon A. Aytes, Jinheon Baek, Sung Ju Hwang

Recent advances in large language models (LLMs) have enabled strong reasoning capabilities through Chain-of-Thought (CoT) prompting, which elicits step-by-step problem solving, but often at the cost of excessive verbosity in intermediate outputs, leading to increased computational overhead. We propose Sketch-of-Thought (SoT), a prompting framework that integrates cognitively inspired reasoning paradigms with linguistic constraints to reduce token usage while preserving reasoning accuracy. SoT is designed as a flexible, modular approach and is instantiated with three paradigms--Conceptual Chaining, Chunked Symbolism, and Expert Lexicons--each tailored to distinct reasoning tasks and selected dynamically at test-time by a lightweight routing model. Across 18 reasoning datasets spanning multiple domains, languages, and modalities, SoT achieves token reductions of up to 84% with minimal accuracy loss. In tasks such as mathematical and multi-hop reasoning, it even improves accuracy while shortening outputs.

comment: EMNLP 2025

♻ ☆ Teaching Your Models to Understand Code via Focal Preference Alignment EMNLP'25

Jie Wu, Haoling Li, Xin Zhang, Jianwen Luo, Yangyu Huang, Ruihang Chu, Yujiu Yang, Scarlett Li

Preference learning extends the performance of Code LLMs beyond traditional supervised fine-tuning by leveraging relative quality comparisons. In existing approaches, a set of n candidate solutions is evaluated based on test case success rates, with the candidate demonstrating a higher pass rate being labeled as positive and its counterpart with a lower pass rate as negative. However, because this approach aligns entire failing code blocks rather than pinpointing specific errors, it lacks the granularity necessary to capture meaningful error-correction relationships. As a result, the model is unable to learn more informative error-correction patterns. To address these issues, we propose Target-DPO, a new preference alignment framework that mimics human iterative debugging to refine Code LLMs. Target-DPO explicitly locates error regions and aligns the corresponding tokens via a tailored DPO algorithm. To facilitate it, we introduce the CodeFlow dataset, where samples are iteratively refined until passing tests, with modifications capturing error corrections. Extensive experiments show that a diverse suite of Code LLMs equipped with Target-DPO achieves significant performance gains in code generation and improves on challenging tasks like BigCodeBench. In-depth analysis reveals that Target-DPO yields fewer errors. Code, model and datasets are in: https://github.com/JieWu02/Target-DPO.

comment: Accepted by EMNLP'25

♻ ☆ Efficient Estimation of Unique Components in Independent Component Analysis by Matrix Representation

Yoshitatsu Matsuda, Kazunori Yamaguch

Independent component analysis (ICA) is a widely used method in various applications of signal processing and feature extraction. It extends principal component analysis (PCA) and can extract important and complicated components with small variances. One of the major problems of ICA is that the uniqueness of the solution is not guaranteed, unlike PCA. That is because there are many local optima in optimizing the objective function of ICA. It has been shown previously that the unique global optimum of ICA can be estimated from many random initializations by handcrafted thread computation. In this paper, the unique estimation of ICA is highly accelerated by reformulating the algorithm in matrix representation and reducing redundant calculations. Experimental results on artificial datasets and EEG data verified the efficiency of the proposed method.

♻ ☆ Stochastic Optimal Control via Measure Relaxations

Etienne Buehrle, Christoph Stiller

The optimal control problem of stochastic systems is commonly solved via robust or scenario-based optimization methods, which are both challenging to scale to long optimization horizons. We cast the optimal control problem of a stochastic system as a convex optimization problem over occupation measures. We demonstrate our method on a set of synthetic and real-world scenarios, learning cost functions from data via Christoffel polynomials. The code for our experiments is available at https://github.com/ebuehrle/dpoc.

comment: 7 pages, 4 figures

♻ ☆ National Running Club Database: Assessing Collegiate Club Athletes' Cross Country Race Results

Jonathan A. Karr Jr, Ben Darden, Nicholas Pell, Ryan M. Fryer, Kayla Ambrose, Evan Hall, Ramzi K. Bualuan, Nitesh V. Chawla

The National Running Club Database (NRCD) aggregates 15,397 race results of 5,585 athletes from the 2023 and 2024 cross country seasons. This paper introduces the NRCD dataset, which provides insights into individual athlete progressions, enabling data-driven decision-making. Analysis reveals that runners' improvement per calendar day for women, racing 6,000m, and men, racing 8,000m, is more pronounced in athletes with slower initial race times and those who race more frequently. Additionally, we factor in course conditions, including weather and elevation gain, to standardize improvement. While the NRCD shows a gender imbalance, 3,484 men vs. 2,101 women, the racing frequency between genders is comparable. This publication makes the NRCD dataset accessible to the research community, addressing a previous challenge where smaller datasets, often limited to 500 entries, had to be manually scraped from the internet. Focusing on club athletes rather than elite professionals offers a unique lens into the performance of real-world runners who balance competition with academics and other commitments. These results serve as a valuable resource for runners, coaches, and teams, bridging the gap between raw data and applied sports science.

♻ ☆ Physics-informed neural network solves minimal surfaces in curved spacetime

Koji Hashimoto, Koichi Kyo, Masaki Murata, Gakuto Ogiwara, Norihiro Tanahashi

We develop a flexible framework based on physics-informed neural networks (PINNs) for solving boundary value problems involving minimal surfaces in curved spacetimes, with a particular emphasis on singularities and moving boundaries. By encoding the underlying physical laws into the loss function and designing network architectures that incorporate the singular behavior and dynamic boundaries, our approach enables robust and accurate solutions to both ordinary and partial differential equations with complex boundary conditions. We demonstrate the versatility of this framework through applications to minimal surface problems in anti-de Sitter (AdS) spacetime, including examples relevant to the AdS/CFT correspondence (e.g. Wilson loops and gluon scattering amplitudes) popularly used in the context of string theory in theoretical physics. Our methods efficiently handle singularities at boundaries, and also support both "soft" (loss-based) and "hard" (formulation-based) imposition of boundary conditions, including cases where the position of a boundary is promoted to a trainable parameter. The techniques developed here are not limited to high-energy theoretical physics but are broadly applicable to boundary value problems encountered in mathematics, engineering, and the natural sciences, wherever singularities and moving boundaries play a critical role.

comment: 40 pages, 17 figures, 3 tables; v2: added arXiv number of the companion paper

♻ ☆ LoRA-PAR: A Flexible Dual-System LoRA Partitioning Approach to Efficient LLM Fine-Tuning

Yining Huang, Bin Li, Keke Tang, Meilian Chen

Large-scale generative models like DeepSeek-R1 and OpenAI-O1 benefit substantially from chain-of-thought (CoT) reasoning, yet pushing their performance typically requires vast data, large model sizes, and full-parameter fine-tuning. While parameter-efficient fine-tuning (PEFT) helps reduce cost, most existing approaches primarily address domain adaptation or layer-wise allocation rather than explicitly tailoring data and parameters to different response demands. Inspired by "Thinking, Fast and Slow," which characterizes two distinct modes of thought-System 1 (fast, intuitive, often automatic) and System 2 (slower, more deliberative and analytic)-we draw an analogy that different "subregions" of an LLM's parameters might similarly specialize for tasks that demand quick, intuitive responses versus those requiring multi-step logical reasoning. Therefore, we propose LoRA-PAR, a dual-system LoRA framework that partitions both data and parameters by System 1 or System 2 demands, using fewer yet more focused parameters for each task. Specifically, we classify task data via multi-model role-playing and voting, and partition parameters based on importance scoring, then adopt a two-stage fine-tuning strategy of training System 1 tasks with supervised fine-tuning (SFT) to enhance knowledge and intuition and refine System 2 tasks with reinforcement learning (RL) to reinforce deeper logical deliberation next. Extensive experiments show that the two-stage fine-tuning strategy, SFT and RL, lowers active parameter usage while matching or surpassing SOTA PEFT baselines.

comment: 12 pages

♻ ☆ Finite Neural Networks as Mixtures of Gaussian Processes: From Provable Error Bounds to Prior Selection

Steven Adams, Andrea Patanè, Morteza Lahijanian, Luca Laurenti

Infinitely wide or deep neural networks (NNs) with independent and identically distributed (i.i.d.) parameters have been shown to be equivalent to Gaussian processes. Because of the favorable properties of Gaussian processes, this equivalence is commonly employed to analyze neural networks and has led to various breakthroughs over the years. However, neural networks and Gaussian processes are equivalent only in the limit; in the finite case there are currently no methods available to approximate a trained neural network with a Gaussian model with bounds on the approximation error. In this work, we present an algorithmic framework to approximate a neural network of finite width and depth, and with not necessarily i.i.d. parameters, with a mixture of Gaussian processes with error bounds on the approximation error. In particular, we consider the Wasserstein distance to quantify the closeness between probabilistic models and, by relying on tools from optimal transport and Gaussian processes, we iteratively approximate the output distribution of each layer of the neural network as a mixture of Gaussian processes. Crucially, for any NN and $\epsilon >0$ our approach is able to return a mixture of Gaussian processes that is $\epsilon$-close to the NN at a finite set of input points. Furthermore, we rely on the differentiability of the resulting error bound to show how our approach can be employed to tune the parameters of a NN to mimic the functional behavior of a given Gaussian process, e.g., for prior selection in the context of Bayesian inference. We empirically investigate the effectiveness of our results on both regression and classification problems with various neural network architectures. Our experiments highlight how our results can represent an important step towards understanding neural network predictions and formally quantifying their uncertainty.

♻ ☆ Improved Impossible Tuning and Lipschitz-Adaptive Universal Online Learning with Gradient Variations

Kei Takemura, Ryuta Matsuno, Keita Sakuma

A central goal in online learning is to achieve adaptivity to unknown problem characteristics, such as environmental changes captured by gradient variation (GV), function curvature (universal online learning, UOL), and gradient scales (Lipschitz adaptivity, LA). Simultaneously achieving these with optimal performance is a major challenge, partly due to limitations in algorithms for prediction with expert advice. These algorithms often serve as meta-algorithms in online ensemble frameworks, and their sub-optimality hinders overall UOL performance. Specifically, existing algorithms addressing the ``impossible tuning'' issue incur an excess $\sqrt{\log T}$ factor in their regret bound compared to the lower bound. To solve this problem, we propose a novel optimistic online mirror descent algorithm with an auxiliary initial round using large learning rates. This design enables a refined analysis where a generated negative term cancels the gap-related factor, resolving the impossible tuning issue up to $\log\log T$ factors. Leveraging our improved algorithm as a meta-algorithm, we develop the first UOL algorithm that simultaneously achieves state-of-the-art GV bounds and LA under standard assumptions. Our UOL result overcomes key limitations of prior works, notably resolving the conflict between LA mechanisms and regret analysis for GV bounds -- an open problem highlighted by Xie et al.

comment: Our proof of Lemma 3 (a key lemma) has a critical error

♻ ☆ Training-free Adjustable Polynomial Graph Filtering for Ultra-fast Multimodal Recommendation

Yu-Seung Roh, Joo-Young Kim, Jin-Duk Park, Won-Yong Shin

Multimodal recommender systems improve the performance of canonical recommender systems with no item features by utilizing diverse content types such as text, images, and videos, while alleviating inherent sparsity of user-item interactions and accelerating user engagement. However, current neural network-based models often incur significant computational overhead due to the complex training process required to learn and integrate information from multiple modalities. To address this challenge,we propose MultiModal-Graph Filtering (MM-GF), a training-free method grounded in graph filtering (GF) for efficient and accurate multimodal recommendations. Specifically, MM-GF first constructs multiple similarity graphs for two distinct modalities as well as user-item interaction data. Then, MM-GF optimally fuses these multimodal signals using a polynomial graph filter that allows for precise control of the frequency response by adjusting frequency bounds. Furthermore, the filter coefficients are treated as hyperparameters, enabling flexible and data-driven adaptation. Extensive experiments on real-world benchmark datasets demonstrate that MM-GF not only improves recommendation accuracy by up to 22.25% compared to the best competitor but also dramatically reduces computational costs by achieving the runtime of less than 10 seconds.

comment: 17 pages, 7 figures, 6 tables

♻ ☆ Data-Driven Discovery of Emergent Dynamics in Reaction-Diffusion Systems from Sparse and Noisy Observations

Saumitra Dwivedi, Ricardo da Silva Torres, Ibrahim A. Hameed, Gunnar Tufte, Anniken Susanne T. Karlsen

Data-driven discovery of emergent dynamics is gaining popularity, particularly in the context of reaction-diffusion systems. These systems are widely studied across various fields, including neuroscience, ecology, epidemiology, and several other subject areas that deal with emergent dynamics. A current challenge in the discovery process relates to system identification when there is no prior knowledge of the underlying physics. We attempt to address this challenge by learning Soft Artificial Life (Soft ALife) models, such as Agent-based and Cellular Automata (CA) models, from observed data for reaction-diffusion systems. In this paper, we present findings on the applicability of a conceptual framework, the Data-driven Rulesets for Soft Artificial Life (DRSALife) model, to learn Soft ALife rulesets that accurately represent emergent dynamics in a reaction-diffusion system from observed data. This model has demonstrated promising results for Elementary CA Rule 30, Game of Life, and Vicsek Flocking problems in recent work. To our knowledge, this is one of the few studies that explore machine-based Soft ALife ruleset learning and system identification for reaction-diffusion dynamics without any prior knowledge of the underlying physics. Moreover, we provide comprehensive findings from experiments investigating the potential effects of using noisy and sparse observed datasets on learning emergent dynamics. Additionally, we successfully identify the structure and parameters of the underlying partial differential equations (PDEs) representing these dynamics. Experimental results demonstrate that the learned models are able to predict the emergent dynamics with good accuracy (74%) and exhibit quite robust performance when subjected to Gaussian noise and temporal sparsity.

♻ ☆ Revisiting Transferable Adversarial Images: Systemization, Evaluation, and New Insights

Zhengyu Zhao, Hanwei Zhang, Renjue Li, Ronan Sicre, Laurent Amsaleg, Michael Backes, Qi Li, Qian Wang, Chao Shen

Transferable adversarial images raise critical security concerns for computer vision systems in real-world, black-box attack scenarios. Although many transfer attacks have been proposed, existing research lacks a systematic and comprehensive evaluation. In this paper, we systemize transfer attacks into five categories around the general machine learning pipeline and provide the first comprehensive evaluation, with 23 representative attacks against 11 representative defenses, including the recent, transfer-oriented defense and the real-world Google Cloud Vision. In particular, we identify two main problems of existing evaluations: (1) for attack transferability, lack of intra-category analyses with fair hyperparameter settings, and (2) for attack stealthiness, lack of diverse measures. Our evaluation results validate that these problems have indeed caused misleading conclusions and missing points, and addressing them leads to new, \textit{consensus-challenging} insights, such as (1) an early attack, DI, even outperforms all similar follow-up ones, (2) the state-of-the-art (white-box) defense, DiffPure, is even vulnerable to (black-box) transfer attacks, and (3) even under the same $L_p$ constraint, different attacks yield dramatically different stealthiness results regarding diverse imperceptibility metrics, finer-grained measures, and a user study. We hope that our analyses will serve as guidance on properly evaluating transferable adversarial images and advance the design of attacks and defenses. Code is available at https://github.com/ZhengyuZhao/TransferAttackEval.

comment: TPAMI 2025. Code is available at https://github.com/ZhengyuZhao/TransferAttackEval

♻ ☆ IMPROVE: Iterative Model Pipeline Refinement and Optimization Leveraging LLM Experts

Eric Xue, Ke Chen, Zeyi Huang, Yuyang Ji, Haohan Wang

Large language model (LLM) agents have emerged as a promising solution to automate the workflow of machine learning, but most existing methods share a common limitation: they attempt to optimize entire pipelines in a single step before evaluation, making it difficult to attribute improvements to specific changes. This lack of granularity leads to unstable optimization and slower convergence, limiting their effectiveness. To address this, we introduce Iterative Refinement, a novel strategy for LLM-driven ML pipeline design inspired by how human ML experts iteratively refine models, focusing on one component at a time rather than making sweeping changes all at once. By systematically updating individual components based on real training feedback, Iterative Refinement improves overall model performance. We also provide some theoretical edvience of the superior properties of this Iterative Refinement. Further, we implement this strategy in IMPROVE, an end-to-end LLM agent framework for automating and optimizing object classification pipelines. Through extensive evaluations across datasets of varying sizes and domains, we demonstrate that Iterative Refinement enables IMPROVE to consistently achieve better performance over existing zero-shot LLM-based approaches.

♻ ☆ Benchmarking Gender and Political Bias in Large Language Models

Jinrui Yang, Xudong Han, Timothy Baldwin

We introduce EuroParlVote, a novel benchmark for evaluating large language models (LLMs) in politically sensitive contexts. It links European Parliament debate speeches to roll-call vote outcomes and includes rich demographic metadata for each Member of the European Parliament (MEP), such as gender, age, country, and political group. Using EuroParlVote, we evaluate state-of-the-art LLMs on two tasks -- gender classification and vote prediction -- revealing consistent patterns of bias. We find that LLMs frequently misclassify female MEPs as male and demonstrate reduced accuracy when simulating votes for female speakers. Politically, LLMs tend to favor centrist groups while underperforming on both far-left and far-right ones. Proprietary models like GPT-4o outperform open-weight alternatives in terms of both robustness and fairness. We release the EuroParlVote dataset, code, and demo to support future research on fairness and accountability in NLP within political contexts.

♻ ☆ AI/ML Based Detection and Categorization of Covert Communication in IPv6 Network

Mohammad Wali Ur Rahman, Yu-Zheng Lin, Carter Weeks, David Ruddell, Jeff Gabriellini, Bill Hayes, Salim Hariri, Pratik Satam, Edward V. Ziegler Jr

The flexibility and complexity of IPv6 extension headers allow attackers to create covert channels or bypass security mechanisms, leading to potential data breaches or system compromises. The mature development of machine learning has become the primary detection technology option used to mitigate covert communication threats. However, the complexity of detecting covert communication, evolving injection techniques, and scarcity of data make building machine-learning models challenging. In previous related research, machine learning has shown good performance in detecting covert communications, but oversimplified attack scenario assumptions cannot represent the complexity of modern covert technologies and make it easier for machine learning models to detect covert communications. To bridge this gap, in this study, we analyzed the packet structure and network traffic behavior of IPv6, used encryption algorithms, and performed covert communication injection without changing network packet behavior to get closer to real attack scenarios. In addition to analyzing and injecting methods for covert communications, this study also uses comprehensive machine learning techniques to train the model proposed in this study to detect threats, including traditional decision trees such as random forests and gradient boosting, as well as complex neural network architectures such as CNNs and LSTMs, to achieve detection accuracy of over 90\%. This study details the methods used for dataset augmentation and the comparative performance of the applied models, reinforcing insights into the adaptability and resilience of the machine learning application in IPv6 covert communication. We further introduce a Generative AI-driven script refinement framework, leveraging prompt engineering as a preliminary exploration of how generative agents can assist in covert communication detection and model enhancement.

comment: 15 pages, 8 figures, accepted by Springer Cybersecurity

♻ ☆ Adversarial Combinatorial Semi-bandits with Graph Feedback ICML 2025

Yuxiao Wen

In combinatorial semi-bandits, a learner repeatedly selects from a combinatorial decision set of arms, receives the realized sum of rewards, and observes the rewards of the individual selected arms as feedback. In this paper, we extend this framework to include \emph{graph feedback}, where the learner observes the rewards of all neighboring arms of the selected arms in a feedback graph $G$. We establish that the optimal regret over a time horizon $T$ scales as $\widetilde{\Theta}(S\sqrt{T}+\sqrt{\alpha ST})$, where $S$ is the size of the combinatorial decisions and $\alpha$ is the independence number of $G$. This result interpolates between the known regrets $\widetilde\Theta(S\sqrt{T})$ under full information (i.e., $G$ is complete) and $\widetilde\Theta(\sqrt{KST})$ under the semi-bandit feedback (i.e., $G$ has only self-loops), where $K$ is the total number of arms. A key technical ingredient is to realize a convexified action using a random decision vector with negative correlations. We also show that online stochastic mirror descent (OSMD) that only realizes convexified actions in expectation is suboptimal. In addition, we describe the problem of \emph{combinatorial semi-bandits with general capacity} and apply our results to derive an improved regret upper bound, which may be of independent interest.

comment: To appear in ICML 2025

♻ ☆ Agentic DDQN-Based Scheduling for Licensed and Unlicensed Band Allocation in Sidelink Networks

Po-Heng Chou, Pin-Qi Fu, Walid Saad, Li-Chun Wang

In this paper, we present an agentic double deep Q-network (DDQN) scheduler for licensed/unlicensed band allocation in New Radio (NR) sidelink (SL) networks. Beyond conventional reward-seeking reinforcement learning (RL), the agent perceives and reasons over a multi-dimensional context that jointly captures queueing delay, link quality, coexistence intensity, and switching stability. A capacity-aware, quality of service (QoS)-constrained reward aligns the agent with goal-oriented scheduling rather than static thresholding. Under constrained licensed bandwidth, the proposed design reduces blocking by up to 87.5% versus threshold policies while preserving throughput, highlighting the value of context-driven decisions in coexistence-limited NR SL systems.

comment: 6 pages, 3 figures, accepted by 2025 IEEE Globecom Workshops

♻ ☆ State-of-Health Prediction for EV Lithium-Ion Batteries via DLinear and Robust Explainable Feature Selection

Minsu Kim, Jaehyun Oh, Sang-Young Lee, Junghwan Kim

Accurate prediction of the state-of-health (SOH) of lithium-ion batteries is essential for ensuring the safety, reliability, and efficient operation of electric vehicles (EVs). Battery packs in EVs experience nonuniform degradation due to cell-to-cell variability (CtCV), posing a major challenge for real-time battery management. In this work, we propose an explainable, data-driven SOH prediction framework tailored for EV battery management systems (BMS). The approach combines robust feature engineering with a DLinear. Using NASA's battery aging dataset, we extract twenty meaningful features from voltage, current, temperature, and time profiles, and select key features using Pearson correlation and Shapley additive explanations (SHAP). The SHAP-based selection yields consistent feature importance across multiple cells, effectively capturing CtCV. The DLinear algorithm outperforms long short-term memory (LSTM) and Transformer architectures in prediction accuracy, while requiring fewer training cycles and lower computational cost. This work offers a scalable and interpretable framework for SOH forecasting, enabling practical implementation in EV BMS and promoting safer, more efficient electric mobility.

♻ ☆ Synthetic Survival Data Generation for Heart Failure Prognosis Using Deep Generative Models

Chanon Puttanawarut, Natcha Fongsrisin, Porntep Amornritvanich, Panu Looareesuwan, Cholatid Ratanatharathorn

Background: Heart failure (HF) research is constrained by limited access to large, shareable datasets due to privacy regulations and institutional barriers. Synthetic data generation offers a promising solution to overcome these challenges while preserving patient confidentiality. Methods: We generated synthetic HF datasets from institutional data comprising 12,552 unique patients using five deep learning models: tabular variational autoencoder (TVAE), normalizing flow, ADSGAN, SurvivalGAN, and tabular denoising diffusion probabilistic models (TabDDPM). We comprehensively evaluated synthetic data utility through statistical similarity metrics, survival prediction using machine learning and privacy assessments. Results: SurvivalGAN and TabDDPM demonstrated high fidelity to the original dataset, exhibiting similar variable distributions and survival curves after applying histogram equalization. SurvivalGAN (C-indices: 0.71-0.76) and TVAE (C-indices: 0.73-0.76) achieved the strongest performance in survival prediction evaluation, closely matched real data performance (C-indices: 0.73-0.76). Privacy evaluation confirmed protection against re-identification attacks. Conclusions: Deep learning-based synthetic data generation can produce high-fidelity, privacy-preserving HF datasets suitable for research applications. This publicly available synthetic dataset addresses critical data sharing barriers and provides a valuable resource for advancing HF research and predictive modeling.

♻ ☆ Optimization of GNN Training Through Half-precision

Arnab Kanti Tarafder, Yidong Gong, Pradeep Kumar

Recent trends in lower precision, e.g. half-precision floating point, training have shown improved system performance and reduced memory usage for Deep Learning while maintaining accuracy. However, current GNN systems cannot achieve such goals for GNN, as our analyses show that they massively underperform while showing abnormal accuracy when using half-precision. These systems suffer from value overflow issues due to lowered precision, under-utilization of hardware resources, and poor training performance. To mitigate this, we introduce HalfGNN, a half-precision based GNN system. HalfGNN proposes novel techniques: new vector operations for half-precision data types that improve data load and reduction performance, and discretized SpMM that overcomes the value overflow and natively provides workload balancing. Such techniques improve hardware utilization, reduce memory usage, and remove atomic writes. Evaluations show that HalfGNN achieves on average of 2.30X speedup in training time over DGL (float-based) for GAT, GCN, and GIN respectively while achieving similar accuracy, and saving 2.67X memory.

♻ ☆ Abex-rat: Synergizing Abstractive Augmentation and Adversarial Training for Classification of Occupational Accident Reports

Jian Chen, Jiabao Dou, Jinbao Tian, Yunqi Yang, Zhou Li

The automatic classification of occupational accident reports is a critical research area for enhancing workplace safety and enabling large-scale risk analysis. However, the severe class imbalance inherent in these real-world datasets often compromises the performance of analytical models, particularly for rare but severe incident types, hindering the development of reliable automated systems. To address this challenge, we propose ABEX-RAT, a novel and efficient framework that synergizes generative data augmentation with robust adversarial training. Our approach first employs a twostep abstractive-expansive (ABEX) pipeline, which leverages a large language model to distill core incident semantics and then uses a generative model to create diverse, highquality synthetic samples for underrepresented classes. Subsequently, a lightweight classifier is trained on the augmented data using a computationally efficient random adversarial training (RAT) protocol, which stochastically applies perturbations to enhance model generalization and robustness without significant overhead. Experimental results on the public OSHA dataset demonstrate that our method achieves new state-of-the-art performance, reaching a macro-F1 score of 90.32% and significantly outperforming previous SOTA and fine-tuned large model baselines. Our work validates that this synergistic strategy is a highly effective and efficient alternative to brute-force fine-tuning for specialized, imbalanced classification tasks. The code is publicly available at:https://github.com/nxcc-lab/ABEX-RAT.

♻ ☆ Your Compiler is Backdooring Your Model: Understanding and Exploiting Compilation Inconsistency Vulnerabilities in Deep Learning Compilers

Simin Chen, Jinjun Peng, Yixin He, Junfeng Yang, Baishakhi Ray

Deep learning (DL) compilers are core infrastructure in modern DL systems, offering flexibility and scalability beyond vendor-specific libraries. This work uncovers a fundamental vulnerability in their design: can an official, unmodified compiler alter a model's semantics during compilation and introduce hidden backdoors? We study both adversarial and natural settings. In the adversarial case, we craft benign models where triggers have no effect pre-compilation but become effective backdoors after compilation. Tested on six models, three commercial compilers, and two hardware platforms, our attack yields 100% success on triggered inputs while preserving normal accuracy and remaining undetected by state-of-the-art detectors. The attack generalizes across compilers, hardware, and floating-point settings. In the natural setting, we analyze the top 100 HuggingFace models (including one with 220M+ downloads) and find natural triggers in 31 models. This shows that compilers can introduce risks even without adversarial manipulation. Our results reveal an overlooked threat: unmodified DL compilers can silently alter model semantics. To our knowledge, this is the first work to expose inherent security risks in DL compiler design, opening a new direction for secure and trustworthy ML.

♻ ☆ Disentangling Content from Style to Overcome Shortcut Learning: A Hybrid Generative-Discriminative Learning Framework

Siming Fu, Sijun Dong, Xiaoliang Meng

Despite the remarkable success of Self-Supervised Learning (SSL), its generalization is fundamentally hindered by Shortcut Learning, where models exploit superficial features like texture instead of intrinsic structure. We experimentally verify this flaw within the generative paradigm (e.g., MAE) and argue it is a systemic issue also affecting discriminative methods, identifying it as the root cause of their failure on unseen domains. While existing methods often tackle this at a surface level by aligning or separating domain-specific features, they fail to alter the underlying learning mechanism that fosters shortcut dependency.To address this at its core, we propose HyGDL (Hybrid Generative-Discriminative Learning Framework), a hybrid framework that achieves explicit content-style disentanglement. Our approach is guided by the Invariance Pre-training Principle: forcing a model to learn an invariant essence by systematically varying a bias (e.g., style) at the input while keeping the supervision signal constant. HyGDL operates on a single encoder and analytically defines style as the component of a representation that is orthogonal to its style-invariant content, derived via vector projection. This is operationalized through a synergistic design: (1) a self-distillation objective learns a stable, style-invariant content direction; (2) an analytical projection then decomposes the representation into orthogonal content and style vectors; and (3) a style-conditioned reconstruction objective uses these vectors to restore the image, providing end-to-end supervision. Unlike prior methods that rely on implicit heuristics, this principled disentanglement allows HyGDL to learn truly robust representations, demonstrating superior performance on benchmarks designed to diagnose shortcut learning.

♻ ☆ A Particle-Flow Algorithm for Free-Support Wasserstein Barycenters

Kisung You

The Wasserstein barycenter extends the Euclidean mean to the space of probability measures by minimizing the weighted sum of squared 2-Wasserstein distances. We develop a free-support algorithm for computing Wasserstein barycenters that avoids entropic regularization and instead follows the formal Riemannian geometry of Wasserstein space. In our approach, barycenter atoms evolve as particles advected by averaged optimal-transport displacements, with barycentric projections of optimal transport plans used in place of Monge maps when the latter do not exist. This yields a geometry-aware particle-flow update that preserves sharp features of the Wasserstein barycenter while remaining computationally tractable. We establish theoretical guarantees, including consistency of barycentric projections, monotone descent and convergence to stationary points, stability with respect to perturbations of the inputs, and resolution consistency as the number of atoms increases. Empirical studies on averaging probability distributions, Bayesian posterior aggregation, image prototypes and classification, and large-scale clustering demonstrate accuracy and scalability of the proposed particle-flow approach, positioning it as a principled alternative to both linear programming and regularized solvers.

♻ ☆ Auditable Early Stopping for Agentic Routing: Ledger-Verified Run-Wise Certificates under Local DP

Shivam Akhauri

We address when a best-first router for tool-use agents can stop exploring without missing a better leaf, while preserving local differential privacy (LDP) and leaving an audit trail. We introduce a run-wise certificate that couples each node's key to the same exponential race that realizes leaf perturbations; the usual halting rule (stop when the maximum over $v$ in $F$ of Key$(v) \le B^*$) then certifies the realized run. We give two certified modes on context-indexed prefix DAGs with child partition: (i) Exact (known counts), using lazy offset propagation with winner reuse; and (ii) Surrogate (upper bounds only), which anchors keys to a parent-level surrogate race and allows validator tightening via $\kappa = \log(N / N_{ub}$). A small compiler enforces the partition property, and an admissible, race-independent M(tau) keeps keys sound. The ledger logs uniforms, counts, and tie handling; privacy follows by post-processing. Experiments on synthetic graphs and a small real pipeline show tight stopping, deterministic replay, and low overhead.

♻ ☆ MillStone: How Open-Minded Are LLMs?

Harold Triedman, Vitaly Shmatikov

Large language models equipped with Web search, information retrieval tools, and other agentic capabilities are beginning to supplant traditional search engines. As users start to rely on LLMs for information on many topics, including controversial and debatable issues, it is important to understand how the stances and opinions expressed in LLM outputs are influenced by the documents they use as their information sources. In this paper, we present MillStone, the first benchmark that aims to systematically measure the effect of external arguments on the stances that LLMs take on controversial issues (not all of them political). We apply MillStone to nine leading LLMs and measure how ``open-minded'' they are to arguments supporting opposite sides of these issues, whether different LLMs agree with each other, which arguments LLMs find most persuasive, and whether these arguments are the same for different LLMs. In general, we find that LLMs are open-minded on most issues. An authoritative source of information can easily sway an LLM's stance, highlighting the importance of source selection and the risk that LLM-based information retrieval and search systems can be manipulated.

comment: 19 pages, 7 tables, 7 figures

♻ ☆ Pimba: A Processing-in-Memory Acceleration for Post-Transformer Large Language Model Serving

Wonung Kim, Yubin Lee, Yoonsung Kim, Jinwoo Hwang, Seongryong Oh, Jiyong Jung, Aziz Huseynov, Woong Gyu Park, Chang Hyun Park, Divya Mahajan, Jongse Park

Transformers are the driving force behind today's Large Language Models (LLMs), serving as the foundation for their performance and versatility. Yet, their compute and memory costs grow with sequence length, posing scalability challenges for long-context inferencing. In response, the algorithm community is exploring alternative architectures, such as state space models (SSMs), linear attention, and recurrent neural networks (RNNs), which we refer to as post-transformers. This shift presents a key challenge: building a serving system that efficiently supports both transformer and post-transformer LLMs within a unified framework. To address this challenge, we analyze the performance characteristics of transformer and post-transformer LLMs. Despite their algorithmic differences, both are fundamentally limited by memory bandwidth under batched inference due to attention in transformers and state updates in post-transformers. Further analyses suggest two additional insights: (1) state update operations, unlike attention, incur high hardware cost, making per-bank PIM acceleration inefficient, and (2) different low-precision arithmetic methods offer varying accuracy-area tradeoffs, while we identify Microsoft's MX as the Pareto-optimal choice. Building on these insights, we design Pimba as an array of State-update Processing Units (SPUs), each shared between two banks to enable interleaved access to PIM. Each SPU includes a State-update Processing Engine (SPE) that comprises element-wise multipliers and adders using MX-based quantized arithmetic, enabling efficient execution of state update and attention operations. Our evaluation shows that, compared to LLM-optimized GPU and GPU+PIM systems, Pimba achieves up to 4.1x and 2.1x higher token generation throughput, respectively.

♻ ☆ EB-gMCR: Energy-Based Generative Modeling for Signal Unmixing and Multivariate Curve Resolution

Yu-Tang Chang, Shih-Fang Chen

Signal unmixing analysis decomposes data into basic patterns and is widely applied in chemical and biological research. Multivariate curve resolution (MCR), a branch of signal unmixing, separates mixed signals into components (base patterns) and their concentrations (intensity), playing a key role in understanding composition. Classical MCR is typically framed as matrix factorization (MF) and requires a user-specified number of components, usually unknown in real data. Once data or component number increases, the scalability of these MCR approaches face significant challenges. This study reformulates MCR as a data generative process (gMCR), and introduces an Energy-Based solver, EB-gMCR, that automatically discovers the smallest component set and their concentrations for reconstructing the mixed signals faithfully. On synthetic benchmarks with up to 256 components, EB-gMCR attains high reconstruction fidelity and recovers the component count within 5% at 20dB noise and near-exact at 30dB. On two public spectral datasets, it identifies the correct component count and improves component separation over MF-based MCR approaches (NMF variants, ICA, MCR-ALS). EB-gMCR is a general solver for fixed-pattern signal unmixing (components remain invariant across mixtures). Domain priors (non-negativity, nonlinear mixing) enter as plug-in modules, enabling adaptation to new instruments or domains without altering the core selection learning step. The source code is available at https://github.com/b05611038/ebgmcr_solver.

comment: 10 pages, 3 figures, 2 tables

♻ ☆ Understanding Boolean Function Learnability on Deep Neural Networks: PAC Learning Meets Neurosymbolic Models

Marcio Nicolau, Anderson R. Tavares, Zhiwei Zhang, Pedro Avelar, João M. Flach, Luis C. Lamb, Moshe Y. Vardi

Computational learning theory states that many classes of boolean formulas are learnable in polynomial time. This paper addresses the understudied subject of how, in practice, such formulas can be learned by deep neural networks. Specifically, we analyze boolean formulas associated with model-sampling benchmarks, combinatorial optimization problems, and random 3-CNFs with varying degrees of constrainedness. Our experiments indicate that: (i) neural learning generalizes better than pure rule-based systems and pure symbolic approach; (ii) relatively small and shallow neural networks are very good approximators of formulas associated with combinatorial optimization problems; (iii) smaller formulas seem harder to learn, possibly due to the fewer positive (satisfying) examples available; and (iv) interestingly, underconstrained 3-CNF formulas are more challenging to learn than overconstrained ones. Such findings pave the way for a better understanding, construction, and use of interpretable neurosymbolic AI methods.

comment: Version accepted for NeSy 2025

♻ ☆ Empowering Time Series Analysis with Foundation Models: A Comprehensive Survey

Jiexia Ye, Yongzi Yu, Weiqi Zhang, Le Wang, Jia Li, Fugee Tsung

Time series data are ubiquitous across diverse real-world applications, making time series analysis critically important. Traditional approaches are largely task-specific, offering limited functionality and poor transferability. In recent years, foundation models have revolutionized NLP and CV with their remarkable cross-task transferability, zero-/few-shot learning capabilities, and multimodal integration capacity. This success has motivated increasing efforts to explore foundation models for addressing time series modeling challenges. Although some tutorials and surveys were published in the early stages of this field, the rapid pace of recent developments necessitates a more comprehensive and in-depth synthesis to cover the latest advances. Our survey aims to fill this gap by introducing a modality-aware, challenge-oriented perspective, which reveals how foundation models pre-trained on different modalities face distinct hurdles when adapted to time series tasks. Building on this perspective, we propose a taxonomy of existing works organized by pre-training modality (time series, language, and vision), analyze modality-specific challenges and categorize corresponding solutions, discussing their advantages and limitations. Beyond this, we review real-world applications to illustrate domain-specific advancements, provide open-source codes, and conclude with potential future research directions in this rapidly evolving field.

comment: 10 figures, 5 tables, 20 pages

♻ ☆ An Adaptive Tensor-Train Decomposition Approach for Efficient Deep Neural Network Compression

Shiyi Luo, Mingshuo Liu, Yifeng Yu, Shangping Ren, Yu Bai

In the field of model compression, choosing an appropriate rank for tensor decomposition is pivotal for balancing model compression rate and efficiency. However, this selection, whether done manually or through optimization-based automatic methods, often increases computational complexity. Manual rank selection lacks efficiency and scalability, often requiring extensive trial-and-error, while optimization-based automatic methods significantly increase the computational burden. To address this, we introduce a novel, automatic, and budget-aware rank selection method for efficient model compression, which employs Layer-Wise Imprinting Quantitation (LWIQ). LWIQ quantifies each layer's significance within a neural network by integrating a proxy classifier. This classifier assesses the layer's impact on overall model performance, allowing for a more informed adjustment of tensor rank. Furthermore, our approach includes a scaling factor to cater to varying computational budget constraints. This budget awareness eliminates the need for repetitive rank recalculations for different budget scenarios. Experimental results on the CIFAR-10 dataset show that our LWIQ improved by 63.2% in rank search efficiency, and the accuracy only dropped by 0.86% with 3.2x less model size on the ResNet-56 model as compared to the state-of-the-art proxy-based automatic tensor rank selection method.

comment: 11 pages, 6 figures

♻ ☆ EMOE: A Framework for Out-of-distribution Uncertainty Based Rejection via Model-Agnostic Expansive Matching of Experts

Yunni Qu, James Wellnitz, Dzung Dinh, Bhargav Vaduri, Alexander Tropsha, Junier Oliva

Expansive Matching of Experts (EMOE) is a novel framework that utilizes support-expanding, extrapolatory pseudo-labeling to improve prediction and uncertainty based rejection on out-of-distribution(OOD) points. EMOE utilizes a diverse set of multiple base experts as pseudo-labelers on the augmented data to improve OOD performance through multiple MLP heads (one per expert) with shared embedding train with a novel per-head matching loss. Unlike prior methods that rely on modality-specific augmentations or assume access to OOD data, EMOE introduces extrapolatory pseudo-labeling on latent-space augmentations, enabling robust OOD generalization with any real-valued vector data. In contrast to prior modality agnostic methods with neural backbones, EMOE is model-agnostic, working effectively with methods from simple tree-based models to complex OOD generalization models. We demonstrate that EMOE achieves superior performance compared to state-of-the-art method on diverse datasets in single-source domain generalization setting.

☆ Evaluation of Objective Image Quality Metrics for High-Fidelity Image Compression

Shima Mohammadi, Mohsen Jenadeleh, Jon Sneyers, Dietmar Saupe, João Ascenso

Nowadays, image compression solutions are increasingly designed to operate within high-fidelity quality ranges, where preserving even the most subtle details of the original image is essential. In this context, the ability to detect and quantify subtle compression artifacts becomes critically important, as even slight degradations can impact perceptual quality in professional or quality sensitive applications, such as digital archiving, professional editing and web delivery. However, the performance of current objective image quality assessment metrics in this range has not been thoroughly investigated. In particular, it is not well understood how reliably these metrics estimate distortions at or below the threshold of Just Noticeable Difference (JND). This study directly addresses this issue by proposing evaluation methodologies for assessing the performance of objective quality metrics and performing a comprehensive evaluation using the JPEG AIC-3 dataset which is designed for high-fidelity image compression. Beyond conventional criteria, the study introduces Z-RMSE to incorporate subjective score uncertainty and applies novel statistical tests to assess significant differences between metrics. The analysis spans the full JPEG AIC-3 range and its high- and medium-fidelity subsets, examines the impact of cropping in subjective tests, and a public dataset with benchmarks and evaluation tools is released to support further research.

comment: 19 pages, 8 figures, Submitted to IEEE Access

☆ Winds Through Time: Interactive Data Visualization and Physicalization for Paleoclimate Communication

David Hunter, Pablo Botin, Emily Snode-Brenneman, Amy Stevermer, Becca Hatheway, Dillon Amaya, Eddie Goldstein, Wayne A Seltzer, Mark D Gross, Kris Karnauskas, Daniel Leithinger, Ellen Yi-Luen Do

We describe a multidisciplinary collaboration to iteratively design an interactive exhibit for a public science center on paleoclimate, the study of past climates. We created a data physicalisation of mountains and ice sheets that can be tangibly manipulated by visitors to interact with a wind simulation visualisation that demonstrates how the climate of North America differed dramatically between now and the peak of the last ice age. We detail the system for interaction and visualisation plus design choices to appeal to an audience that ranges from children to scientists and responds to site requirements.

☆ Benchmarking and Improving LVLMs on Event Extraction from Multimedia Documents

Fuyu Xing, Zimu Wang, Wei Wang, Haiyang Zhang

The proliferation of multimedia content necessitates the development of effective Multimedia Event Extraction (M2E2) systems. Though Large Vision-Language Models (LVLMs) have shown strong cross-modal capabilities, their utility in the M2E2 task remains underexplored. In this paper, we present the first systematic evaluation of representative LVLMs, including DeepSeek-VL2 and the Qwen-VL series, on the M2E2 dataset. Our evaluations cover text-only, image-only, and cross-media subtasks, assessed under both few-shot prompting and fine-tuning settings. Our key findings highlight the following valuable insights: (1) Few-shot LVLMs perform notably better on visual tasks but struggle significantly with textual tasks; (2) Fine-tuning LVLMs with LoRA substantially enhances model performance; and (3) LVLMs exhibit strong synergy when combining modalities, achieving superior performance in cross-modal settings. We further provide a detailed error analysis to reveal persistent challenges in areas such as semantic precision, localization, and cross-modal grounding, which remain critical obstacles for advancing M2E2 capabilities.

comment: Accepted at INLG 2025. Camera-ready version

♻ ☆ Palmprint De-Identification Using Diffusion Model for High-Quality and Diverse Synthesis

Licheng Yan, Bob Zhang, Andrew Beng Jin Teoh, Lu Leng, Shuyi Li, Yuqi Wang, Ziyuan Yang

Palmprint recognition techniques have advanced significantly in recent years, enabling reliable recognition even when palmprints are captured in uncontrolled or challenging environments. However, this strength also introduces new risks, as publicly available palmprint images can be misused by adversaries for malicious activities. Despite this growing concern, research on methods to obscure or anonymize palmprints remains largely unexplored. Thus, it is essential to develop a palmprint de-identification technique capable of removing identity-revealing features while retaining the image's utility and preserving non-sensitive information. In this paper, we propose a training-free framework that utilizes pre-trained diffusion models to generate diverse, high-quality palmprint images that conceal identity features for de-identification purposes. To ensure greater stability and controllability in the synthesis process, we incorporate a semantic-guided embedding fusion alongside a prior interpolation mechanism. We further propose the de-identification ratio, a novel metric for intuitive de-identification assessment. Extensive experiments across multiple palmprint datasets and recognition methods demonstrate that our method effectively conceals identity-related traits with significant diversity across de-identified samples. The de-identified samples preserve high visual fidelity and maintain excellent usability, achieving a balance between de-identification and retaining non-identity information.

☆ Learning Discrete Bayesian Networks with Hierarchical Dirichlet Shrinkage

Alexander Dombowsky, David B. Dunson

Discrete Bayesian networks (DBNs) provide a broadly useful framework for modeling dependence structures in multivariate categorical data. There is a vast literature on methods for inferring conditional probabilities and graphical structure in DBNs, but data sparsity and parametric assumptions are major practical issues. In this article, we detail a comprehensive Bayesian framework for learning DBNs. First, we propose a hierarchical prior for the conditional probabilities that enables complicated interactions between parent variables and stability in sparse regimes. We give a novel Markov chain Monte Carlo (MCMC) algorithm utilizing parallel Langevin proposals to generate exact posterior samples, avoiding the pitfalls of variational approximations. Moreover, we verify that the full conditional distribution of the concentration parameters is log-concave under mild conditions, facilitating efficient sampling. We then propose two methods for learning network structures, including parent sets, Markov blankets, and DAGs, from categorical data. The first cycles through individual edges each MCMC iteration, whereas the second updates the entire structure as a single step. We evaluate the accuracy, power, and MCMC performance of our methods on several simulation studies. Finally, we apply our methodology to uncover prognostic network structure from primary breast cancer samples.

☆ Single-stream Policy Optimization

Zhongwen Xu, Zihan Ding

We revisit policy-gradient optimization for Large Language Models (LLMs) from a single-stream perspective. Prevailing group-based methods like GRPO reduce variance with on-the-fly baselines but suffer from critical flaws: frequent degenerate groups erase learning signals, and synchronization barriers hinder scalability. We introduce Single-stream Policy Optimization (SPO), which eliminates these issues by design. SPO replaces per-group baselines with a persistent, KL-adaptive value tracker and normalizes advantages globally across the batch, providing a stable, low-variance learning signal for every sample. Being group-free, SPO enables higher throughput and scales effectively in long-horizon or tool-integrated settings where generation times vary. Furthermore, the persistent value tracker naturally enables an adaptive curriculum via prioritized sampling. Experiments using Qwen3-8B show that SPO converges more smoothly and attains higher accuracy than GRPO, while eliminating computation wasted on degenerate groups. Ablation studies confirm that SPO's gains stem from its principled approach to baseline estimation and advantage normalization, offering a more robust and efficient path for LLM reasoning. Across five hard math benchmarks with Qwen3 8B, SPO improves the average maj@32 by +3.4 percentage points (pp) over GRPO, driven by substantial absolute point gains on challenging datasets, including +7.3 pp on BRUMO 25, +4.4 pp on AIME 25, +3.3 pp on HMMT 25, and achieves consistent relative gain in pass@$k$ across the evaluated $k$ values. SPO's success challenges the prevailing trend of adding incidental complexity to RL algorithms, highlighting a path where fundamental principles, not architectural workarounds, drive the next wave of progress in LLM reasoning.

☆ SURGIN: SURrogate-guided Generative INversion for subsurface multiphase flow with quantified uncertainty

Zhao Feng, Bicheng Yan, Luanxiao Zhao, Xianda Shen, Renyu Zhao, Wenhao Wang, Fengshou Zhang

We present a direct inverse modeling method named SURGIN, a SURrogate-guided Generative INversion framework tailed for subsurface multiphase flow data assimilation. Unlike existing inversion methods that require adaptation for each new observational configuration, SURGIN features a zero-shot conditional generation capability, enabling real-time assimilation of unseen monitoring data without task-specific retraining. Specifically, SURGIN synergistically integrates a U-Net enhanced Fourier Neural Operator (U-FNO) surrogate with a score-based generative model (SGM), framing the conditional generation as a surrogate prediction-guidance process in a Bayesian perspective. Instead of directly learning the conditional generation of geological parameters, an unconditional SGM is first pretrained in a self-supervised manner to capture the geological prior, after which posterior sampling is performed by leveraging a differentiable U-FNO surrogate to enable efficient forward evaluations conditioned on unseen observations. Extensive numerical experiments demonstrate SURGIN's capability to decently infer heterogeneous geological fields and predict spatiotemporal flow dynamics with quantified uncertainty across diverse measurement settings. By unifying generative learning with surrogate-guided Bayesian inference, SURGIN establishes a new paradigm for inverse modeling and uncertainty quantification in parametric functional spaces.

☆ Optimal Conformal Prediction, E-values, Fuzzy Prediction Sets and Subsequent Decisions

Nick W. Koning, Sam van Meer

We make three contributions to conformal prediction. First, we propose fuzzy conformal confidence sets that offer a degree of exclusion, generalizing beyond the binary inclusion/exclusion offered by classical confidence sets. We connect fuzzy confidence sets to e-values to show this degree of exclusion is equivalent to an exclusion at different confidence levels, capturing precisely what e-values bring to conformal prediction. We show that a fuzzy confidence set is a predictive distribution with a more appropriate error guarantee. Second, we derive optimal conformal confidence sets by interpreting the minimization of the expected measure of the confidence set as an optimal testing problem against a particular alternative. We use this to characterize exactly in what sense traditional conformal prediction is optimal. Third, we generalize the inheritance of guarantees by subsequent minimax decisions from confidence sets to fuzzy confidence sets. All our results generalize beyond the exchangeable conformal setting to prediction sets for arbitrary models. In particular, we find that any valid test (e-value) for a hypothesis automatically defines a (fuzzy) prediction confidence set.

☆ Causal Discovery via Quantile Partial Effect

Yikang Chen, Xingzhe Sun, Dehui Du

Quantile Partial Effect (QPE) is a statistic associated with conditional quantile regression, measuring the effect of covariates at different levels. Our theory demonstrates that when the QPE of cause on effect is assumed to lie in a finite linear span, cause and effect are identifiable from their observational distribution. This generalizes previous identifiability results based on Functional Causal Models (FCMs) with additive, heteroscedastic noise, etc. Meanwhile, since QPE resides entirely at the observational level, this parametric assumption does not require considering mechanisms, noise, or even the Markov assumption, but rather directly utilizes the asymmetry of shape characteristics in the observational distribution. By performing basis function tests on the estimated QPE, causal directions can be distinguished, which is empirically shown to be effective in experiments on a large number of bivariate causal discovery datasets. For multivariate causal discovery, leveraging the close connection between QPE and score functions, we find that Fisher Information is sufficient as a statistical measure to determine causal order when assumptions are made about the second moment of QPE. We validate the feasibility of using Fisher Information to identify causal order on multiple synthetic and real-world multivariate causal discovery datasets.

comment: 29 pages, 6 figures

☆ Reversible Deep Equilibrium Models

Sam McCallum, Kamran Arora, James Foster

Deep Equilibrium Models (DEQs) are an interesting class of implicit model where the model output is implicitly defined as the fixed point of a learned function. These models have been shown to outperform explicit (fixed-depth) models in large-scale tasks by trading many deep layers for a single layer that is iterated many times. However, gradient calculation through DEQs is approximate. This often leads to unstable training dynamics and requires regularisation or many function evaluations to fix. Here, we introduce Reversible Deep Equilibrium Models (RevDEQs) that allow for exact gradient calculation, no regularisation and far fewer function evaluations than DEQs. We show that RevDEQs achieve state-of-the-art performance on language modelling and image classification tasks against comparable implicit and explicit models.

☆ Gaussian Mixture Model with unknown diagonal covariances via continuous sparse regularization

Romane Giard, Yohann de Castro, Clément Marteau

This paper addresses the statistical estimation of Gaussian Mixture Models (GMMs) with unknown diagonal covariances from independent and identically distributed samples. We employ the Beurling-LASSO (BLASSO), a convex optimization framework that promotes sparsity in the space of measures, to simultaneously estimate the number of components and their parameters. Our main contribution extends the BLASSO methodology to multivariate GMMs with component-specific unknown diagonal covariance matrices-a significantly more flexible setting than previous approaches requiring known and identical covariances. We establish non-asymptotic recovery guarantees with nearly parametric convergence rates for component means, diagonal covariances, and weights, as well as for density prediction. A key theoretical contribution is the identification of an explicit separation condition on mixture components that enables the construction of non-degenerate dual certificates-essential tools for establishing statistical guarantees for the BLASSO. Our analysis leverages the Fisher-Rao geometry of the statistical model and introduces a novel semi-distance adapted to our framework, providing new insights into the interplay between component separation, parameter space geometry, and achievable statistical recovery.

☆ Modeling nonstationary spatial processes with normalizing flows

Pratik Nag, Andrew Zammit-Mangion, Ying Sun

Nonstationary spatial processes can often be represented as stationary processes on a warped spatial domain. Selecting an appropriate spatial warping function for a given application is often difficult and, as a result of this, warping methods have largely been limited to two-dimensional spatial domains. In this paper, we introduce a novel approach to modeling nonstationary, anisotropic spatial processes using neural autoregressive flows (NAFs), a class of invertible mappings capable of generating complex, high-dimensional warpings. Through simulation studies we demonstrate that a NAF-based model has greater representational capacity than other commonly used spatial process models. We apply our proposed modeling framework to a subset of the 3D Argo Floats dataset, highlighting the utility of our framework in real-world applications.

☆ Fast reconstruction of degenerate populations of conductance-based neuron models from spike times

Julien Brandoit, Damien Ernst, Guillaume Drion, Arthur Fyon

Neurons communicate through spikes, and spike timing is a crucial part of neuronal processing. Spike times can be recorded experimentally both intracellularly and extracellularly, and are the main output of state-of-the-art neural probes. On the other hand, neuronal activity is controlled at the molecular level by the currents generated by many different transmembrane proteins called ion channels. Connecting spike timing to ion channel composition remains an arduous task to date. To address this challenge, we developed a method that combines deep learning with a theoretical tool called Dynamic Input Conductances (DICs), which reduce the complexity of ion channel interactions into three interpretable components describing how neurons spike. Our approach uses deep learning to infer DICs directly from spike times and then generates populations of "twin" neuron models that replicate the observed activity while capturing natural variability in membrane channel composition. The method is fast, accurate, and works using only spike recordings. We also provide open-source software with a graphical interface, making it accessible to researchers without programming expertise.

☆ Power-Dominance in Estimation Theory: A Third Pathological Axis

Sri Satish Krishna Chaitanya Bulusu, Mikko Sillanpää

This paper introduces a novel framework for estimation theory by introducing a second-order diagnostic for estimator design. While classical analysis focuses on the bias-variance trade-off, we present a more foundational constraint. This result is model-agnostic, domain-agnostic, and is valid for both parametric and non-parametric problems, Bayesian and frequentist frameworks. We propose to classify the estimators into three primary power regimes. We theoretically establish that any estimator operating in the `power-dominant regime' incurs an unavoidable mean-squared error penalty, making it structurally prone to sub-optimal performance. We propose a `safe-zone law' and make this diagnostic intuitive through two safe-zone maps. One map is a geometric visualization analogous to a receiver operating characteristic curve for estimators, and the other map shows that the safe-zone corresponds to a bounded optimization problem, while the forbidden `power-dominant zone' represents an unbounded optimization landscape. This framework reframes estimator design as a path optimization problem, providing new theoretical underpinnings for regularization and inspiring novel design philosophies.

comment: 5 pages, 1 figure

☆ PBPK-iPINNs : Inverse Physics-Informed Neural Networks for Physiologically Based Pharmacokinetic Brain Models

Charuka D. Wickramasinghe, Krishanthi C. Weerasinghe, Pradeep K. Ranaweera

Physics-Informed Neural Networks (PINNs) leverage machine learning with differential equations to solve direct and inverse problems, ensuring predictions follow physical laws. Physiologically based pharmacokinetic (PBPK) modeling advances beyond classical compartmental approaches by using a mechanistic, physiology focused framework. A PBPK model is based on a system of ODEs, with each equation representing the mass balance of a drug in a compartment, such as an organ or tissue. These ODEs include parameters that reflect physiological, biochemical, and drug-specific characteristics to simulate how the drug moves through the body. In this paper, we introduce PBPK-iPINN, a method to estimate drug-specific or patient-specific parameters and drug concentration profiles in PBPK brain compartment models using inverse PINNs. We demonstrate that, for the inverse problem to converge to the correct solution, the loss function components (data loss, initial conditions loss, and residual loss) must be appropriately weighted, and parameters (including number of layers, number of neurons, activation functions, learning rate, optimizer, and collocation points) must be carefully tuned. The performance of the PBPK-iPINN approach is then compared with established traditional numerical and statistical methods.

comment: 24 pages, 11 figures

☆ Selective Risk Certification for LLM Outputs via Information-Lift Statistics: PAC-Bayes, Robustness, and Skeleton Design

Sanjeda Akter, Ibne Farabi Shihab, Anuj Sharma

Large language models often produce plausible but incorrect outputs. Existing heuristics such as HallBayes lack formal guarantees. We develop the first comprehensive theory of \emph{information-lift certificates} under selective classification. Our contributions are: (i) a PAC-Bayes \emph{sub-gamma} analysis extending beyond standard Bernstein bounds; (ii) explicit skeleton sensitivity theorems quantifying robustness to misspecification; (iii) failure-mode guarantees under assumption violations; and (iv) a principled variational method for skeleton construction. Across six datasets and multiple model families, we validate assumptions empirically, reduce abstention by 12--15\% at the same risk, and maintain runtime overhead below 20\% (further reduced via batching).

♻ ☆ Learning from a Biased Sample

Roshni Sahoo, Lihua Lei, Stefan Wager

The empirical risk minimization approach to data-driven decision making requires access to training data drawn under the same conditions as those that will be faced when the decision rule is deployed. However, in a number of settings, we may be concerned that our training sample is biased in the sense that some groups (characterized by either observable or unobservable attributes) may be under- or over-represented relative to the general population; and in this setting empirical risk minimization over the training set may fail to yield rules that perform well at deployment. We propose a model of sampling bias called conditional $\Gamma$-biased sampling, where observed covariates can affect the probability of sample selection arbitrarily much but the amount of unexplained variation in the probability of sample selection is bounded by a constant factor. Applying the distributionally robust optimization framework, we propose a method for learning a decision rule that minimizes the worst-case risk incurred under a family of test distributions that can generate the training distribution under $\Gamma$-biased sampling. We apply a result of Rockafellar and Uryasev to show that this problem is equivalent to an augmented convex risk minimization problem. We give statistical guarantees for learning a model that is robust to sampling bias via the method of sieves, and propose a deep learning algorithm whose loss function captures our robust learning target. We empirically validate our proposed method in a case study on prediction of mental health scores from health survey data and a case study on ICU length of stay prediction.

♻ ☆ A Stable Measure for Conditional Periodicity of Time Series using Persistent Homology

Bala Krishnamoorthy, Elizabeth P. Thompson

Given a pair of time series, we study how the periodicity of one influences the periodicity of the other. There are several known methods to measure the similarity between a pair of time series, but we have yet to find any measures with theoretical stability results. Persistence homology has been utilized to construct a scoring function with theoretical guarantees of stability that quantifies the periodicity of a single univariate time series f1, denoted score(f1). Building on this concept, we propose a conditional periodicity score that quantifies the periodicity similarity of two univariate time series, denoted score(f1|f2), and derive theoretical stability results for the same. We prove stability of score(f1|f2) under orthogonal projection of the time series embeddings onto their first K principal components. We show that the change in our score is bounded by a function of the eigenvalues corresponding to the remaining (unused) N-K principal components and hence is small when the first K principal components capture most of the variation in the time series embeddings. We derive a lower bound on the embedding dimension to use in our pipeline which guarantees that any two such embeddings produce scores that are linearly within epsilon of each other. We present a procedure for computing conditional periodicity scores and implement it on several types of synthetic signals. We experimentally compare our similarity measure to the most-similar statistical measure of percent determinism (%DET) and show greater stability of score(f1|f2). We also compare both measures on several pairs of real time series describing monthly proportions of incoming calls to a police agency and highlight the decreased stability of %DET on the same.

♻ ☆ Any-Step Density Ratio Estimation via Interval-Annealed Secant Alignment

Wei Chen, Shigui Li, Jiacheng Li, Jian Xu, Zhiqi Lin, Junmei Yang, Delu Zeng, John Paisley, Qibin Zhao

Estimating density ratios is a fundamental problem in machine learning, but existing methods often trade off accuracy for efficiency. We propose \textit{Interval-annealed Secant Alignment Density Ratio Estimation (ISA-DRE)}, a framework that enables accurate, any-step estimation without numerical integration. Instead of modeling infinitesimal tangents as in prior methods, ISA-DRE learns a global secant function, defined as the expectation of all tangents over an interval, with provably lower variance, making it more suitable for neural approximation. This is made possible by the \emph{Secant Alignment Identity}, a self-consistency condition that formally connects the secant with its underlying tangent representations. To mitigate instability during early training, we introduce \emph{Contraction Interval Annealing}, a curriculum strategy that gradually expands the alignment interval during training. This process induces a contraction mapping, which improves convergence and training stability. Empirically, ISA-DRE achieves competitive accuracy with significantly fewer function evaluations compared to prior methods, resulting in much faster inference and making it well suited for real-time and interactive applications.

♻ ☆ Convex Regularization and Convergence of Policy Gradient Flows under Safety Constraints

Pekka Malo, Lauri Viitasaari, Antti Suominen, Eeva Vilkkumaa, Olli Tahvonen

This paper examines reinforcement learning (RL) in infinite-horizon decision processes with almost-sure safety constraints, crucial for applications like autonomous systems, finance, and resource management. We propose a doubly-regularized RL framework combining reward and parameter regularization to address safety constraints in continuous state-action spaces. The problem is formulated as a convex regularized objective with parametrized policies in the mean-field regime. Leveraging mean-field theory and Wasserstein gradient flows, policies are modeled on an infinite-dimensional statistical manifold, with updates governed by parameter distribution gradient flows. Key contributions include solvability conditions for safety-constrained problems, smooth bounded approximations for gradient flows, and exponential convergence guarantees under sufficient regularization. General regularization conditions, including entropy regularization, support practical particle method implementations. This framework provides robust theoretical insights and guarantees for safe RL in complex, high-dimensional settings.

comment: 29 pages

♻ ☆ Context-Aware Membership Inference Attacks against Pre-trained Large Language Models

Hongyan Chang, Ali Shahin Shamsabadi, Kleomenis Katevas, Hamed Haddadi, Reza Shokri

Membership Inference Attacks (MIAs) on pre-trained Large Language Models (LLMs) aim at determining if a data point was part of the model's training set. Prior MIAs that are built for classification models fail at LLMs, due to ignoring the generative nature of LLMs across token sequences. In this paper, we present a novel attack on pre-trained LLMs that adapts MIA statistical tests to the perplexity dynamics of subsequences within a data point. Our method significantly outperforms prior approaches, revealing context-dependent memorization patterns in pre-trained LLMs.

♻ ☆ Multi-task and few-shot learning in virtual flow metering

Kristian Løvland, Bjarne Grimstad, Lars S. Imsland

Recent literature has explored various ways to improve soft sensors by utilizing learning algorithms with transferability. A performance gain is generally attained when knowledge is transferred among strongly related soft sensor learning tasks. One setting where it is reasonable to expect strongly related tasks, is when learning soft sensors for separate process units that are of the same type. Applying methods that exploit transferability in this setting leads to what we call multi-unit soft sensing. This paper formulates a probabilistic, hierarchical model for multi-unit soft sensing. The model is implemented using a deep neural network. The proposed learning method is studied empirically on a large-scale industrial case by developing virtual flow meters (a type of soft sensor) for 80 petroleum wells. We investigate how the model generalizes with the number of wells/units. We demonstrate that multi-unit models learned from data from many wells permit few-shot learning of virtual flow meters for new wells. Surprisingly, regarding the difficulty of the tasks, few-shot learning on 1-3 data points often leads to high performance on new wells.

comment: 17 pages, 12 figures. Updates consist of extended dataset decriptions and a study on the role of context parameter dimension

♻ ☆ Understanding Generalization in Physics Informed Models through Affine Variety Dimensions

Takeshi Koshizuka, Issei Sato

Physics-informed machine learning is gaining significant traction for enhancing statistical performance and sample efficiency through the integration of physical knowledge. However, current theoretical analyses often presume complete prior knowledge in non-hybrid settings, overlooking the crucial integration of observational data, and are frequently limited to linear systems, unlike the prevalent nonlinear nature of many real-world applications. To address these limitations, we introduce a unified residual form that unifies collocation and variational methods, enabling the incorporation of incomplete and complex physical constraints in hybrid learning settings. Within this formulation, we establish that the generalization performance of physics-informed regression in such hybrid settings is governed by the dimension of the affine variety associated with the physical constraint, rather than by the number of parameters. This enables a unified analysis that is applicable to both linear and nonlinear equations. We also present a method to approximate this dimension and provide experimental validation of our theoretical findings.

♻ ☆ Minimax optimal transfer learning for high-dimensional additive regression

Seung Hyun Moon

This paper studies high-dimensional additive regression under the transfer learning framework, where one observes samples from a target population together with auxiliary samples from different but potentially related regression models. We first introduce a target-only estimation procedure based on the smooth backfitting estimator with local linear smoothing. In contrast to previous work, we establish general error bounds under sub-Weibull($\alpha$) noise, thereby accommodating heavy-tailed error distributions. In the sub-exponential case ($\alpha=1$), we show that the estimator attains the minimax lower bound under regularity conditions, which requires a substantial departure from existing proof strategies. We then develop a novel two-stage estimation method within a transfer learning framework, and provide theoretical guarantees at both the population and empirical levels. Error bounds are derived for each stage under general tail conditions, and we further demonstrate that the minimax optimal rate is achieved when the auxiliary and target distributions are sufficiently close. All theoretical results are supported by simulation studies and real data analysis.

comment: This is a draft version of the paper. All responsibilities are assigned to the first author

♻ ☆ Finite Neural Networks as Mixtures of Gaussian Processes: From Provable Error Bounds to Prior Selection

Steven Adams, Andrea Patanè, Morteza Lahijanian, Luca Laurenti

Infinitely wide or deep neural networks (NNs) with independent and identically distributed (i.i.d.) parameters have been shown to be equivalent to Gaussian processes. Because of the favorable properties of Gaussian processes, this equivalence is commonly employed to analyze neural networks and has led to various breakthroughs over the years. However, neural networks and Gaussian processes are equivalent only in the limit; in the finite case there are currently no methods available to approximate a trained neural network with a Gaussian model with bounds on the approximation error. In this work, we present an algorithmic framework to approximate a neural network of finite width and depth, and with not necessarily i.i.d. parameters, with a mixture of Gaussian processes with error bounds on the approximation error. In particular, we consider the Wasserstein distance to quantify the closeness between probabilistic models and, by relying on tools from optimal transport and Gaussian processes, we iteratively approximate the output distribution of each layer of the neural network as a mixture of Gaussian processes. Crucially, for any NN and $\epsilon >0$ our approach is able to return a mixture of Gaussian processes that is $\epsilon$-close to the NN at a finite set of input points. Furthermore, we rely on the differentiability of the resulting error bound to show how our approach can be employed to tune the parameters of a NN to mimic the functional behavior of a given Gaussian process, e.g., for prior selection in the context of Bayesian inference. We empirically investigate the effectiveness of our results on both regression and classification problems with various neural network architectures. Our experiments highlight how our results can represent an important step towards understanding neural network predictions and formally quantifying their uncertainty.

♻ ☆ Adversarial Combinatorial Semi-bandits with Graph Feedback ICML 2025

Yuxiao Wen

In combinatorial semi-bandits, a learner repeatedly selects from a combinatorial decision set of arms, receives the realized sum of rewards, and observes the rewards of the individual selected arms as feedback. In this paper, we extend this framework to include \emph{graph feedback}, where the learner observes the rewards of all neighboring arms of the selected arms in a feedback graph $G$. We establish that the optimal regret over a time horizon $T$ scales as $\widetilde{\Theta}(S\sqrt{T}+\sqrt{\alpha ST})$, where $S$ is the size of the combinatorial decisions and $\alpha$ is the independence number of $G$. This result interpolates between the known regrets $\widetilde\Theta(S\sqrt{T})$ under full information (i.e., $G$ is complete) and $\widetilde\Theta(\sqrt{KST})$ under the semi-bandit feedback (i.e., $G$ has only self-loops), where $K$ is the total number of arms. A key technical ingredient is to realize a convexified action using a random decision vector with negative correlations. We also show that online stochastic mirror descent (OSMD) that only realizes convexified actions in expectation is suboptimal. In addition, we describe the problem of \emph{combinatorial semi-bandits with general capacity} and apply our results to derive an improved regret upper bound, which may be of independent interest.

comment: To appear in ICML 2025

♻ ☆ A Particle-Flow Algorithm for Free-Support Wasserstein Barycenters

Kisung You

The Wasserstein barycenter extends the Euclidean mean to the space of probability measures by minimizing the weighted sum of squared 2-Wasserstein distances. We develop a free-support algorithm for computing Wasserstein barycenters that avoids entropic regularization and instead follows the formal Riemannian geometry of Wasserstein space. In our approach, barycenter atoms evolve as particles advected by averaged optimal-transport displacements, with barycentric projections of optimal transport plans used in place of Monge maps when the latter do not exist. This yields a geometry-aware particle-flow update that preserves sharp features of the Wasserstein barycenter while remaining computationally tractable. We establish theoretical guarantees, including consistency of barycentric projections, monotone descent and convergence to stationary points, stability with respect to perturbations of the inputs, and resolution consistency as the number of atoms increases. Empirical studies on averaging probability distributions, Bayesian posterior aggregation, image prototypes and classification, and large-scale clustering demonstrate accuracy and scalability of the proposed particle-flow approach, positioning it as a principled alternative to both linear programming and regularized solvers.

♻ ☆ Understanding Boolean Function Learnability on Deep Neural Networks: PAC Learning Meets Neurosymbolic Models

Marcio Nicolau, Anderson R. Tavares, Zhiwei Zhang, Pedro Avelar, João M. Flach, Luis C. Lamb, Moshe Y. Vardi

Computational learning theory states that many classes of boolean formulas are learnable in polynomial time. This paper addresses the understudied subject of how, in practice, such formulas can be learned by deep neural networks. Specifically, we analyze boolean formulas associated with model-sampling benchmarks, combinatorial optimization problems, and random 3-CNFs with varying degrees of constrainedness. Our experiments indicate that: (i) neural learning generalizes better than pure rule-based systems and pure symbolic approach; (ii) relatively small and shallow neural networks are very good approximators of formulas associated with combinatorial optimization problems; (iii) smaller formulas seem harder to learn, possibly due to the fewer positive (satisfying) examples available; and (iv) interestingly, underconstrained 3-CNF formulas are more challenging to learn than overconstrained ones. Such findings pave the way for a better understanding, construction, and use of interpretable neurosymbolic AI methods.

comment: Version accepted for NeSy 2025

♻ ☆ A Statistical Analysis of Deep Federated Learning for Intrinsically Low-dimensional Data

Saptarshi Chakraborty, Peter L. Bartlett

Despite significant research on the optimization aspects of federated learning, the exploration of generalization error, especially in the realm of heterogeneous federated learning, remains an area that has been insufficiently investigated, primarily limited to developments in the parametric regime. This paper delves into the generalization properties of deep federated regression within a two-stage sampling model. Our findings reveal that the intrinsic dimension, characterized by the entropic dimension, plays a pivotal role in determining the convergence rates for deep learners when appropriately chosen network sizes are employed. Specifically, when the true relationship between the response and explanatory variables is described by a $\beta$-H\"older function and one has access to $n$ independent and identically distributed (i.i.d.) samples from $m$ participating clients, for participating clients, the error rate scales at most as $\Tilde{O}((mn)^{-2\beta/(2\beta + \bar{d}_{2\beta}(\lambda))})$, whereas for non-participating clients, it scales as $\Tilde{O}(\Delta \cdot m^{-2\beta/(2\beta + \bar{d}_{2\beta}(\lambda))} + (mn)^{-2\beta/(2\beta + \bar{d}_{2\beta}(\lambda))})$. Here $\bar{d}_{2\beta}(\lambda)$ denotes the corresponding $2\beta$-entropic dimension of $\lambda$, the marginal distribution of the explanatory variables. The dependence between the two stages of the sampling scheme is characterized by $\Delta$. Consequently, our findings not only explicitly incorporate the ``heterogeneity" of the clients, but also highlight that the convergence rates of errors of deep federated learners are not contingent on the nominal high dimensionality of the data but rather on its intrinsic dimension.

☆ Results of the 2025 Video Browser Showdown

Luca Rossetto, Klaus Schoeffmann, Cathal Gurrin, Jakub Lokoč, Werner Bailer

This report presents the results of the 14th Video Browser Showdown, held at the 2025 International Conference on Multimedia Modeling on the 8th of January 2025 in Nara, Japan.

☆ MusicSwarm: Biologically Inspired Intelligence for Music Composition

Markus J. Buehler

We show that coherent, long-form musical composition can emerge from a decentralized swarm of identical, frozen foundation models that coordinate via stigmergic, peer-to-peer signals, without any weight updates. We compare a centralized multi-agent system with a global critic to a fully decentralized swarm in which bar-wise agents sense and deposit harmonic, rhythmic, and structural cues, adapt short-term memory, and reach consensus. Across symbolic, audio, and graph-theoretic analyses, the swarm yields superior quality while delivering greater diversity and structural variety and leads across creativity metrics. The dynamics contract toward a stable configuration of complementary roles, and self-similarity networks reveal a small-world architecture with efficient long-range connectivity and specialized bridging motifs, clarifying how local novelties consolidate into global musical form. By shifting specialization from parameter updates to interaction rules, shared memory, and dynamic consensus, MusicSwarm provides a compute- and data-efficient route to long-horizon creative structure that is immediately transferable beyond music to collaborative writing, design, and scientific discovery.

☆ Nagare Media Ingest: A System for Multimedia Ingest Workflows

Matthias Neugebauer

Ingesting multimedia data is usually the first step of multimedia workflows. For this purpose, various streaming protocols have been proposed for live and file-based content. For instance, SRT, RIST, DASH-IF Live Media Ingest Protocol and MOQT have been introduced in recent years. At the same time, the number of use cases has only proliferated by the move to cloud- and edge-computing environments. Multimedia systems now have to handle this complexity in order to stay relevant for today's workflows. This technical report discusses implementation details of nagare media ingest, an open source system for ingesting multimedia data into multimedia workflows. In contrast to existing solutions, nagare media ingest splits up the responsibilities of the ingest process. Users configure multiple concurrently running components that work together to implement a particular ingest workflow. As such, the design of nagare media ingest allows for great flexibility as components can be selected to fit the desired use case.

☆ Sphere-GAN: a GAN-based Approach for Saliency Estimation in 360° Videos

Mahmoud Z. A. Wahba, Sara Baldoni, Federica Battisti

The recent success of immersive applications is pushing the research community to define new approaches to process 360{\deg} images and videos and optimize their transmission. Among these, saliency estimation provides a powerful tool that can be used to identify visually relevant areas and, consequently, adapt processing algorithms. Although saliency estimation has been widely investigated for 2D content, very few algorithms have been proposed for 360{\deg} saliency estimation. Towards this goal, we introduce Sphere-GAN, a saliency detection model for 360{\deg} videos that leverages a Generative Adversarial Network with spherical convolutions. Extensive experiments were conducted using a public 360{\deg} video saliency dataset, and the results demonstrate that Sphere-GAN outperforms state-of-the-art models in accurately predicting saliency maps.

☆ EyeNexus: Adaptive Gaze-Driven Quality and Bitrate Streaming for Seamless VR Cloud Gaming Experiences

Ze Wu, Ahmad Alhilal, Yuk Hang Tsui, Matti Siekkinen, Pan Hui

Virtual Reality (VR) cloud gaming systems render the 3D graphics on cloud servers for playing graphically demanding games on VR headsets. Delivering high-resolution game scenes is challenging due to variation in network performance. By leveraging the non-uniform human vision perception, foveated rendering and encoding have proven effective for optimized streaming in constrained networks. SoTA foveation methods either do not incorporate real-time gaze data or are unable to handle variations in network conditions, resulting in a suboptimal user experience. We introduce EyeNexus, a pioneering system that combines real-time gaze-driven spatial compression (FSC) with gaze-driven video encoding (FVE), transforming the gaze point for precise alignment and foveation. We propose a novel foveation model that dynamically adjusts the foveation region based on real-time bandwidth and gaze data. The model simplifies network-aware quality assignment in FVE, ensuring smooth and imperceptible quality gradients. We evaluate EyeNexus using objective and subjective measures with different network conditions and games. EyeNexus reduces latency by up to 70.9% and improves perceptual visual quality by up to 24.6%. Our IRB-approved user study shows that EyeNexus achieves the highest playability and visual quality, with improvements of up to 48%, while eliminating motion sickness.

♻ ☆ InstructHumans: Editing Animated 3D Human Textures with Instructions

Jiayin Zhu, Linlin Yang, Angela Yao

We present InstructHumans, a novel framework for instruction-driven {animatable} 3D human texture editing. Existing text-based 3D editing methods often directly apply Score Distillation Sampling (SDS). SDS, designed for generation tasks, cannot account for the defining requirement of editing -- maintaining consistency with the source avatar. This work shows that naively using SDS harms editing, as it may destroy consistency. We propose a modified SDS for Editing (SDS-E) that selectively incorporates subterms of SDS across diffusion timesteps. We further enhance SDS-E with spatial smoothness regularization and gradient-based viewpoint sampling for edits with sharp and high-fidelity detailing. Incorporating SDS-E into a 3D human texture editing framework allows us to outperform existing 3D editing methods. Our avatars faithfully reflect the textual edits while remaining consistent with the original avatars. Project page: https://jyzhu.top/instruct-humans/.

comment: Accepted for publication in IEEE Transactions on Multimedia (TMM), 2025

♻ ☆ YuE: Scaling Open Foundation Models for Long-Form Music Generation

Ruibin Yuan, Hanfeng Lin, Shuyue Guo, Ge Zhang, Jiahao Pan, Yongyi Zang, Haohe Liu, Yiming Liang, Wenye Ma, Xingjian Du, Xinrun Du, Zhen Ye, Tianyu Zheng, Zhengxuan Jiang, Yinghao Ma, Minghao Liu, Zeyue Tian, Ziya Zhou, Liumeng Xue, Xingwei Qu, Yizhi Li, Shangda Wu, Tianhao Shen, Ziyang Ma, Jun Zhan, Chunhui Wang, Yatian Wang, Xiaowei Chi, Xinyue Zhang, Zhenzhu Yang, Xiangzhou Wang, Shansong Liu, Lingrui Mei, Peng Li, Junjie Wang, Jianwei Yu, Guojian Pang, Xu Li, Zihao Wang, Xiaohuan Zhou, Lijun Yu, Emmanouil Benetos, Yong Chen, Chenghua Lin, Xie Chen, Gus Xia, Zhaoxiang Zhang, Chao Zhang, Wenhu Chen, Xinyu Zhou, Xipeng Qiu, Roger Dannenberg, Jiaheng Liu, Jian Yang, Wenhao Huang, Wei Xue, Xu Tan, Yike Guo

We tackle the task of long-form music generation--particularly the challenging \textbf{lyrics-to-song} problem--by introducing YuE, a family of open foundation models based on the LLaMA2 architecture. Specifically, YuE scales to trillions of tokens and generates up to five minutes of music while maintaining lyrical alignment, coherent musical structure, and engaging vocal melodies with appropriate accompaniment. It achieves this through (1) track-decoupled next-token prediction to overcome dense mixture signals, (2) structural progressive conditioning for long-context lyrical alignment, and (3) a multitask, multiphase pre-training recipe to converge and generalize. In addition, we redesign the in-context learning technique for music generation, enabling versatile style transfer (e.g., converting Japanese city pop into an English rap while preserving the original accompaniment) and bidirectional generation. Through extensive evaluation, we demonstrate that YuE matches or even surpasses some of the proprietary systems in musicality and vocal agility. In addition, fine-tuning YuE enables additional controls and enhanced support for tail languages. Furthermore, beyond generation, we show that YuE's learned representations can perform well on music understanding tasks, where the results of YuE match or exceed state-of-the-art methods on the MARBLE benchmark. Keywords: lyrics2song, song generation, long-form, foundation model, music generation

comment: https://github.com/multimodal-art-projection/YuE

♻ ☆ Impact Ambivalence: How People with Eating Disorders Get Trapped in the Perpetual Cycle of Digital Food Content Engagement

Ryuhaerang Choi, Subin Park, Sujin Han, Jennifer G. Kim, Sung-Ju Lee

Digital food content could impact viewers' dietary health, with individuals with eating disorders being particularly sensitive to it. However, a comprehensive understanding of why and how these individuals interact with such content is lacking. To fill this void, we conducted exploratory (N=23) and in-depth studies (N=22) with individuals with eating disorders to understand their motivations and practices of consuming digital food content. We reveal that participants engaged with digital food content for both disorder-driven and recovery-supporting motivations, leading to conflicting outcomes. This impact ambivalence, the coexistence of recovery-supporting benefits and disorder-exacerbating risks, sustained a cycle of quitting, prompted by awareness of harm, and returning, motivated by anticipated benefits. We interpret these dynamics within dual systems theory and highlight how recognizing such ambivalence can inform the design of interventions that foster healthier digital food content engagement and mitigate post-engagement harmful effects.

comment: 15 pages, 3 figures

♻ ☆ GeoGuess: Multimodal Reasoning based on Hierarchy of Visual Information in Street View

Fenghua Cheng, Jinxiang Wang, Sen Wang, Zi Huang, Xue Li

Multimodal reasoning is a process of understanding, integrating and inferring information across different data modalities. It has recently attracted surging academic attention as a benchmark for Artificial Intelligence (AI). Although there are various tasks for evaluating multimodal reasoning ability, they still have limitations. Lack of reasoning on hierarchical visual clues at different levels of granularity, e.g., local details and global context, is of little discussion, despite its frequent involvement in real scenarios. To bridge the gap, we introduce a novel and challenging task for multimodal reasoning, namely GeoGuess. Given a street view image, the task is to identify its location and provide a detailed explanation. A system that succeeds in GeoGuess should be able to detect tiny visual clues, perceive the broader landscape, and associate with vast geographic knowledge. Therefore, GeoGuess would require the ability to reason between hierarchical visual information and geographic knowledge. In this work, we establish a benchmark for GeoGuess by introducing a specially curated dataset GeoExplain which consists of panoramas-geocoordinates-explanation tuples. Additionally, we present a multimodal and multilevel reasoning method, namely SightSense which can make prediction and generate comprehensive explanation based on hierarchy of visual information and external knowledge. Our analysis and experiments demonstrate their outstanding performance in GeoGuess.

comment: Updated version

♻ ☆ Enkidu: Universal Frequential Perturbation for Real-Time Audio Privacy Protection against Voice Deepfakes ACM MM 2025

Zhou Feng, Jiahao Chen, Chunyi Zhou, Yuwen Pu, Qingming Li, Tianyu Du, Shouling Ji

The rapid advancement of voice deepfake technologies has raised serious concerns about user audio privacy, as attackers increasingly exploit publicly available voice data to generate convincing fake audio for malicious purposes such as identity theft, financial fraud, and misinformation campaigns. While existing defense methods offer partial protection, they face critical limitations, including weak adaptability to unseen user data, poor scalability to long audio, rigid reliance on white-box knowledge, and high computational and temporal costs during the encryption process. To address these challenges and defend against personalized voice deepfake threats, we propose Enkidu, a novel user-oriented privacy-preserving framework that leverages universal frequential perturbations generated through black-box knowledge and few-shot training on a small amount of user data. These highly malleable frequency-domain noise patches enable real-time, lightweight protection with strong generalization across variable-length audio and robust resistance to voice deepfake attacks, all while preserving perceptual quality and speech intelligibility. Notably, Enkidu achieves over 50 to 200 times processing memory efficiency (as low as 0.004 gigabytes) and 3 to 7000 times runtime efficiency (real-time coefficient as low as 0.004) compared to six state-of-the-art countermeasures. Extensive experiments across six mainstream text-to-speech models and five cutting-edge automated speaker verification models demonstrate the effectiveness, transferability, and practicality of Enkidu in defending against both vanilla and adaptive voice deepfake attacks. Our code is currently available.

comment: Accepted by ACM MM 2025, Open-sourced

☆ Bayesian Parametric Matrix Models: Principled Uncertainty Quantification for Spectral Learning

Mohammad Nooraiepour

Scientific machine learning increasingly uses spectral methods to understand physical systems. Current spectral learning approaches provide only point estimates without uncertainty quantification, limiting their use in safety-critical applications where prediction confidence is essential. Parametric matrix models have emerged as powerful tools for scientific machine learning, achieving exceptional performance by learning governing equations. However, their deterministic nature limits deployment in uncertainty quantification applications. We introduce Bayesian parametric matrix models (B-PMMs), a principled framework that extends PMMs to provide uncertainty estimates while preserving their spectral structure and computational efficiency. B-PMM addresses the fundamental challenge of quantifying uncertainty in matrix eigenvalue problems where standard Bayesian methods fail due to the geometric constraints of spectral decomposition. The theoretical contributions include: (i) adaptive spectral decomposition with regularized matrix perturbation bounds that characterize eigenvalue uncertainty propagation, (ii) structured variational inference algorithms using manifold-aware matrix-variate Gaussian posteriors that respect Hermitian constraints, and (iii) finite-sample calibration guarantees with explicit dependence on spectral gaps and problem conditioning. Experimental validation across matrix dimensions from 5x5 to 500x500 with perfect convergence rates demonstrates that B-PMMs achieve exceptional uncertainty calibration (ECE < 0.05) while maintaining favorable scaling. The framework exhibits graceful degradation under spectral ill-conditioning and provides reliable uncertainty estimates even in near-degenerate regimes. The proposed framework supports robust spectral learning in uncertainty-critical domains and lays the groundwork for broader Bayesian spectral machine learning.

☆ Reduced Order Modeling of Energetic Materials Using Physics-Aware Recurrent Convolutional Neural Networks in a Latent Space (LatentPARC)

Zoë J. Gray, Joseph B. Choi, Youngsoo Choi, H. Keo Springer, H. S. Udaykumar, Stephen S. Baek

Physics-aware deep learning (PADL) has gained popularity for use in complex spatiotemporal dynamics (field evolution) simulations, such as those that arise frequently in computational modeling of energetic materials (EM). Here, we show that the challenge PADL methods face while learning complex field evolution problems can be simplified and accelerated by decoupling it into two tasks: learning complex geometric features in evolving fields and modeling dynamics over these features in a lower dimensional feature space. To accomplish this, we build upon our previous work on physics-aware recurrent convolutions (PARC). PARC embeds knowledge of underlying physics into its neural network architecture for more robust and accurate prediction of evolving physical fields. PARC was shown to effectively learn complex nonlinear features such as the formation of hotspots and coupled shock fronts in various initiation scenarios of EMs, as a function of microstructures, serving effectively as a microstructure-aware burn model. In this work, we further accelerate PARC and reduce its computational cost by projecting the original dynamics onto a lower-dimensional invariant manifold, or 'latent space.' The projected latent representation encodes the complex geometry of evolving fields (e.g. temperature and pressure) in a set of data-driven features. The reduced dimension of this latent space allows us to learn the dynamics during the initiation of EM with a lighter and more efficient model. We observe a significant decrease in training and inference time while maintaining results comparable to PARC at inference. This work takes steps towards enabling rapid prediction of EM thermomechanics at larger scales and characterization of EM structure-property-performance linkages at a full application scale.

☆ Causal-Symbolic Meta-Learning (CSML): Inducing Causal World Models for Few-Shot Generalization

Mohamed Zayaan S

Modern deep learning models excel at pattern recognition but remain fundamentally limited by their reliance on spurious correlations, leading to poor generalization and a demand for massive datasets. We argue that a key ingredient for human-like intelligence-robust, sample-efficient learning-stems from an understanding of causal mechanisms. In this work, we introduce Causal-Symbolic Meta-Learning (CSML), a novel framework that learns to infer the latent causal structure of a task distribution. CSML comprises three key modules: a perception module that maps raw inputs to disentangled symbolic representations; a differentiable causal induction module that discovers the underlying causal graph governing these symbols and a graph-based reasoning module that leverages this graph to make predictions. By meta-learning a shared causal world model across a distribution of tasks, CSML can rapidly adapt to novel tasks, including those requiring reasoning about interventions and counterfactuals, from only a handful of examples. We introduce CausalWorld, a new physics-based benchmark designed to test these capabilities. Our experiments show that CSML dramatically outperforms state-of-the-art meta-learning and neuro-symbolic baselines, particularly on tasks demanding true causal inference.

comment: 10 pages, 4 figures

☆ Jackknife Variance Estimation for Hájek-Dominated Generalized U-Statistics

Jakob R. Juergens

We prove ratio-consistency of the jackknife variance estimator, and certain variants, for a broad class of generalized U-statistics whose variance is asymptotically dominated by their H\'ajek projection, with the classical fixed-order case recovered as a special instance. This H\'ajek projection dominance condition unifies and generalizes several criteria in the existing literature, placing the simple nonparametric jackknife on the same footing as the infinitesimal jackknife in the generalized setting. As an illustration, we apply our result to the two-scale distributional nearest-neighbor regression estimator, obtaining consistent variance estimates under substantially weaker conditions than previously required.

☆ The Morgan-Pitman Test of Equality of Variances and its Application to Machine Learning Model Evaluation and Selection

Argimiro Arratia, Alejandra Cabaña, Ernesto Mordecki, Gerard Rovira-Parra

Model selection in non-linear models often prioritizes performance metrics over statistical tests, limiting the ability to account for sampling variability. We propose the use of a statistical test to assess the equality of variances in forecasting errors. The test builds upon the classic Morgan-Pitman approach, incorporating enhancements to ensure robustness against data with heavy-tailed distributions or outliers with high variance, plus a strategy to make residuals from machine learning models statistically independent. Through a series of simulations and real-world data applications, we demonstrate the test's effectiveness and practical utility, offering a reliable tool for model evaluation and selection in diverse contexts.

comment: 29 pages, 4 figures

☆ MMM: Clustering Multivariate Longitudinal Mixed-type Data

Francesco Amato, Julien Jacques

Multivariate longitudinal data of mixed-type are increasingly collected in many science domains. However, algorithms to cluster this kind of data remain scarce, due to the challenge to simultaneously model the within- and between-time dependence structures for multivariate data of mixed kind. We introduce the Mixture of Mixed-Matrices (MMM) model: reorganizing the data in a three-way structure and assuming that the non-continuous variables are observations of underlying latent continuous variables, the model relies on a mixture of matrix-variate normal distributions to perform clustering in the latent dimension. The MMM model is thus able to handle continuous, ordinal, binary, nominal and count data and to concurrently model the heterogeneity, the association among the responses and the temporal dependence structure in a parsimonious way and without assuming conditional independence. The inference is carried out through an MCMC-EM algorithm, which is detailed. An evaluation of the model through synthetic data shows its inference abilities. A real-world application on financial data is presented.

☆ Learning Neural Networks by Neuron Pursuit

Akshay Kumar, Jarvis Haupt

The first part of this paper studies the evolution of gradient flow for homogeneous neural networks near a class of saddle points exhibiting a sparsity structure. The choice of these saddle points is motivated from previous works on homogeneous networks, which identified the first saddle point encountered by gradient flow after escaping the origin. It is shown here that, when initialized sufficiently close to such saddle points, gradient flow remains near the saddle point for a sufficiently long time, during which the set of weights with small norm remain small but converge in direction. Furthermore, important empirical observations are made on the behavior of gradient descent after escaping these saddle points. The second part of the paper, motivated by these results, introduces a greedy algorithm to train deep neural networks called Neuron Pursuit (NP). It is an iterative procedure which alternates between expanding the network by adding neuron(s) with carefully chosen weights, and minimizing the training loss using this augmented network. The efficacy of the proposed algorithm is validated using numerical experiments.

☆ A comparison between geostatistical and machine learning models for spatio-temporal prediction of PM2.5 data

Zeinab Mohamed, Wenlong Gong

Ambient air pollution poses significant health and environmental challenges. Exposure to high concentrations of PM$_{2.5}$ have been linked to increased respiratory and cardiovascular hospital admissions, more emergency department visits and deaths. Traditional air quality monitoring systems such as EPA-certified stations provide limited spatial and temporal data. The advent of low-cost sensors has dramatically improved the granularity of air quality data, enabling real-time, high-resolution monitoring. This study exploits the extensive data from PurpleAir sensors to assess and compare the effectiveness of various statistical and machine learning models in producing accurate hourly PM$_{2.5}$ maps across California. We evaluate traditional geostatistical methods, including kriging and land use regression, against advanced machine learning approaches such as neural networks, random forests, and support vector machines, as well as ensemble model. Our findings enhanced the predictive accuracy of PM2.5 concentration by correcting the bias in PurpleAir data with an ensemble model, which incorporating both spatiotemporal dependencies and machine learning models.

☆ Contractive kinetic Langevin samplers beyond global Lipschitz continuity

Iosif Lytras, Panagiotis Mertikopoulos

In this paper, we examine the problem of sampling from log-concave distributions with (possibly) superlinear gradient growth under kinetic (underdamped) Langevin algorithms. Using a carefully tailored taming scheme, we propose two novel discretizations of the kinetic Langevin SDE, and we show that they are both contractive and satisfy a log-Sobolev inequality. Building on this, we establish a series of non-asymptotic bounds in $2$-Wasserstein distance between the law reached by each algorithm and the underlying target measure.

comment: 30 pages

☆ Identifiable Autoregressive Variational Autoencoders for Nonlinear and Nonstationary Spatio-Temporal Blind Source Separation

Mika Sipilä, Klaus Nordhausen, Sara Taskinen

The modeling and prediction of multivariate spatio-temporal data involve numerous challenges. Dimension reduction methods can significantly simplify this process, provided that they account for the complex dependencies between variables and across time and space. Nonlinear blind source separation has emerged as a promising approach, particularly following recent advances in identifiability results. Building on these developments, we introduce the identifiable autoregressive variational autoencoder, which ensures the identifiability of latent components consisting of nonstationary autoregressive processes. The blind source separation efficacy of the proposed method is showcased through a simulation study, where it is compared against state-of-the-art methods, and the spatio-temporal prediction performance is evaluated against several competitors on air pollution and weather datasets.

☆ High Effort, Low Gain: Fundamental Limits of Active Learning for Linear Dynamical Systems

Nicolas Chatzikiriakos, Kevin Jamieson, Andrea Iannelli

In this work, we consider the problem of identifying an unknown linear dynamical system given a finite hypothesis class. In particular, we analyze the effect of the excitation input on the sample complexity of identifying the true system with high probability. To this end, we present sample complexity lower bounds that capture the choice of the selected excitation input. The sample complexity lower bound gives rise to a system theoretic condition to determine the potential benefit of experiment design. Informed by the analysis of the sample complexity lower bound, we propose a persistent excitation (PE) condition tailored to the considered setting, which we then use to establish sample complexity upper bounds. Notably, the \acs{PE} condition is weaker than in the case of an infinite hypothesis class and allows analyzing different excitation inputs modularly. Crucially, the lower and upper bounds share the same dependency on key problem parameters. Finally, we leverage these insights to propose an active learning algorithm that sequentially excites the system optimally with respect to the current estimate, and provide sample complexity guarantees for the presented algorithm. Concluding simulations showcase the effectiveness of the proposed algorithm.

☆ SpaPool: Soft Partition Assignment Pooling for__Graph Neural Networks

Rodrigue Govan, Romane Scherrer, Philippe Fournier-Viger, Nazha Selmaoui-Folcher

This paper introduces SpaPool, a novel pooling method that combines the strengths of both dense and sparse techniques for a graph neural network. SpaPool groups vertices into an adaptive number of clusters, leveraging the benefits of both dense and sparse approaches. It aims to maintain the structural integrity of the graph while reducing its size efficiently. Experimental results on several datasets demonstrate that SpaPool achieves competitive performance compared to existing pooling techniques and excels particularly on small-scale graphs. This makes SpaPool a promising method for applications requiring efficient and effective graph processing.

☆ E-ROBOT: a dimension-free method for robust statistics and machine learning via Schrödinger bridge

Davide La Vecchia, Hang Liu

We propose the Entropic-regularized Robust Optimal Transport (E-ROBOT) framework, a novel method that combines the robustness of ROBOT with the computational and statistical benefits of entropic regularization. We show that, rooted in the Schr\"{o}dinger bridge problem theory, E-ROBOT defines the robust Sinkhorn divergence $\overline{W}_{\varepsilon,\lambda}$, where the parameter $\lambda$ controls robustness and $\varepsilon$ governs the regularization strength. Letting $n\in \mathbb{N}$ denote the sample size, a central theoretical contribution is establishing that the sample complexity of $\overline{W}_{\varepsilon,\lambda}$ is $\mathcal{O}(n^{-1/2})$, thereby avoiding the curse of dimensionality that plagues standard ROBOT. This dimension-free property unlocks the use of $\overline{W}_{\varepsilon,\lambda}$ as a loss function in large-dimensional statistical and machine learning tasks. With this regard, we demonstrate its utility through four applications: goodness-of-fit testing; computation of barycenters for corrupted 2D and 3D shapes; definition of gradient flows; and image colour transfer. From the computation standpoint, a perk of our novel method is that it can be easily implemented by modifying existing (\texttt{Python}) routines. From the theoretical standpoint, our work opens the door to many research directions in statistics and machine learning: we discuss some of them.

☆ Learning Majority-to-Minority Transformations with MMD and Triplet Loss for Imbalanced Classification

Suman Cha, Hyunjoong Kim

Class imbalance in supervised classification often degrades model performance by biasing predictions toward the majority class, particularly in critical applications such as medical diagnosis and fraud detection. Traditional oversampling techniques, including SMOTE and its variants, generate synthetic minority samples via local interpolation but fail to capture global data distributions in high-dimensional spaces. Deep generative models based on GANs offer richer distribution modeling yet suffer from training instability and mode collapse under severe imbalance. To overcome these limitations, we introduce an oversampling framework that learns a parametric transformation to map majority samples into the minority distribution. Our approach minimizes the maximum mean discrepancy (MMD) between transformed and true minority samples for global alignment, and incorporates a triplet loss regularizer to enforce boundary awareness by guiding synthesized samples toward challenging borderline regions. We evaluate our method on 29 synthetic and real-world datasets, demonstrating consistent improvements over classical and generative baselines in AUROC, G-mean, F1-score, and MCC. These results confirm the robustness, computational efficiency, and practical utility of the proposed framework for imbalanced classification tasks.

comment: .19 pages, 6 figures

☆ Preconditioned subgradient method for composite optimization: overparameterization and fast convergence

Mateo Díaz, Liwei Jiang, Abdel Ghani Labassi

Composite optimization problems involve minimizing the composition of a smooth map with a convex function. Such objectives arise in numerous data science and signal processing applications, including phase retrieval, blind deconvolution, and collaborative filtering. The subgradient method achieves local linear convergence when the composite loss is well-conditioned. However, if the smooth map is, in a certain sense, ill-conditioned or overparameterized, the subgradient method exhibits much slower sublinear convergence even when the convex function is well-conditioned. To overcome this limitation, we introduce a Levenberg-Morrison-Marquardt subgradient method that converges linearly under mild regularity conditions at a rate determined solely by the convex function. Further, we demonstrate that these regularity conditions hold for several problems of practical interest, including square-variable formulations, matrix sensing, and tensor factorization. Numerical experiments illustrate the benefits of our method.

comment: 84 pages, 8 figures

♻ ☆ InfoGain Wavelets: Furthering the Design of Graph Diffusion Wavelets

David R. Johnson, Smita Krishnaswamy, Michael Perlmutter

Diffusion wavelets extract information from graph signals at different scales of resolution by utilizing graph diffusion operators raised to various powers, known as diffusion scales. Traditionally, these scales are chosen to be dyadic integers, $2^j$. Here, we propose a novel, unsupervised method for selecting the diffusion scales based on ideas from information theory. We then show that our method can be incorporated into wavelet-based GNNs, which are modeled after the geometric scattering transform, via graph classification experiments.

♻ ☆ Tuning Sequential Monte Carlo Samplers via Greedy Incremental Divergence Minimization ICML'25

Kyurae Kim, Zuheng Xu, Jacob R. Gardner, Trevor Campbell

The performance of sequential Monte Carlo (SMC) samplers heavily depends on the tuning of the Markov kernels used in the path proposal. For SMC samplers with unadjusted Markov kernels, standard tuning objectives, such as the Metropolis-Hastings acceptance rate or the expected-squared jump distance, are no longer applicable. While stochastic gradient-based end-to-end optimization has been explored for tuning SMC samplers, they often incur excessive training costs, even for tuning just the kernel step sizes. In this work, we propose a general adaptation framework for tuning the Markov kernels in SMC samplers by minimizing the incremental Kullback-Leibler (KL) divergence between the proposal and target paths. For step size tuning, we provide a gradient- and tuning-free algorithm that is generally applicable for kernels such as Langevin Monte Carlo (LMC). We further demonstrate the utility of our approach by providing a tailored scheme for tuning kinetic LMC used in SMC samplers. Our implementations are able to obtain a full schedule of tuned parameters at the cost of a few vanilla SMC runs, which is a fraction of gradient-based approaches.

comment: Accepted to ICML'25; v4, v5: fixed typos

♻ ☆ All Optical Echo State Network Reservoir Computing

Ishwar S Kaushik, Peter J Ehlers, Daniel Soh

We propose an innovative design for an all-optical Echo State Network (ESN), an advanced type of reservoir computer known for its universal computational capabilities. Our design enables fully optical implementation of arbitrary ESNs, featuring flexibility in optical matrix multiplication and nonlinear activation. Leveraging the nonlinear characteristics of stimulated Brillouin scattering (SBS), the architecture efficiently realizes measurement-free nonlinear activation. The approach significantly reduces computational overhead and energy consumption compared to traditional software-based methods. Comprehensive simulations validate the system's memory capacity, nonlinear processing strength, and polynomial algebra capabilities, showcasing performance comparable to software ESNs across key benchmark tasks. Our design establishes a feasible, scalable, and universally applicable framework for optical reservoir computing, suitable for diverse machine learning applications.

comment: 14 pages, 11 figures

♻ ☆ Scalable extensions to given-data Sobol' index estimators

Teresa Portone, Bert Debusschere, Samantha Yang, Emiliano Islas-Quinones, T. Patrick Xiao

Given-data methods for variance-based sensitivity analysis have significantly advanced the feasibility of Sobol' index computation for computationally expensive models and models with many inputs. However, the limitations of existing methods still preclude their application to models with an extremely large number of inputs. In this work, we present practical extensions to the existing given-data Sobol' index method, which allow variance-based sensitivity analysis to be efficiently performed on large models such as neural networks, which have $>10^4$ parameterizable inputs. For models of this size, holding all input-output evaluations simultaneously in memory -- as required by existing methods -- can quickly become impractical. These extensions also support nonstandard input distributions with many repeated values, which are not amenable to equiprobable partitions employed by existing given-data methods. Our extensions include a general definition of the given-data Sobol' index estimator with arbitrary partition, a streaming algorithm to process input-output samples in batches, and a heuristic to filter out small indices that are indistinguishable from zero indices due to statistical noise. We show that the equiprobable partition employed in existing given-data methods can introduce significant bias into Sobol' index estimates even at large sample sizes and provide numerical analyses that demonstrate why this can occur. We also show that our streaming algorithm can achieve comparable accuracy and runtimes with lower memory requirements, relative to current methods which process all samples at once. We demonstrate our novel developments on two application problems in neural network modeling.

♻ ☆ Robustness in the Face of Partial Identifiability in Reward Learning

Filippo Lazzati, Alberto Maria Metelli

In Reward Learning (ReL), we are given feedback on an unknown target reward, and the goal is to use this information to recover it in order to carry out some downstream application, e.g., planning. When the feedback is not informative enough, the target reward is only partially identifiable, i.e., there exists a set of rewards, called the feasible set, that are equally plausible candidates for the target reward. In these cases, the ReL algorithm might recover a reward function different from the target reward, possibly leading to a failure in the application. In this paper, we introduce a general ReL framework that permits to quantify the drop in "performance" suffered in the considered application because of identifiability issues. Building on this, we propose a robust approach to address the identifiability problem in a principled way, by maximizing the "performance" with respect to the worst-case reward in the feasible set. We then develop Rob-ReL, a ReL algorithm that applies this robust approach to the subset of ReL problems aimed at assessing a preference between two policies, and we provide theoretical guarantees on sample and iteration complexity for Rob-ReL. We conclude with a proof-of-concept experiment to illustrate the considered setting.

♻ ☆ Deep learning joint extremes of metocean variables using the SPAR model

Ed Mackay, Callum Murphy-Barltrop, Jordan Richards, Philip Jonathan

This paper presents a novel deep learning framework for estimating multivariate joint extremes of metocean variables, based on the Semi-Parametric Angular-Radial (SPAR) model. When considered in polar coordinates, the problem of modelling multivariate extremes is transformed to one of modelling an angular density, and the tail of a univariate radial variable conditioned on angle. In the SPAR approach, the tail of the radial variable is modelled using a generalised Pareto (GP) distribution, providing a natural extension of univariate extreme value theory to the multivariate setting. In this work, we show how the method can be applied in higher dimensions, using a case study for five metocean variables: wind speed, wind direction, wave height, wave period, and wave direction. The angular variable is modelled using a kernel density method, while the parameters of the GP model are approximated using fully-connected deep neural networks. Our approach provides great flexibility in the dependence structures that can be represented, together with computationally efficient routines for training the model. Furthermore, the application of the method requires fewer assumptions about the underlying distribution(s) compared to existing approaches, and an asymptotically justified means for extrapolating outside the range of observations. Using various diagnostic plots, we show that the fitted models provide a good description of the joint extremes of the metocean variables considered.

♻ ☆ Early alignment in two-layer networks training is a two-edged sword

Etienne Boursier, Nicolas Flammarion

Training neural networks with first order optimisation methods is at the core of the empirical success of deep learning. The scale of initialisation is a crucial factor, as small initialisations are generally associated to a feature learning regime, for which gradient descent is implicitly biased towards simple solutions. This work provides a general and quantitative description of the early alignment phase, originally introduced by Maennel et al. (2018). For small initialisation and one hidden ReLU layer networks, the early stage of the training dynamics leads to an alignment of the neurons towards key directions. This alignment induces a sparse representation of the network, which is directly related to the implicit bias of gradient flow at convergence. This sparsity inducing alignment however comes at the expense of difficulties in minimising the training objective: we also provide a simple data example for which overparameterised networks fail to converge towards global minima and only converge to a spurious stationary point instead.

comment: Official JMLR version

♻ ☆ Weak instrumental variables due to nonlinearities in panel data: A Super Learner Control Function estimator

Monika Avila Marquez

A triangular structural panel data model with additive separable individual-specific effects is used to model the causal effect of a covariate on an outcome variable when there are unobservable confounders with some of them time-invariant. In this setup, a linear reduced-form equation might be problematic when the conditional mean of the endogenous covariate and the instrumental variables is nonlinear. The reason is that ignoring the nonlinearity could lead to weak instruments As a solution, we propose a triangular simultaneous equation model for panel data with additive separable individual-specific fixed effects composed of a linear structural equation with a nonlinear reduced form equation. The parameter of interest is the structural parameter of the endogenous variable. The identification of this parameter is obtained under the assumption of available exclusion restrictions and using a control function approach. Estimating the parameter of interest is done using an estimator that we call Super Learner Control Function estimator (SLCFE). The estimation procedure is composed of two main steps and sample splitting. We estimate the control function using a super learner using sample splitting. In the following step, we use the estimated control function to control for endogeneity in the structural equation. Sample splitting is done across the individual dimension. We perform a Monte Carlo simulation to test the performance of the estimators proposed. We conclude that the Super Learner Control Function Estimators significantly outperform Within 2SLS estimators.

♻ ☆ Similarity-based Outlier Detection for Noisy Object Re-Identification Using Beta Mixtures

Waqar Ahmad, Evan Murphy, Vladimir A. Krylov

Object re-identification (Re-ID) methods are highly sensitive to label noise, which typically leads to significant performance degradation. We address this challenge by reframing Re-ID as a supervised image similarity task and adopting a Siamese network architecture trained to capture discriminative pairwise relationships. Central to our approach is a novel statistical outlier detection (OD) framework, termed Beta-SOD (Beta mixture Similarity-based Outlier Detection), which models the distribution of cosine similarities between embedding pairs using a two-component Beta distribution mixture model. We establish a novel identifiability result for mixtures of two Beta distributions, ensuring that our learning task is well-posed. The proposed OD step complements the Re-ID architecture combining binary cross-entropy, contrastive, and cosine embedding losses that jointly optimize feature-level similarity learning. We demonstrate the effectiveness of Beta-SOD in de-noising and Re-ID tasks for person Re-ID, on CUHK03 and Market-1501 datasets, and vehicle Re-ID, on VeRi-776 dataset. Our method shows superior performance compared to the state-of-the-art methods across various noise levels (10-30\%), demonstrating both robustness and broad applicability in noisy Re-ID scenarios. The implementation of Beta-SOD is available at: github.com/waqar3411/Beta-SOD

♻ ☆ Asymptotic breakdown point analysis of the minimum density power divergence estimator under independent non-homogeneous setups

Suryasis Jana, Subhrajyoty Roy, Ayanendranath Basu, Abhik Ghosh

The minimum density power divergence estimator (MDPDE) has gained significant attention in the literature of robust inference due to its strong robustness properties and high asymptotic efficiency; it is relatively easy to compute and can be interpreted as a generalization of the classical maximum likelihood estimator. It has been successfully applied in various setups, including the case of independent and non-homogeneous (INH) observations that cover both classification and regression-type problems with a fixed design. While the local robustness of this estimator has been theoretically validated through the bounded influence function, no general result is known about the global reliability or the breakdown behavior of this estimator under the INH setup, except for the specific case of location-type models. In this paper, we extend the notion of asymptotic breakdown point from the case of independent and identically distributed data to the INH setup and derive a theoretical lower bound for the asymptotic breakdown point of the MDPDE, under some easily verifiable assumptions. These results are further illustrated with applications to some fixed design regression models and corroborated through extensive simulation studies.

comment: Pre-print; under review

♻ ☆ BKP: An R Package for Beta Kernel Process Modeling

Jiangyan Zhao, Kunhai Qing, Jin Xu

We present BKP, a user-friendly and extensible R package that implements the Beta Kernel Process (BKP) -- a fully nonparametric and computationally efficient framework for modeling spatially varying binomial probabilities. The BKP model combines localized kernel-weighted likelihoods with conjugate beta priors, resulting in closed-form posterior inference without requiring latent variable augmentation or intensive MCMC sampling. The package supports binary and aggregated binomial responses, allows flexible choices of kernel functions and prior specification, and provides loss-based kernel hyperparameter tuning procedures. In addition, BKP extends naturally to the Dirichlet Kernel Process (DKP) for modeling spatially varying multinomial or compositional data. To our knowledge, this is the first publicly available R package for implementing BKP-based methods. We illustrate the use of BKP through several synthetic and real-world datasets, highlighting its interpretability, accuracy, and scalability. The package aims to facilitate practical application and future methodological development of kernel-based beta modeling in statistics and machine learning.

comment: 37 pages, 15 figures, and 2 tables

♻ ☆ Likelihood Ratio Tests by Kernel Gaussian Embedding

Leonardo V. Santoro, Victor M. Panaretos

We propose a novel kernel-based nonparametric two-sample test, employing the combined use of kernel mean and kernel covariance embedding. Our test builds on recent results showing how such combined embeddings map distinct probability measures to mutually singular Gaussian measures on the kernel's RKHS. Leveraging this ``separation of measure phenomenon", we construct a test statistic based on the relative entropy between the Gaussian embeddings, in effect the likelihood ratio. The likelihood ratio is specifically tailored to detect equality versus singularity of two Gaussians, and satisfies a ``$0/\infty$" law, in that it vanishes under the null and diverges under the alternative. To implement the test in finite samples, we introduce a regularised version, calibrated by way of permutation. We prove consistency, establish uniform power guarantees under mild conditions, and discuss how our framework unifies and extends prior approaches based on spectrally regularized MMD. Empirical results on synthetic and real data demonstrate remarkable gains in power compared to state-of-the-art methods, particularly in high-dimensional and weak-signal regimes.

♻ ☆ Kernel Embeddings and the Separation of Measure Phenomenon

Leonardo V. Santoro, Kartik G. Waghmare, Victor M. Panaretos

We prove that kernel covariance embeddings lead to information-theoretically perfect separation of distinct probability distributions. In statistical terms, we establish that testing for the equality of two probability measures on a compact and separable metric space is equivalent to testing for the singularity between two centered Gaussian measures on a reproducing kernel Hilbert Space. The corresponding Gaussians are defined via the notion of kernel covariance embedding of a probability measure, and the Hilbert space is that generated by the embedding kernel. Distinguishing singular Gaussians is fundamentally simpler from an information-theoretic perspective than non-parametric two-sample testing, particularly in complex or high-dimensional domains. This is because singular Gaussians are supported on essentially separate and affine subspaces. Our proof leverages the classical Feldman-Hajek dichotomy, and shows that even a small perturbation of a distribution will be maximally magnified through its Gaussian embedding. This ``separation of measure phenomenon'' appears to be a blessing of infinite dimensionality, by means of embedding, with the potential to inform the design of efficient inference tools in considerable generality. The elicitation of this phenomenon also appears to crystallize, in a precise and simple mathematical statement, the outstanding empirical effectiveness of the so-called ``kernel trick".

♻ ☆ Piecewise Deterministic Markov Processes for Bayesian Neural Networks

Ethan Goan, Dimitri Perrin, Kerrie Mengersen, Clinton Fookes

Inference on modern Bayesian Neural Networks (BNNs) often relies on a variational inference treatment, imposing violated assumptions of independence and the form of the posterior. Traditional MCMC approaches avoid these assumptions at the cost of increased computation due to its incompatibility to subsampling of the likelihood. New Piecewise Deterministic Markov Process (PDMP) samplers permit subsampling, though introduce a model specific inhomogenous Poisson Process (IPPs) which is difficult to sample from. This work introduces a new generic and adaptive thinning scheme for sampling from these IPPs, and demonstrates how this approach can accelerate the application of PDMPs for inference in BNNs. Experimentation illustrates how inference with these methods is computationally feasible, can improve predictive accuracy, MCMC mixing performance, and provide informative uncertainty measurements when compared against other approximate inference schemes.

comment: Includes correction to software and corrigendum note (fix supplementary references)

♻ ☆ STRIDE: Subset-Free Functional Decomposition for XAI in Tabular Settings ICLR 2026

Chaeyun Ko

Most explainable AI (XAI) frameworks are limited in their expressiveness, summarizing complex feature effects as single scalar values \phi_i. This approach answers "what" features are important but fails to reveal "how" they interact. Furthermore, methods that attempt to capture interactions, like those based on Shapley values, often face an exponential computational cost. We present STRIDE, a scalable framework that addresses both limitations by reframing explanation as a subset-enumeration-free, orthogonal "functional decomposition" in a Reproducing Kernel Hilbert Space (RKHS). In the tabular setups we study, STRIDE analytically computes functional components f_S(x_S) via a recursive kernel-centering procedure. The approach is model-agnostic and theoretically grounded with results on orthogonality and L^2 convergence. In tabular benchmarks (10 datasets, median over 10 seeds), STRIDE attains a 3.0 times median speedup over TreeSHAP and a mean R^2=0.93 for reconstruction. We also introduce "component surgery", a diagnostic that isolates a learned interaction and quantifies its contribution; on California Housing, removing a single interaction reduces test R^2 from 0.019 to 0.027.

comment: Major revision for submission to ICLR 2026. Substantially revised abstract, introduction, and discussion. Added new 'component surgery' analysis and updated benchmark results for clarity. (12 pages, 2 figures)

♻ ☆ Expressive Power of Deep Networks on Manifolds: Simultaneous Approximation

Hanfei Zhou, Lei Shi

A key challenge in scientific machine learning is solving partial differential equations (PDEs) on complex domains, where the curved geometry complicates the approximation of functions and their derivatives required by differential operators. This paper establishes the first simultaneous approximation theory for deep neural networks on manifolds. We prove that a constant-depth $\mathrm{ReLU}^{k-1}$ network with bounded weights--a property that plays a crucial role in controlling generalization error--can approximate any function in the Sobolev space $\mathcal{W}_p^{k}(\mathcal{M}^d)$ to an error of $\varepsilon$ in the $\mathcal{W}_p^{s}(\mathcal{M}^d)$ norm, for $k\geq 3$ and $s

♻ ☆ A Permutation-free Kernel Two-Sample Test NeurIPS

Shubhanshu Shekhar, Ilmun Kim, Aaditya Ramdas

The kernel Maximum Mean Discrepancy~(MMD) is a popular multivariate distance metric between distributions that has found utility in two-sample testing. The usual kernel-MMD test statistic is a degenerate U-statistic under the null, and thus it has an intractable limiting distribution. Hence, to design a level-$\alpha$ test, one usually selects the rejection threshold as the $(1-\alpha)$-quantile of the permutation distribution. The resulting nonparametric test has finite-sample validity but suffers from large computational cost, since every permutation takes quadratic time. We propose the cross-MMD, a new quadratic-time MMD test statistic based on sample-splitting and studentization. We prove that under mild assumptions, the cross-MMD has a limiting standard Gaussian distribution under the null. Importantly, we also show that the resulting test is consistent against any fixed alternative, and when using the Gaussian kernel, it has minimax rate-optimal power against local alternatives. For large sample sizes, our new cross-MMD provides a significant speedup over the MMD, for only a slight loss in power.

comment: Published at the Thirty-sixth Conference on Neural Information Processing Systems (NeurIPS), with an oral presentation. The current version on arXiv fixes a bug in the proof of Theorem 9

☆ Long-time dynamics and universality of nonconvex gradient descent

Qiyang Han

This paper develops a general approach to characterize the long-time trajectory behavior of nonconvex gradient descent in generalized single-index models in the large aspect ratio regime. In this regime, we show that for each iteration the gradient descent iterate concentrates around a deterministic vector called the `Gaussian theoretical gradient descent', whose dynamics can be tracked by a state evolution system of two recursive equations for two scalars. Our concentration guarantees hold universally for a broad class of design matrices and remain valid over long time horizons until algorithmic convergence or divergence occurs. Moreover, our approach reveals that gradient descent iterates are in general approximately independent of the data and strongly incoherent with the feature vectors, a phenomenon previously known as the `implicit regularization' effect of gradient descent in specific models under Gaussian data. As an illustration of the utility of our general theory, we present two applications of different natures in the regression setting. In the first, we prove global convergence of nonconvex gradient descent with general independent initialization for a broad class of structured link functions, and establish universality of randomly initialized gradient descent in phase retrieval for large aspect ratios. In the second, we develop a data-free iterative algorithm for estimating state evolution parameters along the entire gradient descent trajectory, thereby providing a low-cost yet statistically valid tool for practical tasks such as hyperparameter tuning and runtime determination. As a by-product of our analysis, we show that in the large aspect ratio regime, the Gaussian theoretical gradient descent coincides with a recent line of dynamical mean-field theory for gradient descent over the constant-time horizon.

☆ Solving ill-conditioned polynomial equations using score-based priors with application to multi-target detection

Rafi Beinhorn, Shay Kreymer, Amnon Balanov, Michael Cohen, Alon Zabatani, Tamir Bendory

Recovering signals from low-order moments is a fundamental yet notoriously difficult task in inverse problems. This recovery process often reduces to solving ill-conditioned systems of polynomial equations. In this work, we propose a new framework that integrates score-based diffusion priors with moment-based estimators to regularize and solve these nonlinear inverse problems. This introduces a new role for generative models: stabilizing polynomial recovery from noisy statistical features. As a concrete application, we study the multi-target detection (MTD) model in the high-noise regime. We demonstrate two main results: (i) diffusion priors substantially improve recovery from third-order moments, and (ii) they make the super-resolution MTD problem, otherwise ill-posed, feasible. Numerical experiments on MNIST data confirm consistent gains in reconstruction accuracy across SNR levels. Our results suggest a promising new direction for combining generative priors with nonlinear polynomial inverse problems.

☆ The Honest Truth About Causal Trees: Accuracy Limits for Heterogeneous Treatment Effect Estimation

Matias D. Cattaneo, Jason M. Klusowski, Ruiqi Rae Yu

Recursive decision trees have emerged as a leading methodology for heterogeneous causal treatment effect estimation and inference in experimental and observational settings. These procedures are fitted using the celebrated CART (Classification And Regression Tree) algorithm [Breiman et al., 1984], or custom variants thereof, and hence are believed to be "adaptive" to high-dimensional data, sparsity, or other specific features of the underlying data generating process. Athey and Imbens [2016] proposed several "honest" causal decision tree estimators, which have become the standard in both academia and industry. We study their estimators, and variants thereof, and establish lower bounds on their estimation error. We demonstrate that these popular heterogeneous treatment effect estimators cannot achieve a polynomial-in-$n$ convergence rate under basic conditions, where $n$ denotes the sample size. Contrary to common belief, honesty does not resolve these limitations and at best delivers negligible logarithmic improvements in sample size or dimension. As a result, these commonly used estimators can exhibit poor performance in practice, and even be inconsistent in some settings. Our theoretical insights are empirically validated through simulations.

☆ Some Robustness Properties of Label Cleaning

Chen Cheng, John Duchi

We demonstrate that learning procedures that rely on aggregated labels, e.g., label information distilled from noisy responses, enjoy robustness properties impossible without data cleaning. This robustness appears in several ways. In the context of risk consistency -- when one takes the standard approach in machine learning of minimizing a surrogate (typically convex) loss in place of a desired task loss (such as the zero-one mis-classification error) -- procedures using label aggregation obtain stronger consistency guarantees than those even possible using raw labels. And while classical statistical scenarios of fitting perfectly-specified models suggest that incorporating all possible information -- modeling uncertainty in labels -- is statistically efficient, consistency fails for ``standard'' approaches as soon as a loss to be minimized is even slightly mis-specified. Yet procedures leveraging aggregated information still converge to optimal classifiers, highlighting how incorporating a fuller view of the data analysis pipeline, from collection to model-fitting to prediction time, can yield a more robust methodology by refining noisy signals.

comment: 39 pages

☆ Next-Generation Reservoir Computing for Dynamical Inference

Rok Cestnik, Erik A. Martens

We present a simple and scalable implementation of next-generation reservoir computing for modeling dynamical systems from time series data. Our approach uses a pseudorandom nonlinear projection of time-delay embedded input, allowing an arbitrary dimension of the feature space, thus providing a flexible alternative to the polynomial-based projections used in previous next-generation reservoir computing variants. We apply the method to benchmark tasks -- including attractor reconstruction and bifurcation diagram estimation -- using only partial and noisy observations. We also include an exploratory example of estimating asymptotic oscillation phases. The models remain stable over long rollouts and generalize beyond training data. This framework enables the precise control of system state and is well suited for surrogate modeling and digital twin applications.

comment: 10 pages, 10 figures

☆ Contrastive Network Representation Learning

Zihan Dong, Xin Zhou, Ryumei Nakada, Lexin Li, Linjun Zhang

Network representation learning seeks to embed networks into a low-dimensional space while preserving the structural and semantic properties, thereby facilitating downstream tasks such as classification, trait prediction, edge identification, and community detection. Motivated by challenges in brain connectivity data analysis that is characterized by subject-specific, high-dimensional, and sparse networks that lack node or edge covariates, we propose a novel contrastive learning-based statistical approach for network edge embedding, which we name as Adaptive Contrastive Edge Representation Learning (ACERL). It builds on two key components: contrastive learning of augmented network pairs, and a data-driven adaptive random masking mechanism. We establish the non-asymptotic error bounds, and show that our method achieves the minimax optimal convergence rate for edge representation learning. We further demonstrate the applicability of the learned representation in multiple downstream tasks, including network classification, important edge detection, and community detection, and establish the corresponding theoretical guarantees. We validate our method through both synthetic data and real brain connectivities studies, and show its competitive performance compared to the baseline method of sparse principal components analysis.

☆ SelectMix: Enhancing Label Noise Robustness through Targeted Sample Mixing

Qiuhao Liu, Ling Li, Yao Lu, Qi Xuan, Zhaowei Zhu, Jiaheng Wei

Deep neural networks tend to memorize noisy labels, severely degrading their generalization performance. Although Mixup has demonstrated effectiveness in improving generalization and robustness, existing Mixup-based methods typically perform indiscriminate mixing without principled guidance on sample selection and mixing strategy, inadvertently propagating noisy supervision. To overcome these limitations, we propose SelectMix, a confidence-guided mixing framework explicitly tailored for noisy labels. SelectMix first identifies potentially noisy or ambiguous samples through confidence based mismatch analysis using K-fold cross-validation, then selectively blends identified uncertain samples with confidently predicted peers from their potential classes. Furthermore, SelectMix employs soft labels derived from all classes involved in the mixing process, ensuring the labels accurately represent the composition of the mixed samples, thus aligning supervision signals closely with the actual mixed inputs. Through extensive theoretical analysis and empirical evaluations on multiple synthetic (MNIST, Fashion-MNIST, CIFAR-10, CIFAR-100) and real-world benchmark datasets (CIFAR-N, MNIST and Clothing1M), we demonstrate that SelectMix consistently outperforms strong baseline methods, validating its effectiveness and robustness in learning with noisy labels.

☆ Online Optimization on Hadamard Manifolds: Curvature Independent Regret Bounds on Horospherically Convex Objectives

Emre Sahinoglu, Shahin Shahrampour

We study online Riemannian optimization on Hadamard manifolds under the framework of horospherical convexity (h-convexity). Prior work mostly relies on the geodesic convexity (g-convexity), leading to regret bounds scaling poorly with the manifold curvature. To address this limitation, we analyze Riemannian online gradient descent for h-convex and strongly h-convex functions and establish $O(\sqrt{T})$ and $O(\log(T))$ regret guarantees, respectively. These bounds are curvature-independent and match the results in the Euclidean setting. We validate our approach with experiments on the manifold of symmetric positive definite (SPD) matrices equipped with the affine-invariant metric. In particular, we investigate online Tyler's $M$-estimation and online Fr\'echet mean computation, showing the application of h-convexity in practice.

☆ Predictable Compression Failures: Why Language Models Actually Hallucinate

Leon Chlon, Ahmed Karim, Maggie Chlon

Large language models perform near-Bayesian inference yet violate permutation invariance on exchangeable data. We resolve this by showing transformers minimize expected conditional description length (cross-entropy) over orderings, $\mathbb{E}_\pi[\ell(Y \mid \Gamma_\pi(X))]$, which admits a Kolmogorov-complexity interpretation up to additive constants, rather than the permutation-invariant description length $\ell(Y \mid X)$. This makes them Bayesian in expectation, not in realization. We derive (i) a Quantified Martingale Violation bound showing order-induced deviations scale as $O(\log n)$ with constants; (ii) the Expectation-level Decompression Law linking information budgets to reliability for Bernoulli predicates; and (iii) deployable planners (B2T/RoH/ISR) for answer/abstain decisions. Empirically, permutation dispersion follows $a+b\ln n$ (Qwen2-7B $b \approx 0.377$, Llama-3.1-8B $b \approx 0.147$); permutation mixtures improve ground-truth likelihood/accuracy; and randomized dose-response shows hallucinations drop by $\sim 0.13$ per additional nat. A pre-specified audit with a fixed ISR=1.0 achieves near-0\% hallucinations via calibrated refusal at 24\% abstention. The framework turns hallucinations into predictable compression failures and enables principled information budgeting.

☆ Maximum diversity, weighting and invariants of time series

Byungchang So

Magnitude, obtained as a special case of Euler characteristic of enriched category, represents a sense of the size of metric spaces and is related to classical notions such as cardinality, dimension, and volume. While the studies have explained the meaning of magnitude from various perspectives, continuity also gives a valuable view of magnitude. Based on established results about continuity of magnitude and maximum diversity, this article focuses on continuity of weighting, a distribution whose totality is magnitude, and its variation corresponding to maximum diversity. Meanwhile, recent studies also illuminated the connection between magnitude and data analysis by applying magnitude theory to point clouds representing the data or the set of model parameters. This article will also provide an application for time series analysis by introducing a new kind of invariants of periodic time series, where the invariance follows directly from the continuity results. As a use-case, a simple machine learning experiment is conducted with real-world data, in which the suggested invariants improved the performance.

☆ What is in a Price? Estimating Willingness-to-Pay with Bayesian Hierarchical Models

Srijesh Pillai, Rajesh Kumar Chandrawat

For premium consumer products, pricing strategy is not about a single number, but about understanding the perceived monetary value of the features that justify a higher cost. This paper proposes a robust methodology to deconstruct a product's price into the tangible value of its constituent parts. We employ Bayesian Hierarchical Conjoint Analysis, a sophisticated statistical technique, to solve this high-stakes business problem using the Apple iPhone as a universally recognizable case study. We first simulate a realistic choice based conjoint survey where consumers choose between different hypothetical iPhone configurations. We then develop a Bayesian Hierarchical Logit Model to infer consumer preferences from this choice data. The core innovation of our model is its ability to directly estimate the Willingness-to-Pay (WTP) in dollars for specific feature upgrades, such as a "Pro" camera system or increased storage. Our results demonstrate that the model successfully recovers the true, underlying feature valuations from noisy data, providing not just a point estimate but a full posterior probability distribution for the dollar value of each feature. This work provides a powerful, practical framework for data-driven product design and pricing strategy, enabling businesses to make more intelligent decisions about which features to build and how to price them.

comment: 7 pages, 6 figures, 1 table. Accepted for publication in the proceedings of the 2025 Advances in Science and Engineering Technology International Conferences (ASET)

☆ Kernel-based Stochastic Approximation Framework for Nonlinear Operator Learning

Jia-Qi Yang, Lei Shi

We develop a stochastic approximation framework for learning nonlinear operators between infinite-dimensional spaces utilizing general Mercer operator-valued kernels. Our framework encompasses two key classes: (i) compact kernels, which admit discrete spectral decompositions, and (ii) diagonal kernels of the form $K(x,x')=k(x,x')T$, where $k$ is a scalar-valued kernel and $T$ is a positive operator on the output space. This broad setting induces expressive vector-valued reproducing kernel Hilbert spaces (RKHSs) that generalize the classical $K=kI$ paradigm, thereby enabling rich structural modeling with rigorous theoretical guarantees. To address target operators lying outside the RKHS, we introduce vector-valued interpolation spaces to precisely quantify misspecification error. Within this framework, we establish dimension-free polynomial convergence rates, demonstrating that nonlinear operator learning can overcome the curse of dimensionality. The use of general operator-valued kernels further allows us to derive rates for intrinsically nonlinear operator learning, going beyond the linear-type behavior inherent in diagonal constructions of $K=kI$. Importantly, this framework accommodates a wide range of operator learning tasks, ranging from integral operators such as Fredholm operators to architectures based on encoder-decoder representations. Moreover, we validate its effectiveness through numerical experiments on the two-dimensional Navier-Stokes equations.

comment: 34 pages, 3 figures

♻ ☆ On the Fundamental Impossibility of Hallucination Control in Large Language Models

Michał P. Karpowicz

This paper establishes a fundamental impossibility theorem: no LLM capable of performing non-trivial knowledge aggregation can simultaneously achieve truthful knowledge representation, semantic information conservation, complete revelation of relevant knowledge, and knowledge-constrained optimality. The impossibility is not an engineering limitation but arises from the mathematical structure of information aggregation itself. We establish this result by describing the inference process as an auction of ideas, where distributed components compete exploiting their partial knowledge to shape responses. The proof spans three independent mathematical domains: mechanism design theory (Green-Laffont), the theory of proper scoring rules (Savage), and direct architectural analysis of transformers (Log-Sum-Exp convexity). In particular, we show how to quantify the creation of overconfident or intuitive responses-the signature of both hallucination and creativity, or imagination. To support this analysis, we introduce the complementary concepts of the semantic information measure and the emergence operator to model bounded reasoning in a general setting. We prove that while bounded reasoning generates accessible information, providing valuable insights and inspirations, the idealized unconstrained reasoning strictly preserves semantic content. By demonstrating that hallucination and imagination are mathematically identical phenomena-grounded in departures from truthfulness, semantic information conservation, revelation of relevant knowledge, and knowledge-constrained optimality-we offer a principled foundation for managing these behaviors in advanced AI systems. Finally, we present some speculative ideas to inspire evaluation and refinements of the proposed theory.

comment: Mathematics debugged: introduces Polish space model of knowledge, added examples, corrected errors, re-edited, new safety and alignment section

♻ ☆ Generalized Dirichlet Energy and Graph Laplacians for Clustering Directed and Undirected Graphs

Harry Sevi, Gwendal Debaussart-Joniec, Malik Hacini, Matthieu Jonckheere, Argyris Kalogeratos

Clustering in directed graphs remains a fundamental challenge due to the asymmetry in edge connectivity, which limits the applicability of classical spectral methods originally designed for undirected graphs. A common workaround is to symmetrize the adjacency matrix, but this often leads to losing critical directional information. In this work, we introduce the generalized Dirichlet energy (GDE), a novel energy functional that extends the classical Dirichlet energy to handle arbitrary positive vertex measures and Markov transition matrices. GDE provides a unified framework applicable to both directed and undirected graphs, and is closely tied to the diffusion dynamics of random walks. Building on this framework, we propose the generalized spectral clustering (GSC) method that enables the principled clustering of weakly connected digraphs without resorting to the introduction of teleportation to the random walk transition matrix. A key component of our approach is the utilization of a parametrized vertex measure encoding graph directionality and density. Experiments on real-world point-cloud datasets demonstrate that GSC consistently outperforms existing spectral clustering approaches in terms of clustering accuracy and robustness, offering a powerful new tool for graph-based data analysis.

♻ ☆ C-Learner: Constrained Learning for Causal Inference

Tiffany Tianhui Cai, Yuri Fonseca, Kaiwen Hou, Hongseok Namkoong

Popular debiased estimation methods for causal inference -- such as augmented inverse propensity weighting and targeted maximum likelihood estimation -- enjoy desirable asymptotic properties like statistical efficiency and double robustness but they can produce unstable estimates when there is limited overlap between treatment and control, requiring additional assumptions or ad hoc adjustments in practice (e.g., truncating propensity scores). In contrast, simple plug-in estimators are stable but lack desirable asymptotic properties. We propose a novel debiasing approach that achieves the best of both worlds, producing stable plug-in estimates with desirable asymptotic properties. Our constrained learning framework solves for the best plug-in estimator under the constraint that the first-order error with respect to the plugged-in quantity is zero, and can leverage flexible model classes including neural networks and tree ensembles. In several experimental settings, including ones in which we handle text-based covariates by fine-tuning language models, our constrained learning-based estimator outperforms basic versions of one-step estimation and targeting in challenging settings with limited overlap between treatment and control, and performs similarly otherwise.

♻ ☆ Adapting Projection-Based Reduced-Order Models using Projected Gaussian Process

Xiao Liu, Jingyi Feng, Xinchao Liu

Projection-based model reduction is among the most widely adopted methods for constructing parametric Reduced-Order Models (ROM). Utilizing the snapshot data from solving full-order governing equations, the Proper Orthogonal Decomposition (POD) computes the optimal basis modes that represent the data, and a ROM can be constructed in the low-dimensional vector subspace spanned by the POD basis. For parametric governing equations, a potential challenge arises when there is a need to update the POD basis to adapt ROM that accurately capture the variation of a system's behavior over its parameter space (in design, control, uncertainty quantification, digital twins applications, etc.). In this paper, we propose a Projected Gaussian Process (pGP) and formulate the problem of adapting the POD basis as a supervised statistical learning problem, for which the goal is to learn a mapping from the parameter space to the Grassmann manifold that contains the optimal subspaces. A mapping is firstly established between the Euclidean space and the horizontal space of an orthogonal matrix that spans a reference subspace in the Grassmann manifold. A second mapping from the horizontal space to the Grassmann manifold is established through the Exponential/Logarithm maps between the manifold and its tangent space. Finally, given a new parameter, the conditional distribution of a vector can be found in the Euclidean space using the Gaussian Process (GP) regression, and such a distribution is then projected to the Grassmann manifold that enables us to predict the optimal subspace for the new parameter. As a statistical learning approach, the proposed pGP allows us to optimally estimate (or tune) the model parameters from data and quantify the statistical uncertainty associated with the prediction. The advantages of the proposed pGP are demonstrated by numerical experiments.

☆ Automated Radiology Report Generation Based on Topic-Keyword Semantic Guidance

Jing Xiao, Hongfei Liu, Ruiqi Dong, Jimin Liu, Haoyong Yu

Automated radiology report generation is essential in clinical practice. However, diagnosing radiological images typically requires physicians 5-10 minutes, resulting in a waste of valuable healthcare resources. Existing studies have not fully leveraged knowledge from historical radiology reports, lacking sufficient and accurate prior information. To address this, we propose a Topic-Keyword Semantic Guidance (TKSG) framework. This framework uses BiomedCLIP to accurately retrieve historical similar cases. Supported by multimodal, TKSG accurately detects topic words (disease classifications) and keywords (common symptoms) in diagnoses. The probabilities of topic terms are aggregated into a topic vector, serving as global information to guide the entire decoding process. Additionally, a semantic-guided attention module is designed to refine local decoding with keyword content, ensuring report accuracy and relevance. Experimental results show that our model achieves excellent performance on both IU X-Ray and MIMIC-CXR datasets. The code is available at https://github.com/SCNU203/TKSG.

☆ Text2Sign Diffusion: A Generative Approach for Gloss-Free Sign Language Production

Liqian Feng, Lintao Wang, Kun Hu, Dehui Kong, Zhiyong Wang

Sign language production (SLP) aims to translate spoken language sentences into a sequence of pose frames in a sign language, bridging the communication gap and promoting digital inclusion for deaf and hard-of-hearing communities. Existing methods typically rely on gloss, a symbolic representation of sign language words or phrases that serves as an intermediate step in SLP. This limits the flexibility and generalization of SLP, as gloss annotations are often unavailable and language-specific. Therefore, we present a novel diffusion-based generative approach - Text2Sign Diffusion (Text2SignDiff) for gloss-free SLP. Specifically, a gloss-free latent diffusion model is proposed to generate sign language sequences from noisy latent sign codes and spoken text jointly, reducing the potential error accumulation through a non-autoregressive iterative denoising process. We also design a cross-modal signing aligner that learns a shared latent space to bridge visual and textual content in sign and spoken languages. This alignment supports the conditioned diffusion-based process, enabling more accurate and contextually relevant sign language generation without gloss. Extensive experiments on the commonly used PHOENIX14T and How2Sign datasets demonstrate the effectiveness of our method, achieving the state-of-the-art performance.

☆ A Traditional Approach to Symbolic Piano Continuation

Christian Zhou-Zheng, John Backsund, Dun Li Chan, Alex Coventry, Avid Eslami, Jyotin Goel, Xingwen Han, Danysh Soomro, Galen Wei

We present a traditional approach to symbolic piano music continuation for the MIREX 2025 Symbolic Music Generation challenge. While computational music generation has recently focused on developing large foundation models with sophisticated architectural modifications, we argue that simpler approaches remain more effective for constrained, single-instrument tasks. We thus return to a simple, unaugmented next-token-prediction objective on tokenized raw MIDI, aiming to outperform large foundation models by using better data and better fundamentals. We release model weights and code at https://github.com/christianazinn/mirex2025.

comment: 3 pages, extended abstract, MIREX session at ISMIR 2025 LBD

☆ Gradient Methods with Online Scaling Part II. Practical Aspects

Ya-Chi Chu, Wenzhi Gao, Yinyu Ye, Madeleine Udell

Part I of this work [Gao25] establishes online scaled gradient methods (OSGM), a framework that utilizes online convex optimization to adapt stepsizes in gradient methods. This paper focuses on the practical aspects of OSGM. We leverage the OSGM framework to design new adaptive first-order methods and provide insights into their empirical behavior. The resulting method, OSGM-Best, matches the performance of quasi-Newton variants while requiring less memory and cheaper iterations. We also extend OSGM to nonconvex optimization and outline directions that connect OSGM to existing branches of optimization theory and practice.

☆ Variable Selection Using Relative Importance Rankings

Tien-En Chang, Argon Chen

Although conceptually related, variable selection and relative importance (RI) analysis have been treated quite differently in the literature. While RI is typically used for post-hoc model explanation, this paper explores its potential for variable ranking and filter-based selection before model creation. Specifically, we anticipate strong performance from the RI measures because they incorporate both direct and combined effects of predictors, addressing a key limitation of marginal correlation that ignores dependencies among predictors. We implement and evaluate the RI-based variable selection methods using general dominance (GD), comprehensive relative importance (CRI), and a newly proposed, computationally efficient variant termed CRI.Z. We first demonstrate how the RI measures more accurately rank the variables than the marginal correlation, especially when there are suppressed or weak predictors. We then show that predictive models built on these rankings are highly competitive, often outperforming state-of-the-art methods such as the lasso and relaxed lasso. The proposed RI-based methods are particularly effective in challenging cases involving clusters of highly correlated predictors, a setting known to cause failures in many benchmark methods. Although lasso methods have dominated the recent literature on variable selection, our study reveals that the RI-based method is a powerful and competitive alternative. We believe these underutilized tools deserve greater attention in statistics and machine learning communities. The code is available at: https://github.com/tien-endotchang/RI-variable-selection.

comment: 26 pages, 9 figures

☆ FACTORS: Factorial Approximation for Complementary Two-factor Optimization with Risk-aware Scoring

Dongseok Kim, Wonjun Jeong, Gisung Oh

We propose FACTORS, a framework that combines design of experiments with Shapley decomposition to address performance and stability issues that are sensitive to combinations of training factors. Our approach consistently estimates main effects and two-factor interactions, then integrates them into a risk-adjusted objective function that jointly accounts for uncertainty and cost, enabling reliable selection of configurations under a fixed budget. Effect estimation is implemented through two complementary paths: a plug-in path based on conditional means, and a least-squares path that reconstructs Shapley contributions from samples. These paths are designed to work complementarily even when design density and bias levels differ. By incorporating standardization of estimates, bias correction, and uncertainty quantification, our procedure ensures comparability across heterogeneous factor spaces and designs, while a lightweight search routine yields configurations within practical time even for large factor spaces. On the theoretical side, we provide error decompositions, sample complexity analysis, and upper bounds on optimality gaps. On the interpretive side, we summarize main effects and interactions in map form, highlighting adjustment priorities and safe improvement pathways. Across diverse datasets and design conditions, our approach improves rank preservation and optimal configuration identification, reduces decision-making risks, and offers a tuning foundation that delivers interpretable justification alongside stable performance gains even under budget constraints.

comment: 43 pages, 8 figures

♻ ☆ Non-Linear Model-Based Sequential Decision-Making in Agriculture

Sakshi Arya, Wentao Lin

Sequential decision-making is central to sustainable agricultural management and precision agriculture, where resource inputs must be optimized under uncertainty and over time. However, such decisions must often be made with limited observations, whereas classical bandit and reinforcement learning approaches typically rely on either linear or black-box reward models that may misrepresent domain knowledge or require large amounts of data. We propose a family of \emph{nonlinear, model-based bandit algorithms} that embed domain-specific response curves directly into the exploration-exploitation loop. By coupling (i) principled uncertainty quantification with (ii) closed-form or rapidly computable profit optima, these algorithms achieve sublinear regret and near-optimal sample complexity while preserving interpretability. Theoretical analysis establishes regret and sample complexity bounds, and extensive simulations emulating real-world fertilizer-rate decisions show consistent improvements over both linear and nonparametric baselines (such as linear UCB and $k$-NN UCB) in the low-sample regime, under both well-specified and shape-compatible misspecified models. Because our approach leverages mechanistic insight rather than large data volumes, it is especially suited to resource-constrained settings, supporting sustainable, inclusive, and transparent sequential decision-making across agriculture, environmental management, and allied applications.

♻ ☆ Out-Of-Distribution Detection for Audio-visual Generalized Zero-Shot Learning: A General Framework BMVC 2024

Liuyuan Wen

Generalized Zero-Shot Learning (GZSL) is a challenging task requiring accurate classification of both seen and unseen classes. Within this domain, Audio-visual GZSL emerges as an extremely exciting yet difficult task, given the inclusion of both visual and acoustic features as multi-modal inputs. Existing efforts in this field mostly utilize either embedding-based or generative-based methods. However, generative training is difficult and unstable, while embedding-based methods often encounter domain shift problem. Thus, we find it promising to integrate both methods into a unified framework to leverage their advantages while mitigating their respective disadvantages. Our study introduces a general framework employing out-of-distribution (OOD) detection, aiming to harness the strengths of both approaches. We first employ generative adversarial networks to synthesize unseen features, enabling the training of an OOD detector alongside classifiers for seen and unseen classes. This detector determines whether a test feature belongs to seen or unseen classes, followed by classification utilizing separate classifiers for each feature type. We test our framework on three popular audio-visual datasets and observe a significant improvement comparing to existing state-of-the-art works. Codes can be found in https://github.com/liuyuan-wen/AV-OOD-GZSL.

comment: Accepted to BMVC 2024

♻ ☆ Evaluating the Usability of Microgestures for Text Editing Tasks in Virtual Reality

Xiang Li, Wei He, Per Ola Kristensson

As virtual reality (VR) continues to evolve, traditional input methods such as handheld controllers and gesture systems often face challenges with precision, social accessibility, and user fatigue. These limitations motivate the exploration of microgestures, which promise more subtle, ergonomic, and device-free interactions. We introduce microGEXT, a lightweight microgesture-based system designed for text editing in VR without external sensors, which utilizes small, subtle hand movements to reduce physical strain compared to standard gestures. We evaluated microGEXT in three user studies. In Study 1 ($N=20$), microGEXT reduced overall edit time and fatigue compared to a ray-casting + pinch menu baseline, the default text editing approach in commercial VR systems. Study 2 ($N=20$) found that microGEXT performed well in short text selection tasks but was slower for longer text ranges. In Study 3 ($N=10$), participants found microGEXT intuitive for open-ended information-gathering tasks. Across all studies, microGEXT demonstrated enhanced user experience and reduced physical effort, offering a promising alternative to traditional VR text editing techniques.

comment: 14 pages, IEEE Transactions on Visualization and Computer Graphics

☆ Learning Concave Bid Shading Strategies in Online Auctions via Measure-valued Proximal Optimization

Iman Nodozi, Djordje Gligorijevic, Abhishek Halder

This work proposes a bid shading strategy for first-price auctions as a measure-valued optimization problem. We consider a standard parametric form for bid shading and formulate the problem as convex optimization over the joint distribution of shading parameters. After each auction, the shading parameter distribution is adapted via a regularized Wasserstein-proximal update with a data-driven energy functional. This energy functional is conditional on the context, i.e., on publisher/user attributes such as domain, ad slot type, device, or location. The proposed algorithm encourages the bid distribution to place more weight on values with higher expected surplus, i.e., where the win probability and the value gap are both large. We show that the resulting measure-valued convex optimization problem admits a closed form solution. A numerical example illustrates the proposed method.

☆ Interpretable neural network system identification method for two families of second-order systems based on characteristic curves

Federico J. Gonzalez, Luis P. Lara

Nonlinear system identification often involves a fundamental trade-off between interpretability and flexibility, often requiring the incorporation of physical constraints. We propose a unified data-driven framework that combines the mathematical structure of the governing differential equations with the flexibility of neural networks (NNs). At the core of our approach is the concept of characteristic curves (CCs), which represent individual nonlinear functions (e.g., friction and restoring components) of the system. Each CC is modeled by a dedicated NN, enabling a modular and interpretable representation of the system equation. To demonstrate the versatility of the CC-based formalism, we introduce three identification strategies: (1) SINDy-CC, which extends the sparse regression approach of SINDy by incorporating the mathematical structure of the governing equations as constraints; (2) Poly-CC, which represents each CC using high-degree polynomials; and (3) NN-CC, which uses NNs without requiring prior assumptions about basis functions. Our results show that all three approaches are well-suited for systems with simple polynomial nonlinearities, such as the van der Pol oscillator. In contrast, NN-CC demonstrates superior performance in modeling systems with complex nonlinearities and discontinuities, such as those observed in stick-slip systems. The key contribution of this work is to demonstrate that the CC-based framework, particularly the NN-CC approach, can capture complex nonlinearities while maintaining interpretability through the explicit representation of the CCs. This balance makes it well-suited for modeling systems with discontinuities and complex nonlinearities that are challenging to assess using traditional polynomial or sparse regression methods, providing a powerful tool for nonlinear system identification.

☆ Optimal Multimarginal Schrödinger Bridge: Minimum Spanning Tree over Measure-valued Vertices

Georgiy A. Bondar, Abhishek Halder

The Multimarginal Schr\"odinger Bridge (MSB) finds the optimal coupling among a collection of random vectors with known statistics and a known correlation structure. In the MSB formulation, this correlation structure is specified \emph{a priori} as an undirected connected graph with measure-valued vertices. In this work, we formulate and solve the problem of finding the optimal MSB in the sense we seek the optimal coupling over all possible graph structures. We find that computing the optimal MSB amounts to solving the minimum spanning tree problem over measure-valued vertices. We show that the resulting problem can be solved in two steps. The first step constructs a complete graph with edge weight equal to a sum of the optimal value of the corresponding bimarginal SB and the entropies of the endpoints. The second step solves a standard minimum spanning tree problem over that complete weighted graph. Numerical experiments illustrate the proposed solution.

☆ pySigLib -- Fast Signature-Based Computations on CPU and GPU

Daniil Shmelev, Cristopher Salvi

Signature-based methods have recently gained significant traction in machine learning for sequential data. In particular, signature kernels have emerged as powerful discriminators and training losses for generative models on time-series, notably in quantitative finance. However, existing implementations do not scale to the dataset sizes and sequence lengths encountered in practice. We present pySigLib, a high-performance Python library offering optimised implementations of signatures and signature kernels on CPU and GPU, fully compatible with PyTorch's automatic differentiation. Beyond an efficient software stack for large-scale signature-based computation, we introduce a novel differentiation scheme for signature kernels that delivers accurate gradients at a fraction of the runtime of existing libraries.

☆ Understanding Outer Optimizers in Local SGD: Learning Rates, Momentum, and Acceleration

Ahmed Khaled, Satyen Kale, Arthur Douillard, Chi Jin, Rob Fergus, Manzil Zaheer

Modern machine learning often requires training with large batch size, distributed data, and massively parallel compute hardware (like mobile and other edge devices or distributed data centers). Communication becomes a major bottleneck in such settings but methods like Local Stochastic Gradient Descent (Local SGD) show great promise in reducing this additional communication overhead. Local SGD consists of three parts: a local optimization process, an aggregation mechanism, and an outer optimizer that uses the aggregated updates from the nodes to produce a new model. While there exists an extensive literature on understanding the impact of hyperparameters in the local optimization process, the choice of outer optimizer and its hyperparameters is less clear. We study the role of the outer optimizer in Local SGD, and prove new convergence guarantees for the algorithm. In particular, we show that tuning the outer learning rate allows us to (a) trade off between optimization error and stochastic gradient noise variance, and (b) make up for ill-tuning of the inner learning rate. Our theory suggests that the outer learning rate should sometimes be set to values greater than $1$. We extend our results to settings where we use momentum in the outer optimizer, and we show a similar role for the momentum-adjusted outer learning rate. We also study acceleration in the outer optimizer and show that it improves the convergence rate as a function of the number of communication rounds, improving upon the convergence rate of prior algorithms that apply acceleration locally. Finally, we also introduce a novel data-dependent analysis of Local SGD that yields further insights on outer learning rate tuning. We conduct comprehensive experiments with standard language models and various outer optimizers to validate our theory.

☆ A Computable Measure of Suboptimality for Entropy-Regularised Variational Objectives

Clémentine Chazal, Heishiro Kanagawa, Zheyang Shen, Anna Korba, Chris. J. Oates

Several emerging post-Bayesian methods target a probability distribution for which an entropy-regularised variational objective is minimised. This increased flexibility introduces a computational challenge, as one loses access to an explicit unnormalised density for the target. To mitigate this difficulty, we introduce a novel measure of suboptimality called 'gradient discrepancy', and in particular a 'kernel gradient discrepancy' (KGD) that can be explicitly computed. In the standard Bayesian context, KGD coincides with the kernel Stein discrepancy (KSD), and we obtain a novel charasterisation of KSD as measuring the size of a variational gradient. Outside this familiar setting, KGD enables novel sampling algorithms to be developed and compared, even when unnormalised densities cannot be obtained. To illustrate this point several novel algorithms are proposed, including a natural generalisation of Stein variational gradient descent, with applications to mean-field neural networks and prediction-centric uncertainty quantification presented. On the theoretical side, our principal contribution is to establish sufficient conditions for desirable properties of KGD, such as continuity and convergence control.

☆ Differentially Private Decentralized Dataset Synthesis Through Randomized Mixing with Correlated Noise

Utsab Saha, Tanvir Muntakim Tonoy, Hafiz Imtiaz

In this work, we explore differentially private synthetic data generation in a decentralized-data setting by building on the recently proposed Differentially Private Class-Centric Data Aggregation (DP-CDA). DP-CDA synthesizes data in a centralized setting by mixing multiple randomly-selected samples from the same class and injecting carefully calibrated Gaussian noise, ensuring ({\epsilon}, {\delta})-differential privacy. When deployed in a decentralized or federated setting, where each client holds only a small partition of the data, DP-CDA faces new challenges. The limited sample size per client increases the sensitivity of local computations, requiring higher noise injection to maintain the differential privacy guarantee. This, in turn, leads to a noticeable degradation in the utility compared to the centralized setting. To mitigate this issue, we integrate the Correlation-Assisted Private Estimation (CAPE) protocol into the federated DP-CDA framework and propose CAPE Assisted Federated DP-CDA algorithm. CAPE enables limited collaboration among the clients by allowing them to generate jointly distributed (anti-correlated) noise that cancels out in aggregate, while preserving privacy at the individual level. This technique significantly improves the privacy-utility trade-off in the federated setting. Extensive experiments on MNIST and FashionMNIST datasets demonstrate that the proposed CAPE Assisted Federated DP-CDA approach can achieve utility comparable to its centralized counterpart under some parameter regime, while maintaining rigorous differential privacy guarantees.

comment: This work has been submitted to the IEEE for possible publication

☆ Flow Straight and Fast in Hilbert Space: Functional Rectified Flow

Jianxin Zhang, Clayton Scott

Many generative models originally developed in finite-dimensional Euclidean space have functional generalizations in infinite-dimensional settings. However, the extension of rectified flow to infinite-dimensional spaces remains unexplored. In this work, we establish a rigorous functional formulation of rectified flow in an infinite-dimensional Hilbert space. Our approach builds upon the superposition principle for continuity equations in an infinite-dimensional space. We further show that this framework extends naturally to functional flow matching and functional probability flow ODEs, interpreting them as nonlinear generalizations of rectified flow. Notably, our extension to functional flow matching removes the restrictive measure-theoretic assumptions in the existing theory of \citet{kerrigan2024functional}. Furthermore, we demonstrate experimentally that our method achieves superior performance compared to existing functional generative models.

☆ Why does your graph neural network fail on some graphs? Insights from exact generalisation error

Nil Ayday, Mahalakshmi Sabanayagam, Debarghya Ghoshdastidar

Graph Neural Networks (GNNs) are widely used in learning on graph-structured data, yet a principled understanding of why they succeed or fail remains elusive. While prior works have examined architectural limitations such as over-smoothing and over-squashing, these do not explain what enables GNNs to extract meaningful representations or why performance varies drastically between similar architectures. These questions are related to the role of generalisation: the ability of a model to make accurate predictions on unlabelled data. Although several works have derived generalisation error bounds for GNNs, these are typically loose, restricted to a single architecture, and offer limited insight into what governs generalisation in practice. In this work, we take a different approach by deriving the exact generalisation error for GNNs in a transductive fixed-design setting through the lens of signal processing. From this viewpoint, GNNs can be interpreted as graph filter operators that act on node features via the graph structure. By focusing on linear GNNs while allowing non-linearity in the graph filters, we derive the first exact generalisation error for a broad range of GNNs, including convolutional, PageRank-based, and attention-based models. The exact characterisation of the generalisation error reveals that only the aligned information between node features and graph structure contributes to generalisation. Furthermore, we quantify the effect of homophily on generalisation. Our work provides a framework that explains when and why GNNs can effectively leverage structural and feature information, offering practical guidance for model selection.

☆ Repulsive Monte Carlo on the sphere for the sliced Wasserstein distance

Vladimir Petrovic, Rémi Bardenet, Agnès Desolneux

In this paper, we consider the problem of computing the integral of a function on the unit sphere, in any dimension, using Monte Carlo methods. Although the methods we present are general, our guiding thread is the sliced Wasserstein distance between two measures on $\mathbb{R}^d$, which is precisely an integral on the $d$-dimensional sphere. The sliced Wasserstein distance (SW) has gained momentum in machine learning either as a proxy to the less computationally tractable Wasserstein distance, or as a distance in its own right, due in particular to its built-in alleviation of the curse of dimensionality. There has been recent numerical benchmarks of quadratures for the sliced Wasserstein, and our viewpoint differs in that we concentrate on quadratures where the nodes are repulsive, i.e. negatively dependent. Indeed, negative dependence can bring variance reduction when the quadrature is adapted to the integration task. Our first contribution is to extract and motivate quadratures from the recent literature on determinantal point processes (DPPs) and repelled point processes, as well as repulsive quadratures from the literature specific to the sliced Wasserstein distance. We then numerically benchmark these quadratures. Moreover, we analyze the variance of the UnifOrtho estimator, an orthogonal Monte Carlo estimator. Our analysis sheds light on UnifOrtho's success for the estimation of the sliced Wasserstein in large dimensions, as well as counterexamples from the literature. Our final recommendation for the computation of the sliced Wasserstein distance is to use randomized quasi-Monte Carlo in low dimensions and \emph{UnifOrtho} in large dimensions. DPP-based quadratures only shine when quasi-Monte Carlo also does, while repelled quadratures show moderate variance reduction in general, but more theoretical effort is needed to make them robust.

☆ A Smooth Computational Transition in Tensor PCA

Zhangsong Li

We propose an efficient algorithm for tensor PCA based on counting a specific family of weighted hypergraphs. For the order-$p$ tensor PCA problem where $p \geq 3$ is a fixed integer, we show that when the signal-to-noise ratio is $\lambda n^{-\frac{p}{4}}$ where $\lambda=\Omega(1)$, our algorithm succeeds and runs in time $n^{C+o(1)}$ where $C=C(\lambda)$ is a constant depending on $\lambda$. This algorithm improves a poly-logarithmic factor compared to previous algorithms based on the Sum-of-Squares hierarchy \cite{HSS15} or based on the Kikuchi hierarchy in statistical physics \cite{WEM19}. Furthermore, our result shows a smooth tradeoff between the signal-to-noise ratio and the computational cost in this problem, thereby confirming a conjecture posed in \cite{KWB22}.

comment: 49 pages, 2 figures

♻ ☆ Simulation-Based Sensitivity Analysis in Optimal Treatment Regimes and Causal Decomposition with Individualized Interventions

Soojin Park, Suyeon Kang, Chioun Lee

Causal decomposition analysis aims to assess the effect of modifying risk factors on reducing social disparities in outcomes. Recently, this analysis has incorporated individual characteristics when modifying risk factors by utilizing optimal treatment regimes (OTRs). Since the newly defined individualized effects rely on the no omitted confounding assumption, developing sensitivity analyses to account for potential omitted confounding is essential. Moreover, OTRs and individualized effects are primarily based on binary risk factors, and no formal approach currently exists to benchmark the strength of omitted confounding using observed covariates for binary risk factors. To address this gap, we extend a simulation-based sensitivity analysis that simulates unmeasured confounders, addressing two sources of bias emerging from deriving OTRs and estimating individualized effects. Additionally, we propose a formal bounding strategy that benchmarks the strength of omitted confounding for binary risk factors. Using the High School Longitudinal Study 2009 (HSLS:09), we demonstrate this sensitivity analysis and benchmarking method.

comment: 42 pages

♻ ☆ Understanding Model Calibration -- A gentle introduction and visual exploration of calibration and the expected calibration error (ECE)

Maja Pavlovic

To be considered reliable, a model must be calibrated so that its confidence in each decision closely reflects its true outcome. In this blogpost we'll take a look at the most commonly used definition for calibration and then dive into a frequently used evaluation measure for model calibration. We'll then cover some of the drawbacks of this measure and how these surfaced the need for additional notions of calibration, which require their own new evaluation measures. This post is not intended to be an in-depth dissection of all works on calibration, nor does it focus on how to calibrate models. Instead, it is meant to provide a gentle introduction to the different notions and their evaluation measures as well as to re-highlight some issues with a measure that is still widely used to evaluate calibration.

comment: https://openreview.net/forum?id=BxBeCjQd2y

♻ ☆ Weighted Levenberg-Marquardt methods for fitting multichannel nuclear cross section data

M. Imbrišak, A. E. Lovell, M. R. Mumpower

We present an extension of the Levenberg-Marquardt algorithm for fitting multichannel nuclear cross section data. Our approach offers a practical and robust alternative to conventional trust-region methods for analyzing experimental data. The CoH$_3$ code, based on the Hauser-Feshbach statistical model, involves a large number of interdependent parameters, making optimization challenging due to the presence of "sloppy" directions in parameter space. To address the uneven distribution of experimental data across reaction channels, we construct a weighted Fisher Information Metric by integrating prior distributions over dataset weights. This framework enables a more balanced treatment of heterogeneous data, improving both parameter estimation and convergence robustness. We show that the resulting weighted Levenberg-Marquardt method yields more physically consistent fits for both raw and smoothed datasets, using experimental data for ${}^{148}$Sm as a representative example. Additionally, we introduce a geometric scaling strategy to accelerate convergence -- a method based on the local geometry of the manifold.

comment: 14 pages, 10 figures, changed email address

♻ ☆ On Regression in Extreme Regions

Stephan Clémençon, Nathan Huet, Anne Sabourin

We establish a statistical learning theoretical framework aimed at extrapolation, or out-of-domain generalization, on the unobserved tails of covariates in continuous regression problems. Our strategy involves performing statistical regression on a subsample of observations with continuous labels that are the furthest away from the origin, focusing specifically on their angular components. The underlying assumptions of our approach are grounded in the theory of multivariate regular variation, a cornerstone of extreme value theory. We address the stylized problem of nonparametric least squares regression with predictors chosen from a Vapnik-Chervonenkis class. This work contributes to a broader initiative to develop statistical learning theoretical foundations for supervised learning strategies that enhance performance on the supposedly heavy tails of covariates. Previous efforts in this area have focused exclusively on binary classification on extreme covariates. Although the continuous target setting necessitates different techniques and regularity assumptions, our main results echo findings from earlier studies. We quantify the predictive performance on tail regions in terms of excess risk, presenting it as a finite sample risk bound with a clear bias-variance decomposition. Numerical experiments with simulated and real data illustrate our theoretical findings.

comment: 30 pages (main paper), 12 pages (appendix), 3 figures, 2 tables. Accepted for publication in EJS

♻ ☆ Uncertainty Modeling in Graph Neural Networks via Stochastic Differential Equations ICLR 2025

Richard Bergna, Sergio Calvo-Ordoñez, Felix L. Opolka, Pietro Liò, Jose Miguel Hernandez-Lobato

We propose a novel Stochastic Differential Equation (SDE) framework to address the problem of learning uncertainty-aware representations for graph-structured data. While Graph Neural Ordinary Differential Equations (GNODEs) have shown promise in learning node representations, they lack the ability to quantify uncertainty. To address this, we introduce Latent Graph Neural Stochastic Differential Equations (LGNSDE), which enhance GNODE by embedding randomness through a Bayesian prior-posterior mechanism for epistemic uncertainty and Brownian motion for aleatoric uncertainty. By leveraging the existence and uniqueness of solutions to graph-based SDEs, we prove that the variance of the latent space bounds the variance of model outputs, thereby providing theoretically sensible guarantees for the uncertainty estimates. Furthermore, we show mathematically that LGNSDEs are robust to small perturbations in the input, maintaining stability over time. Empirical results across several benchmarks demonstrate that our framework is competitive in out-of-distribution detection, robustness to noise, and active learning, underscoring the ability of LGNSDEs to quantify uncertainty reliably. Code is available at \href{https://github.com/Richard-Bergna/GraphNeuralSDE}{\texttt{github.com/Richard-Bergna/GraphNeuralSDE}}.

comment: Accepted at ICLR 2025 as Spotlight. 18 pages including appendix

♻ ☆ Zero-inflation in the Multivariate Poisson Lognormal Family

Bastien Batardière, Julien Chiquet, François Gindraud, Mahendra Mariadassou

Analyzing high-dimensional count data is a challenge and statistical model-based approaches provide an adequate and efficient framework that preserves explainability. The (multivariate) Poisson-Log-Normal (PLN) model is one such model: it assumes count data are driven by an underlying structured latent Gaussian variable, so that the dependencies between counts solely stems from the latent dependencies. However PLN doesn't account for zero-inflation, a feature frequently observed in real-world datasets. Here we introduce the Zero-Inflated PLN (ZIPLN) model, adding a multivariate zero-inflated component to the model, as an additional Bernoulli latent variable. The Zero-Inflation can be fixed, site-specific, feature-specific or depends on covariates. We estimate model parameters using variational inference that scales up to datasets with a few thousands variables and compare two approximations: (i) independent Gaussian and Bernoulli variational distributions or (ii) Gaussian variational distribution conditioned on the Bernoulli one. The method is assessed on synthetic data and the efficiency of ZIPLN is established even when zero-inflation concerns up to 90% of the observed counts. We then apply both ZIPLN and PLN to a cow microbiome dataset, containing 90.6% of zeroes. Accounting for zero-inflation significantly increases log-likelihood and reduces dispersion in the latent space, thus leading to improved group discrimination.

comment: 26 pages including appendices. 7 figures, 2 tables

♻ ☆ Prior shift estimation for positive unlabeled data through the lens of kernel embedding

Jan Mielniczuk, Wojciech Rejchel, Paweł Teisseyre

We study estimation of a class prior for unlabeled target samples which possibly differs from that of source population. Moreover, it is assumed that the source data is partially observable: only samples from the positive class and from the whole population are available (PU learning scenario). We introduce a novel direct estimator of a class prior which avoids estimation of posterior probabilities in both populations and has a simple geometric interpretation. It is based on a distribution matching technique together with kernel embedding in a Reproducing Kernel Hilbert Space and is obtained as an explicit solution to an optimisation task. We establish its asymptotic consistency as well as an explicit non-asymptotic bound on its deviation from the unknown prior, which is calculable in practice. We study finite sample behaviour for synthetic and real data and show that the proposal works consistently on par or better than its competitors.

♻ ☆ When Pattern-by-Pattern Works: Theoretical and Empirical Insights for Logistic Models with Missing Values

Christophe Muller, Erwan Scornet, Julie Josse

Predicting a response with partially missing inputs remains a challenging task even in parametric models, since parameter estimation in itself is not sufficient to predict on partially observed inputs. Several works study prediction in linear models. In this paper, we focus on logistic models, which present their own difficulties. From a theoretical perspective, we prove that a Pattern-by-Pattern strategy (PbP), which learns one logistic model per missingness pattern, accurately approximates Bayes probabilities in various missing data scenarios (MCAR, MAR and MNAR). Empirically, we thoroughly compare various methods (constant and iterative imputations, complete case analysis, PbP, and an EM algorithm) across classification, probability estimation, calibration, and parameter inference. Our analysis provides a comprehensive view on the logistic regression with missing values. It reveals that mean imputation can be used as baseline for low sample sizes, and improved performance is obtained via nonlinear multiple iterative imputation techniques with the labels (MICE.RF.Y). For large sample sizes, PbP is the best method for Gaussian mixtures, and we recommend MICE.RF.Y in presence of nonlinear features.

♻ ☆ Soft Diamond Regularizers for Deep Learning

Olaoluwa Adigun, Bart Kosko

This chapter presents the new family of soft diamond synaptic regularizers based on thick-tailed symmetric alpha stable $S{\alpha}S$ probability bell curves. These new parametrized weight priors improved deep-learning performance on image and language-translation test sets and increased the sparsity of the trained weights. They outperformed the state-of-the-art hard-diamond Laplacian regularizer of sparse lasso regression and classification. The $S{\alpha}S$ synaptic weight priors have power-law bell-curve tails that are thicker than the thin exponential tails of Gaussian bell curves that underly ridge regularizers. Their tails get thicker as the $\alpha$ parameter decreases. These thicker tails model more impulsive behavior and allow for occasional distant search in synaptic weight spaces of extremely high dimension. The geometry of their constraint sets has a diamond shape. The shape varies from a circle to a star or diamond that depends on the $\alpha$ tail thickness and dispersion of the $S{\alpha}S$ weight prior. These $S{\alpha}S$ bell curves lack a closed form in general and this makes direct training computationally intensive. We removed this computational bottleneck by using a precomputed look-up table. We tested the soft diamond regularizers with deep neural classifiers on both image test sets and German-to-English language translation. The image simulations used the three datasets CIFAR-10, CIFAR-100, and Caltech-256. The regularizers improved the accuracy and sparsity of the classifiers. We also tested with deep neural machine-translation models on the IWSLT-2016 Evaluation dataset for German-to-English text translation. They also outperformed ridge regularizers and lasso regularizers. These findings recommend the sub-Cauchy $\alpha = 0.5$ soft diamond regularizer as a competitive and sparse regularizer for large-scale machine learning.

comment: 25 pages, 15 figures. This version extends the earlier version titled "Training Deep Neural Classifiers with Soft Diamond Regularizers"

♻ ☆ Integrative Variational Autoencoders for Generative Modeling of an Image Outcome with Multiple Input Images

Bowen Lei, Yeseul Jeon, Rajarshi Guhaniyogi, Aaron Scheffler, Bani Mallick, Alzheimer's Disease Neuroimaging Initiatives

Understanding relationships across multiple imaging modalities is central to neuroimaging research. We introduce the Integrative Variational Autoencoder (InVA), the first hierarchical VAE framework for image-on-image regression in multimodal neuroimaging. Unlike standard VAEs, which are not designed for predictive integration across modalities, InVA models outcome images as functions of both shared and modality-specific features. This flexible, data-driven approach avoids rigid assumptions of classical tensor regression and outperforms conventional VAEs and nonlinear models such as BART. As a key application, InVA accurately predicts costly PET scans from structural MRI, offering an efficient and powerful tool for multimodal neuroimaging.

♻ ☆ Sufficient Invariant Learning for Distribution Shift CVPR 2025

Taero Kim, Subeen Park, Sungjun Lim, Yonghan Jung, Krikamol Muandet, Kyungwoo Song

Learning robust models under distribution shifts between training and test datasets is a fundamental challenge in machine learning. While learning invariant features across environments is a popular approach, it often assumes that these features are fully observed in both training and test sets, a condition frequently violated in practice. When models rely on invariant features absent in the test set, their robustness in new environments can deteriorate. To tackle this problem, we introduce a novel learning principle called the Sufficient Invariant Learning (SIL) framework, which focuses on learning a sufficient subset of invariant features rather than relying on a single feature. After demonstrating the limitation of existing invariant learning methods, we propose a new algorithm, Adaptive Sharpness-aware Group Distributionally Robust Optimization (ASGDRO), to learn diverse invariant features by seeking common flat minima across the environments. We theoretically demonstrate that finding a common flat minima enables robust predictions based on diverse invariant features. Empirical evaluations on multiple datasets, including our new benchmark, confirm ASGDRO's robustness against distribution shifts, highlighting the limitations of existing methods.

comment: Accepted by CVPR 2025. Corresponding author: Kyungwoo Song

♻ ☆ PCGBandit: One-shot acceleration of transient PDE solvers via online-learned preconditioners

Mikhail Khodak, Min Ki Jung, Brian Wynne, Edmond Chow, Egemen Kolemen

Data-driven acceleration of scientific computing workflows has been a high-profile aim of machine learning (ML) for science, with numerical simulation of transient partial differential equations (PDEs) being one of the main applications. The focus thus far has been on methods that require classical simulations to train, which when combined with the data-hungriness and optimization challenges of neural networks has caused difficulties in demonstrating a convincing advantage against strong classical baselines. We consider an alternative paradigm in which the learner uses a classical solver's own data to accelerate it, enabling a one-shot speedup of the simulation. Concretely, since transient PDEs often require solving a sequence of related linear systems, the feedback from repeated calls to a linear solver such as preconditioned conjugate gradient (PCG) can be used by a bandit algorithm to online-learn an adaptive sequence of solver configurations (e.g. preconditioners). The method we develop, PCGBandit, is implemented directly on top of the popular open source software OpenFOAM, which we use to show its effectiveness on a set of fluid and magnetohydrodynamics (MHD) problems.

comment: code available at https://github.com/mkhodak/PCGBandit

♻ ☆ Constructive Universal Approximation and Sure Convergence for Multi-Layer Neural Networks

Chien-Ming Chi

We propose o1Neuro, a new neural network model built on sparse indicator activation neurons, with two key statistical properties. (1) Constructive universal approximation: At the population level, a deep o1Neuro can approximate any measurable function of $\boldsymbol{X}$, while a shallow o1Neuro suffices for additive models with two-way interaction components, including XOR and univariate terms, assuming $\boldsymbol{X} \in [0,1]^p$ has bounded density. Combined with prior work showing that a single-hidden-layer non-sparse network is a universal approximator, this highlights a trade-off between activation sparsity and network depth in approximation capability. (2) Sure convergence: At the sample level, the optimization of o1Neuro reaches an optimal model with probability approaching one after sufficiently many update rounds, and we provide an example showing that the required number of updates is well bounded under linear data-generating models. Empirically, o1Neuro is compared with XGBoost, Random Forests, and TabNet for learning complex regression functions with interactions, demonstrating superior predictive performance on several benchmark datasets from OpenML and the UCI Machine Learning Repository with $n = 10000$, as well as on synthetic datasets with $100 \le n \le 20000$.

comment: 34 pages, 3 figures, 7 tables

☆ In-Loop Filtering Using Learned Look-Up Tables for Video Coding

Zhuoyuan Li, Jiacheng Li, Yao Li, Jialin Li, Li Li, Dong Liu, Feng Wu

In-loop filtering (ILF) is a key technology in video coding standards to reduce artifacts and enhance visual quality. Recently, neural network-based ILF schemes have achieved remarkable coding gains, emerging as a powerful candidate for next-generation video coding standards. However, the use of deep neural networks (DNN) brings significant computational and time complexity or high demands for dedicated hardware, making it challenging for general use. To address this limitation, we study a practical ILF solution by adopting look-up tables (LUTs). After training a DNN with a restricted reference range for ILF, all possible inputs are traversed, and the output values of the DNN are cached into LUTs. During the coding process, the filtering process is performed by simply retrieving the filtered pixel through locating the input pixels and interpolating between the cached values, instead of relying on heavy inference computations. In this paper, we propose a universal LUT-based ILF framework, termed LUT-ILF++. First, we introduce the cooperation of multiple kinds of filtering LUTs and propose a series of customized indexing mechanisms to enable better filtering reference perception with limited storage consumption. Second, we propose the cross-component indexing mechanism to enable the filtering of different color components jointly. Third, in order to make our solution practical for coding uses, we propose the LUT compaction scheme to enable the LUT pruning, achieving a lower storage cost of the entire solution. The proposed framework is implemented in the VVC reference software. Experimental results show that the proposed framework achieves on average 0.82%/2.97%/1.63% and 0.85%/4.11%/2.06% bitrate reduction for common test sequences, under the AI and RA configurations, respectively. Compared to DNN-based solutions, our proposed solution has much lower time complexity and storage cost.

comment: 25 pages

☆ Efficient Transformer-Based Piano Transcription With Sparse Attention Mechanisms

Weixing Wei, Kazuyoshi Yoshii

This paper investigates automatic piano transcription based on computationally-efficient yet high-performant variants of the Transformer that can capture longer-term dependency over the whole musical piece. Recently, transformer-based sequence-to-sequence models have demonstrated excellent performance in piano transcription. These models, however, fail to deal with the whole piece at once due to the quadratic complexity of the self-attention mechanism, and music signals are thus typically processed in a sliding-window manner in practice. To overcome this limitation, we propose an efficient architecture with sparse attention mechanisms. Specifically, we introduce sliding-window self-attention mechanisms for both the encoder and decoder, and a hybrid global-local cross-attention mechanism that attends to various spans according to the MIDI token types. We also use a hierarchical pooling strategy between the encoder and decoder to further reduce computational load. Our experiments on the MAESTRO dataset showed that the proposed model achieved a significant reduction in computational cost and memory usage, accelerating inference speed, while maintaining transcription performance comparable to the full-attention baseline. This allows for training with longer audio contexts on the same hardware, demonstrating the viability of sparse attention for building efficient and high-performance piano transcription systems. The code is available at https://github.com/WX-Wei/efficient-seq2seq-piano-trans.

comment: Accepted by APSIPA 2025

☆ Can Multimodal LLMs See Materials Clearly? A Multimodal Benchmark on Materials Characterization

Zhengzhao Lai, Youbin Zheng, Zhenyang Cai, Haonan Lyu, Jinpu Yang, Hongqing Liang, Yan Hu, Benyou Wang

Materials characterization is fundamental to acquiring materials information, revealing the processing-microstructure-property relationships that guide material design and optimization. While multimodal large language models (MLLMs) have recently shown promise in generative and predictive tasks within materials science, their capacity to understand real-world characterization imaging data remains underexplored. To bridge this gap, we present MatCha, the first benchmark for materials characterization image understanding, comprising 1,500 questions that demand expert-level domain expertise. MatCha encompasses four key stages of materials research comprising 21 distinct tasks, each designed to reflect authentic challenges faced by materials scientists. Our evaluation of state-of-the-art MLLMs on MatCha reveals a significant performance gap compared to human experts. These models exhibit degradation when addressing questions requiring higher-level expertise and sophisticated visual perception. Simple few-shot and chain-of-thought prompting struggle to alleviate these limitations. These findings highlight that existing MLLMs still exhibit limited adaptability to real-world materials characterization scenarios. We hope MatCha will facilitate future research in areas such as new material discovery and autonomous scientific agents. MatCha is available at https://github.com/FreedomIntelligence/MatCha.

☆ Towards Better Dental AI: A Multimodal Benchmark and Instruction Dataset for Panoramic X-ray Analysis

Jing Hao, Yuxuan Fan, Yanpeng Sun, Kaixin Guo, Lizhuo Lin, Jinrong Yang, Qi Yong H. Ai, Lun M. Wong, Hao Tang, Kuo Feng Hung

Recent advances in large vision-language models (LVLMs) have demonstrated strong performance on general-purpose medical tasks. However, their effectiveness in specialized domains such as dentistry remains underexplored. In particular, panoramic X-rays, a widely used imaging modality in oral radiology, pose interpretative challenges due to dense anatomical structures and subtle pathological cues, which are not captured by existing medical benchmarks or instruction datasets. To this end, we introduce MMOral, the first large-scale multimodal instruction dataset and benchmark tailored for panoramic X-ray interpretation. MMOral consists of 20,563 annotated images paired with 1.3 million instruction-following instances across diverse task types, including attribute extraction, report generation, visual question answering, and image-grounded dialogue. In addition, we present MMOral-Bench, a comprehensive evaluation suite covering five key diagnostic dimensions in dentistry. We evaluate 64 LVLMs on MMOral-Bench and find that even the best-performing model, i.e., GPT-4o, only achieves 41.45% accuracy, revealing significant limitations of current models in this domain. To promote the progress of this specific domain, we also propose OralGPT, which conducts supervised fine-tuning (SFT) upon Qwen2.5-VL-7B with our meticulously curated MMOral instruction dataset. Remarkably, a single epoch of SFT yields substantial performance enhancements for LVLMs, e.g., OralGPT demonstrates a 24.73% improvement. Both MMOral and OralGPT hold significant potential as a critical foundation for intelligent dentistry and enable more clinically impactful multimodal AI systems in the dental field. The dataset, model, benchmark, and evaluation suite are available at https://github.com/isbrycee/OralGPT.

comment: 40 pages, 26 figures, 9 tables

☆ MarkDiffusion: An Open-Source Toolkit for Generative Watermarking of Latent Diffusion Models

Leyi Pan, Sheng Guan, Zheyu Fu, Luyang Si, Zian Wang, Xuming Hu, Irwin King, Philip S. Yu, Aiwei Liu, Lijie Wen

We introduce MarkDiffusion, an open-source Python toolkit for generative watermarking of latent diffusion models. It comprises three key components: a unified implementation framework for streamlined watermarking algorithm integrations and user-friendly interfaces; a mechanism visualization suite that intuitively showcases added and extracted watermark patterns to aid public understanding; and a comprehensive evaluation module offering standard implementations of 24 tools across three essential aspects - detectability, robustness, and output quality - plus 8 automated evaluation pipelines. Through MarkDiffusion, we seek to assist researchers, enhance public awareness and engagement in generative watermarking, and promote consensus while advancing research and applications.

comment: 23 pages, 13 figures, 5 tables

☆ MoLEx: Mixture of LoRA Experts in Speech Self-Supervised Models for Audio Deepfake Detection

Zihan Pan, Sailor Hardik Bhupendra, Jinyang Wu

While self-supervised learning (SSL)-based models have boosted audio deepfake detection accuracy, fully finetuning them is computationally expensive. To address this, we propose a parameter-efficient framework that combines Low-Rank Adaptation with a Mixture-of-Experts router, called Mixture of LoRA Experts (MoLEx). It preserves pre-trained knowledge of SSL models while efficiently finetuning only selected experts, reducing training costs while maintaining robust performance. The observed utility of experts during inference shows the router reactivates the same experts for similar attacks but switches to other experts for novel spoofs, confirming MoLEx's domain-aware adaptability. MoLEx additionally offers flexibility for domain adaptation by allowing extra experts to be trained without modifying the entire model. We mainly evaluate our approach on the ASVSpoof 5 dataset and achieve the state-of-the-art (SOTA) equal error rate (EER) of 5.56% on the evaluation set without augmentation.

☆ Data-driven approximation of transfer operators for mean-field stochastic differential equations

Eirini Ioannou, Stefan Klus, Gonçalo dos Reis

Mean-field stochastic differential equations, also called McKean--Vlasov equations, are the limiting equations of interacting particle systems with fully symmetric interaction potential. Such systems play an important role in a variety of fields ranging from biology and physics to sociology and economics. Global information about the behavior of complex dynamical systems can be obtained by analyzing the eigenvalues and eigenfunctions of associated transfer operators such as the Perron--Frobenius operator and the Koopman operator. In this paper, we extend transfer operator theory to McKean--Vlasov equations and show how extended dynamic mode decomposition and the Galerkin projection methodology can be used to compute finite-dimensional approximations of these operators, which allows us to compute spectral properties and thus to identify slowly evolving spatiotemporal patterns or to detect metastable sets. The results will be illustrated with the aid of several guiding examples and benchmark problems including the Cormier model, the Kuramoto model, and a three-dimensional generalization of the Kuramoto model.

☆ An Information-Theoretic Framework for Credit Risk Modeling: Unifying Industry Practice with Statistical Theory for Fair and Interpretable Scorecards

Agus Sudjianto, Denis Burakov

Credit risk modeling relies extensively on Weight of Evidence (WoE) and Information Value (IV) for feature engineering, and Population Stability Index (PSI) for drift monitoring, yet their theoretical foundations remain disconnected. We establish a unified information-theoretic framework revealing these industry-standard metrics as instances of classical information divergences. Specifically, we prove that IV exactly equals PSI (Jeffreys divergence) computed between good and bad credit outcomes over identical bins. Through the delta method applied to WoE transformations, we derive standard errors for IV and PSI, enabling formal hypothesis testing and probabilistic fairness constraints for the first time. We formalize credit modeling's inherent performance-fairness trade-off as maximizing IV for predictive power while minimizing IV for protected attributes. Using automated binning with depth-1 XGBoost stumps, we compare three encoding strategies: logistic regression with one-hot encoding, WoE transformation, and constrained XGBoost. All methods achieve comparable predictive performance (AUC 0.82-0.84), demonstrating that principled, information-theoretic binning outweighs encoding choice. Mixed-integer programming traces Pareto-efficient solutions along the performance-fairness frontier with uncertainty quantification. This framework bridges theory and practice, providing the first rigorous statistical foundation for widely-used credit risk metrics while offering principled tools for balancing accuracy and fairness in regulated environments.

☆ Sparse Polyak: an adaptive step size rule for high-dimensional M-estimation

Tianqi Qiao, Marie Maros

We propose and study Sparse Polyak, a variant of Polyak's adaptive step size, designed to solve high-dimensional statistical estimation problems where the problem dimension is allowed to grow much faster than the sample size. In such settings, the standard Polyak step size performs poorly, requiring an increasing number of iterations to achieve optimal statistical precision-even when, the problem remains well conditioned and/or the achievable precision itself does not degrade with problem size. We trace this limitation to a mismatch in how smoothness is measured: in high dimensions, it is no longer effective to estimate the Lipschitz smoothness constant. Instead, it is more appropriate to estimate the smoothness restricted to specific directions relevant to the problem (restricted Lipschitz smoothness constant). Sparse Polyak overcomes this issue by modifying the step size to estimate the restricted Lipschitz smoothness constant. We support our approach with both theoretical analysis and numerical experiments, demonstrating its improved performance.

☆ Low-degree lower bounds via almost orthonormal bases

Alexandra Carpentier, Simone Maria Giancola, Christophe Giraud, Nicolas Verzelen

Low-degree polynomials have emerged as a powerful paradigm for providing evidence of statistical-computational gaps across a variety of high-dimensional statistical models [Wein25]. For detection problems -- where the goal is to test a planted distribution $\mathbb{P}'$ against a null distribution $\mathbb{P}$ with independent components -- the standard approach is to bound the advantage using an $\mathbb{L}^2(\mathbb{P})$-orthonormal family of polynomials. However, this method breaks down for estimation tasks or more complex testing problems where $\mathbb{P}$ has some planted structures, so that no simple $\mathbb{L}^2(\mathbb{P})$-orthogonal polynomial family is available. To address this challenge, several technical workarounds have been proposed [SW22,SW25], though their implementation can be delicate. In this work, we propose a more direct proof strategy. Focusing on random graph models, we construct a basis of polynomials that is almost orthonormal under $\mathbb{P}$, in precisely those regimes where statistical-computational gaps arise. This almost orthonormal basis not only yields a direct route to establishing low-degree lower bounds, but also allows us to explicitly identify the polynomials that optimize the low-degree criterion. This, in turn, provides insights into the design of optimal polynomial-time algorithms. We illustrate the effectiveness of our approach by recovering known low-degree lower bounds, and establishing new ones for problems such as hidden subcliques, stochastic block models, and seriation models.

☆ Global Optimization of Stochastic Black-Box Functions with Arbitrary Noise Distributions using Wilson Score Kernel Density Estimation

Thorbjørn Mosekjær Iversen, Lars Carøe Sørensen, Simon Faarvang Mathiesen, Henrik Gordon Petersen

Many optimization problems in robotics involve the optimization of time-expensive black-box functions, such as those involving complex simulations or evaluation of real-world experiments. Furthermore, these functions are often stochastic as repeated experiments are subject to unmeasurable disturbances. Bayesian optimization can be used to optimize such methods in an efficient manner by deploying a probabilistic function estimator to estimate with a given confidence so that regions of the search space can be pruned away. Consequently, the success of the Bayesian optimization depends on the function estimator's ability to provide informative confidence bounds. Existing function estimators require many function evaluations to infer the underlying confidence or depend on modeling of the disturbances. In this paper, it is shown that the confidence bounds provided by the Wilson Score Kernel Density Estimator (WS-KDE) are applicable as excellent bounds to any stochastic function with an output confined to the closed interval [0;1] regardless of the distribution of the output. This finding opens up the use of WS-KDE for stable global optimization on a wider range of cost functions. The properties of WS-KDE in the context of Bayesian optimization are demonstrated in simulation and applied to the problem of automated trap design for vibrational part feeders.

♻ ☆ Simulation-based Inference via Langevin Dynamics with Score Matching

Haoyu Jiang, Yuexi Wang, Yun Yang

Simulation-based inference (SBI) enables Bayesian analysis when the likelihood is intractable but model simulations are available. Recent advances in statistics and machine learning, including Approximate Bayesian Computation and deep generative models, have expanded the applicability of SBI, yet these methods often face challenges in moderate to high-dimensional parameter spaces. Motivated by the success of gradient-based Monte Carlo methods in Bayesian sampling, we propose a novel SBI method that integrates score matching with Langevin dynamics to explore complex posterior landscapes more efficiently in such settings. Our approach introduces tailored score-matching procedures for SBI, including a localization scheme that reduces simulation costs and an architectural regularization that embeds the statistical structure of log-likelihood scores to improve score-matching accuracy. We provide theoretical analysis of the method and illustrate its practical benefits on benchmark tasks and on more challenging problems in moderate to high dimensions, where it performs favorably compared to existing approaches.

♻ ☆ Average Causal Effect Estimation in DAGs with Hidden Variables: Beyond Back-Door and Front-Door Criteria

Anna Guo, Razieh Nabi

The identification theory for causal effects in directed acyclic graphs (DAGs) with hidden variables is well established, but methods for estimating and inferring functionals that extend beyond the g-formula remain underdeveloped. Previous studies have introduced semiparametric estimators for such functionals in a broad class of DAGs with hidden variables. While these estimators exhibit desirable statistical properties such as double robustness in certain cases, they also face significant limitations. Notably, they encounter substantial computational challenges, particularly involving density estimation and numerical integration for continuous variables, and their estimates may fall outside the parameter space of the target estimand. Additionally, the asymptotic properties of these estimators is underexplored, especially when integrating flexible statistical and machine learning models for nuisance functional estimations. This paper addresses these challenges by introducing novel one-step corrected plug-in and targeted minimum loss-based estimators of causal effects for a class of hidden variable DAGs that go beyond classical back-door and front-door criteria (known as the treatment primal fixability criterion in prior literature). These estimators leverage data-adaptive machine learning algorithms to minimize modeling assumptions while ensuring key statistical properties including double robustness, efficiency, boundedness within the target parameter space, and asymptotic linearity under $L^2(P)$-rate conditions for nuisance functional estimates that yield root-n consistent causal effect estimates. To ensure our estimation methods are accessible in practice, we provide the flexCausal package in R.

♻ ☆ Euclidean Distance Deflation Under High-Dimensional Heteroskedastic Noise

Keyi Li, Yuval Kluger, Boris Landa

Pairwise Euclidean distance calculation is a fundamental step in many machine learning and data analysis algorithms. In real-world applications, however, these distances are frequently distorted by heteroskedastic noise$\unicode{x2014}$a prevalent form of inhomogeneous corruption characterized by variable noise magnitudes across data observations. Such noise inflates the computed distances in a nontrivial way, leading to misrepresentations of the underlying data geometry. In this work, we address the tasks of estimating the noise magnitudes per observation and correcting the pairwise Euclidean distances under heteroskedastic noise. Perhaps surprisingly, we show that in general high-dimensional settings and without assuming prior knowledge on the clean data structure or noise distribution, both tasks can be performed reliably, even when the noise levels vary considerably. Specifically, we develop a principled, hyperparameter-free approach that jointly estimates the noise magnitudes and corrects the distances. We provide theoretical guarantees for our approach, establishing probabilistic bounds on the estimation errors of both noise magnitudes and distances. These bounds, measured in the normalized $\ell_1$ norm, converge to zero at polynomial rates as both feature dimension and dataset size increase. Experiments on synthetic datasets demonstrate that our method accurately estimates distances in challenging regimes, significantly improving the robustness of subsequent distance-based computations. Notably, when applied to single-cell RNA sequencing data, our method yields noise magnitude estimates consistent with an established prototypical model, enabling accurate nearest neighbor identification that is fundamental to many downstream analyses.

♻ ☆ Asynchronous Gossip Algorithms for Rank-Based Statistical Methods

Anna Van Elst, Igor Colin, Stephan Clémençon

As decentralized AI and edge intelligence become increasingly prevalent, ensuring robustness and trustworthiness in such distributed settings has become a critical issue-especially in the presence of corrupted or adversarial data. Traditional decentralized algorithms are vulnerable to data contamination as they typically rely on simple statistics (e.g., means or sum), motivating the need for more robust statistics. In line with recent work on decentralized estimation of trimmed means and ranks, we develop gossip algorithms for computing a broad class of rank-based statistics, including L-statistics and rank statistics-both known for their robustness to outliers. We apply our method to perform robust distributed two-sample hypothesis testing, introducing the first gossip algorithm for Wilcoxon rank-sum tests. We provide rigorous convergence guarantees, including the first convergence rate bound for asynchronous gossip-based rank estimation. We empirically validate our theoretical results through experiments on diverse network topologies.

♻ ☆ Revisiting Non-Acyclic GFlowNets in Discrete Environments ICML 2025

Nikita Morozov, Ian Maksimov, Daniil Tiapkin, Sergey Samsonov

Generative Flow Networks (GFlowNets) are a family of generative models that learn to sample objects from a given probability distribution, potentially known up to a normalizing constant. Instead of working in the object space, GFlowNets proceed by sampling trajectories in an appropriately constructed directed acyclic graph environment, greatly relying on the acyclicity of the graph. In our paper, we revisit the theory that relaxes the acyclicity assumption and present a simpler theoretical framework for non-acyclic GFlowNets in discrete environments. Moreover, we provide various novel theoretical insights related to training with fixed backward policies, the nature of flow functions, and connections between entropy-regularized RL and non-acyclic GFlowNets, which naturally generalize the respective concepts and theoretical results from the acyclic setting. In addition, we experimentally re-examine the concept of loss stability in non-acyclic GFlowNet training, as well as validate our own theoretical findings.

comment: ICML 2025; minor corrections in proofs of Proposition 3.6 and 3.8 in v3, all results remain unchanged

♻ ☆ The Information Dynamics of Generative Diffusion

Luca Ambrogioni

Generative diffusion models have emerged as a powerful class of models in machine learning, yet a unified theoretical understanding of their operation is still developing. This paper provides an integrated perspective on generative diffusion by connecting their dynamic, information-theoretic, and thermodynamic properties under a unified mathematical framework. We demonstrate that the rate of conditional entropy production during generation (i.e. the generative bandwidth) is directly governed by the expected divergence of the score function's vector field. This divergence, in turn, is linked to the branching of trajectories and generative bifurcations, which we characterize as symmetry-breaking phase transitions in the energy landscape. This synthesis offers a powerful insight: the process of generation is fundamentally driven by the controlled, noise-induced breaking of (approximate) symmetries, where peaks in information transfer correspond to critical transitions between possible outcomes. The score function acts as a dynamic non-linear filter that regulates the bandwidth of the noise by suppressing fluctuations that are incompatible with the data.

♻ ☆ Unveiling Multiple Descents in Unsupervised Autoencoders

Kobi Rahimi, Yehonathan Refael, Tom Tirer, Ofir Lindenbaum

The phenomenon of double descent has challenged the traditional bias-variance trade-off in supervised learning but remains unexplored in unsupervised learning, with some studies arguing for its absence. In this study, we first demonstrate analytically that double descent does not occur in linear unsupervised autoencoders (AEs). In contrast, we show for the first time that both double and triple descent can be observed with nonlinear AEs across various data models and architectural designs. We examine the effects of partial sample and feature noise and highlight the importance of bottleneck size in influencing the double descent curve. Through extensive experiments on both synthetic and real datasets, we uncover model-wise, epoch-wise, and sample-wise double descent across several data types and architectures. Our findings indicate that over-parameterized models not only improve reconstruction but also enhance performance in downstream tasks such as anomaly detection and domain adaptation, highlighting their practical value in complex real-world scenarios.

♻ ☆ Uniform convergence for Gaussian kernel ridge regression

Paul Dommel, Rajmadan Lakshmanan

This paper establishes the first polynomial convergence rates for Gaussian kernel ridge regression (KRR) with a fixed hyperparameter in both the uniform and the $L^{2}$-norm. The uniform convergence result closes a gap in the theoretical understanding of KRR with the Gaussian kernel, where no such rates were previously known. In addition, we prove a polynomial $L^{2}$-convergence rate in the case, where the Gaussian kernel's width parameter is fixed. This also contributes to the broader understanding of smooth kernels, for which previously only sub-polynomial $L^{2}$-rates were known in similar settings. Together, these results provide new theoretical justification for the use of Gaussian KRR with fixed hyperparameters in nonparametric regression.

comment: The submission is being withdrawn because the authorship of the manuscript does not comply with the publishing/authorship guidelines of our department

♻ ☆ Rethinking Disentanglement under Dependent Factors of Variation

Antonio Almudévar, Alfonso Ortega

Representation learning is an approach that allows to discover and extract the factors of variation from the data. Intuitively, a representation is said to be disentangled if it separates the different factors of variation in a way that is understandable to humans. Definitions of disentanglement and metrics to measure it usually assume that the factors of variation are independent of each other. However, this is generally false in the real world, which limits the use of these definitions and metrics to very specific and unrealistic scenarios. In this paper we give a definition of disentanglement based on information theory that is also valid when the factors of variation are not independent. Furthermore, we relate this definition to the Information Bottleneck Method. Finally, we propose a method to measure the degree of disentanglement from the given definition that works when the factors of variation are not independent. We show through different experiments that the method proposed in this paper correctly measures disentanglement with non-independent factors of variation, while other methods fail in this scenario.

♻ ☆ Iterative Methods for Full-Scale Gaussian Process Approximations for Large Spatial Data

Tim Gyger, Reinhard Furrer, Fabio Sigrist

Gaussian processes are flexible probabilistic regression models which are widely used in statistics and machine learning. However, a drawback is their limited scalability to large data sets. To alleviate this, full-scale approximations (FSAs) combine predictive process methods and covariance tapering, thus approximating both global and local structures. We show how iterative methods can be used to reduce computational costs in calculating likelihoods, gradients, and predictive distributions with FSAs. In particular, we introduce a novel preconditioner and show theoretically and empirically that it accelerates the conjugate gradient method's convergence speed and mitigates its sensitivity with respect to the FSA parameters and the eigenvalue structure of the original covariance matrix, and we demonstrate empirically that it outperforms a state-of-the-art pivoted Cholesky preconditioner. Furthermore, we introduce an accurate and fast way to calculate predictive variances using stochastic simulation and iterative methods. In addition, we show how our newly proposed FITC preconditioner can also be used in iterative methods for Vecchia approximations. In our experiments, it outperforms existing state-of-the-art preconditioners for Vecchia approximations. All methods are implemented in a free C++ software library with high-level Python and R packages.

♻ ☆ Towards Robust Influence Functions with Flat Validation Minima ICML 2025

Xichen Ye, Yifan Wu, Weizhong Zhang, Cheng Jin, Yifan Chen

The Influence Function (IF) is a widely used technique for assessing the impact of individual training samples on model predictions. However, existing IF methods often fail to provide reliable influence estimates in deep neural networks, particularly when applied to noisy training data. This issue does not stem from inaccuracies in parameter change estimation, which has been the primary focus of prior research, but rather from deficiencies in loss change estimation, specifically due to the sharpness of validation risk. In this work, we establish a theoretical connection between influence estimation error, validation set risk, and its sharpness, underscoring the importance of flat validation minima for accurate influence estimation. Furthermore, we introduce a novel estimation form of Influence Function specifically designed for flat validation minima. Experimental results across various tasks validate the superiority of our approach.

comment: Accepted by ICML 2025. arXiv admin note: text overlap with arXiv:2310.00902 by other authors

☆ Recurrence Meets Transformers for Universal Multimodal Retrieval

Davide Caffagni, Sara Sarto, Marcella Cornia, Lorenzo Baraldi, Rita Cucchiara

With the rapid advancement of multimodal retrieval and its application in LLMs and multimodal LLMs, increasingly complex retrieval tasks have emerged. Existing methods predominantly rely on task-specific fine-tuning of vision-language models and are limited to single-modality queries or documents. In this paper, we propose ReT-2, a unified retrieval model that supports multimodal queries, composed of both images and text, and searches across multimodal document collections where text and images coexist. ReT-2 leverages multi-layer representations and a recurrent Transformer architecture with LSTM-inspired gating mechanisms to dynamically integrate information across layers and modalities, capturing fine-grained visual and textual details. We evaluate ReT-2 on the challenging M2KR and M-BEIR benchmarks across different retrieval configurations. Results demonstrate that ReT-2 consistently achieves state-of-the-art performance across diverse settings, while offering faster inference and reduced memory usage compared to prior approaches. When integrated into retrieval-augmented generation pipelines, ReT-2 also improves downstream performance on Encyclopedic-VQA and InfoSeek datasets. Our source code and trained models are publicly available at: https://github.com/aimagelab/ReT-2

☆ The Sound of Entanglement

Enar de Dios Rodríguez, Philipp Haslinger, Johannes Kofler, Richard Kueng, Benjamin Orthner, Alexander Ploier, Martin Ringbauer, Clemens Wenger

The advent of quantum physics has revolutionized our understanding of the universe, replacing the deterministic framework of classical physics with a paradigm dominated by intrinsic randomness and quantum correlations. This shift has not only enabled groundbreaking technologies, such as quantum sensors, networks and computers, but has also unlocked entirely new possibilities for artistic expressions. In this paper, we explore the intersection of quantum mechanics and art, focusing on the use of quantum entanglement and inherent randomness as creative tools. Specifically, we present The Sound of Entanglement, a live musical performance driven by real-time measurements of entangled photons in a Bell test. By integrating the measured quantum correlations as a central compositional element and synchronizing live visuals with experimental data, the performance offers a unique and unrepeatable audiovisual experience that relies on quantum correlations which cannot be produced by any classical device. Through this fusion of science and art, we aim to provide a deeper appreciation of quantum phenomena while expanding the boundaries of creative expression.

comment: 13 pages, 12 figures

☆ PianoVAM: A Multimodal Piano Performance Dataset

Yonghyun Kim, Junhyung Park, Joonhyung Bae, Kirak Kim, Taegyun Kwon, Alexander Lerch, Juhan Nam

The multimodal nature of music performance has driven increasing interest in data beyond the audio domain within the music information retrieval (MIR) community. This paper introduces PianoVAM, a comprehensive piano performance dataset that includes videos, audio, MIDI, hand landmarks, fingering labels, and rich metadata. The dataset was recorded using a Disklavier piano, capturing audio and MIDI from amateur pianists during their daily practice sessions, alongside synchronized top-view videos in realistic and varied performance conditions. Hand landmarks and fingering labels were extracted using a pretrained hand pose estimation model and a semi-automated fingering annotation algorithm. We discuss the challenges encountered during data collection and the alignment process across different modalities. Additionally, we describe our fingering annotation method based on hand landmarks extracted from videos. Finally, we present benchmarking results for both audio-only and audio-visual piano transcription using the PianoVAM dataset and discuss additional potential applications.

comment: Accepted to the 26th International Society for Music Information Retrieval (ISMIR) Conference, 2025

☆ HuMo: Human-Centric Video Generation via Collaborative Multi-Modal Conditioning

Liyang Chen, Tianxiang Ma, Jiawei Liu, Bingchuan Li, Zhuowei Chen, Lijie Liu, Xu He, Gen Li, Qian He, Zhiyong Wu

Human-Centric Video Generation (HCVG) methods seek to synthesize human videos from multimodal inputs, including text, image, and audio. Existing methods struggle to effectively coordinate these heterogeneous modalities due to two challenges: the scarcity of training data with paired triplet conditions and the difficulty of collaborating the sub-tasks of subject preservation and audio-visual sync with multimodal inputs. In this work, we present HuMo, a unified HCVG framework for collaborative multimodal control. For the first challenge, we construct a high-quality dataset with diverse and paired text, reference images, and audio. For the second challenge, we propose a two-stage progressive multimodal training paradigm with task-specific strategies. For the subject preservation task, to maintain the prompt following and visual generation abilities of the foundation model, we adopt the minimal-invasive image injection strategy. For the audio-visual sync task, besides the commonly adopted audio cross-attention layer, we propose a focus-by-predicting strategy that implicitly guides the model to associate audio with facial regions. For joint learning of controllabilities across multimodal inputs, building on previously acquired capabilities, we progressively incorporate the audio-visual sync task. During inference, for flexible and fine-grained multimodal control, we design a time-adaptive Classifier-Free Guidance strategy that dynamically adjusts guidance weights across denoising steps. Extensive experimental results demonstrate that HuMo surpasses specialized state-of-the-art methods in sub-tasks, establishing a unified framework for collaborative multimodal-conditioned HCVG. Project Page: https://phantom-video.github.io/HuMo.

☆ MultimodalHugs: Enabling Sign Language Processing in Hugging Face

Gerard Sant, Zifan Jiang, Carlos Escolano, Amit Moryossef, Mathias Müller, Rico Sennrich, Sarah Ebling

In recent years, sign language processing (SLP) has gained importance in the general field of Natural Language Processing. However, compared to research on spoken languages, SLP research is hindered by complex ad-hoc code, inadvertently leading to low reproducibility and unfair comparisons. Existing tools that are built for fast and reproducible experimentation, such as Hugging Face, are not flexible enough to seamlessly integrate sign language experiments. This view is confirmed by a survey we conducted among SLP researchers. To address these challenges, we introduce MultimodalHugs, a framework built on top of Hugging Face that enables more diverse data modalities and tasks, while inheriting the well-known advantages of the Hugging Face ecosystem. Even though sign languages are our primary focus, MultimodalHugs adds a layer of abstraction that makes it more widely applicable to other use cases that do not fit one of the standard templates of Hugging Face. We provide quantitative experiments to illustrate how MultimodalHugs can accommodate diverse modalities such as pose estimation data for sign languages, or pixel data for text characters.

☆ CommonVoice-SpeechRE and RPG-MoGe: Advancing Speech Relation Extraction with a New Dataset and Multi-Order Generative Framework

Jinzhong Ning, Paerhati Tulajiang, Yingying Le, Yijia Zhang, Yuanyuan Sun, Hongfei Lin, Haifeng Liu

Speech Relation Extraction (SpeechRE) aims to extract relation triplets directly from speech. However, existing benchmark datasets rely heavily on synthetic data, lacking sufficient quantity and diversity of real human speech. Moreover, existing models also suffer from rigid single-order generation templates and weak semantic alignment, substantially limiting their performance. To address these challenges, we introduce CommonVoice-SpeechRE, a large-scale dataset comprising nearly 20,000 real-human speech samples from diverse speakers, establishing a new benchmark for SpeechRE research. Furthermore, we propose the Relation Prompt-Guided Multi-Order Generative Ensemble (RPG-MoGe), a novel framework that features: (1) a multi-order triplet generation ensemble strategy, leveraging data diversity through diverse element orders during both training and inference, and (2) CNN-based latent relation prediction heads that generate explicit relation prompts to guide cross-modal alignment and accurate triplet generation. Experiments show our approach outperforms state-of-the-art methods, providing both a benchmark dataset and an effective solution for real-world SpeechRE. The source code and dataset are publicly available at https://github.com/NingJinzhong/SpeechRE_RPG_MoGe.

♻ ☆ Hue4U: Real-Time Personalized Color Correction in Augmented Reality

Jingwen Qin, Semen Checherin, Yue Li, Berend-Jan van der Zwaag, Ozlem Durmaz-Incel

Color Vision Deficiency (CVD) affects nearly 8 percent of men and 0.5 percent of women worldwide. Existing color-correction methods often rely on prior clinical diagnosis and static filtering, making them less effective for users with mild or moderate CVD. In this paper, we introduce Hue4U, a personalized, real-time color-correction system in augmented reality using consumer-grade Meta Quest headsets. Unlike previous methods, Hue4U requires no prior medical diagnosis and adapts to the user in real time. A user study with 10 participants showed notable improvements in their ability to distinguish colors. The results demonstrated large effect sizes (Cohen's d > 1.4), suggesting clinically meaningful gains for individuals with CVD. These findings highlight the potential of personalized AR interventions to improve visual accessibility and quality of life for people affected by CVD.

♻ ☆ Memory-Anchored Multimodal Reasoning for Explainable Video Forensics

Chen Chen, Runze Li, Zejun Zhang, Pukun Zhao, Fanqing Zhou, Longxiang Wang, Haojian Huang

We address multimodal deepfake detection requiring both robustness and interpretability by proposing FakeHunter, a unified framework that combines memory guided retrieval, a structured Observation-Thought-Action reasoning loop, and adaptive forensic tool invocation. Visual representations from a Contrastive Language-Image Pretraining (CLIP) model and audio representations from a Contrastive Language-Audio Pretraining (CLAP) model retrieve semantically aligned authentic exemplars from a large scale memory, providing contextual anchors that guide iterative localization and explanation of suspected manipulations. Under low internal confidence the framework selectively triggers fine grained analyses such as spatial region zoom and mel spectrogram inspection to gather discriminative evidence instead of relying on opaque marginal scores. We also release X-AVFake, a comprehensive audio visual forgery benchmark with fine grained annotations of manipulation type, affected region or entity, reasoning category, and explanatory justification, designed to stress contextual grounding and explanation fidelity. Extensive experiments show that FakeHunter surpasses strong multimodal baselines, and ablation studies confirm that both contextual retrieval and selective tool activation are indispensable for improved robustness and explanatory precision.

☆ Instance-Optimal Matrix Multiplicative Weight Update and Its Quantum Applications

Weiyuan Gong, Tongyang Li, Xinzhao Wang, Zhiyu Zhang

The Matrix Multiplicative Weight Update (MMWU) is a seminal online learning algorithm with numerous applications. Applied to the matrix version of the Learning from Expert Advice (LEA) problem on the $d$-dimensional spectraplex, it is well known that MMWU achieves the minimax-optimal regret bound of $O(\sqrt{T\log d})$, where $T$ is the time horizon. In this paper, we present an improved algorithm achieving the instance-optimal regret bound of $O(\sqrt{T\cdot S(X||d^{-1}I_d)})$, where $X$ is the comparator in the regret, $I_d$ is the identity matrix, and $S(\cdot||\cdot)$ denotes the quantum relative entropy. Furthermore, our algorithm has the same computational complexity as MMWU, indicating that the improvement in the regret bound is ``free''. Technically, we first develop a general potential-based framework for matrix LEA, with MMWU being its special case induced by the standard exponential potential. Then, the crux of our analysis is a new ``one-sided'' Jensen's trace inequality built on a Laplace transform technique, which allows the application of general potential functions beyond exponential to matrix LEA. Our algorithm is finally induced by an optimal potential function from the vector LEA problem, based on the imaginary error function. Complementing the above, we provide a memory lower bound for matrix LEA, and explore the applications of our algorithm in quantum learning theory. We show that it outperforms the state of the art for learning quantum states corrupted by depolarization noise, random quantum states, and Gibbs states. In addition, applying our algorithm to linearized convex losses enables predicting nonlinear quantum properties, such as purity, quantum virtual cooling, and R\'{e}nyi-$2$ correlation.

comment: 47 pages

☆ Narrative-Guided Reinforcement Learning: A Platform for Studying Language Model Influence on Decision Making

Anup Tuladhar, Araz Minhas, Adam Kirton, Eli Kinney-Lang

We present a preliminary experimental platform that explores how narrative elements might shape AI decision-making by combining reinforcement learning (RL) with language model reasoning. While AI systems can now both make decisions and engage in narrative reasoning, these capabilities have mostly been studied separately. Our platform attempts to bridge this gap using a dual-system architecture to examine how narrative frameworks could influence reward-based learning. The system comprises a reinforcement learning policy that suggests actions based on past experience, and a language model that processes these suggestions through different narrative frameworks to guide decisions. This setup enables initial experimentation with narrative elements while maintaining consistent environment and reward structures. We implement this architecture in a configurable gridworld environment, where agents receive both policy suggestions and information about their surroundings. The platform's modular design facilitates controlled testing of environmental complexity, narrative parameters, and the interaction between reinforcement learning and narrative-based decisions. Our logging system captures basic decision metrics, from RL policy values to language model reasoning to action selection patterns. While preliminary, this implementation provides a foundation for studying how different narrative frameworks might affect reward-based decisions and exploring potential interactions between optimization-based learning and symbolic reasoning in AI systems.

comment: Extended Abstract for RLDM 2025

☆ Bregman Douglas-Rachford Splitting Method

Shiqian Ma, Lin Xiao, Renbo Zhao

In this paper, we propose the Bregman Douglas-Rachford splitting (BDRS) method and its variant Bregman Peaceman-Rachford splitting method for solving maximal monotone inclusion problem. We show that BDRS is equivalent to a Bregman alternating direction method of multipliers (ADMM) when applied to the dual of the problem. A special case of the Bregman ADMM is an alternating direction version of the exponential multiplier method. To the best of our knowledge, algorithms proposed in this paper are new to the literature. We also discuss how to use our algorithms to solve the discrete optimal transport (OT) problem. We prove the convergence of the algorithms under certain assumptions, though we point out that one assumption does not apply to the OT problem.

☆ Data-driven generative simulation of SDEs using diffusion models

Xuefeng Gao, Jiale Zha, Xun Yu Zhou

This paper introduces a new approach to generating sample paths of unknown stochastic differential equations (SDEs) using diffusion models, a class of generative AI models commonly employed in image and video applications. Unlike the traditional Monte Carlo methods for simulating SDEs, which require explicit specifications of the drift and diffusion coefficients, our method takes a model-free, data-driven approach. Given a finite set of sample paths from an SDE, we utilize conditional diffusion models to generate new, synthetic paths of the same SDE. To demonstrate the effectiveness of our approach, we conduct a simulation experiment to compare our method with alternative benchmark ones including neural SDEs. Furthermore, in an empirical study we leverage these synthetically generated sample paths to enhance the performance of reinforcement learning algorithms for continuous-time mean-variance portfolio selection, hinting promising applications of diffusion models in financial analysis and decision-making.

☆ A hierarchical entropy method for the delocalization of bias in high-dimensional Langevin Monte Carlo

Daniel Lacker, Fuzhong Zhou

The unadjusted Langevin algorithm is widely used for sampling from complex high-dimensional distributions. It is well known to be biased, with the bias typically scaling linearly with the dimension when measured in squared Wasserstein distance. However, the recent paper of Chen et al. (2024) identifies an intriguing new delocalization effect: For a class of distributions with sparse interactions, the bias between low-dimensional marginals scales only with the lower dimension, not the full dimension. In this work, we strengthen the results of Chen et al. (2024) in the sparse interaction regime by removing a logarithmic factor, measuring distance in relative entropy (a.k.a. KL-divergence), and relaxing the strong log-concavity assumption. In addition, we expand the scope of the delocalization phenomenon by showing that it holds for a class of distributions with weak interactions. Our proofs are based on a hierarchical analysis of the marginal relative entropies, inspired by the authors' recent work on propagation of chaos.

☆ No-Knowledge Alarms for Misaligned LLMs-as-Judges

Andrés Corrada-Emmanuel

If we use LLMs as judges to evaluate the complex decisions of other LLMs, who or what monitors the judges? Infinite monitoring chains are inevitable whenever we do not know the ground truth of the decisions by experts and we do not want to trust them. One way to ameliorate our evaluation uncertainty is to exploit the use of logical consistency between disagreeing experts. By observing how LLM judges agree and disagree while grading other LLMs, we can compute the only possible evaluations of their grading ability. For example, if two LLM judges disagree on which tasks a third one completed correctly, they cannot both be 100\% correct in their judgments. This logic can be formalized as a Linear Programming problem in the space of integer response counts for any finite test. We use it here to develop no-knowledge alarms for misaligned LLM judges. The alarms can detect, with no false positives, that at least one member or more of an ensemble of judges are violating a user specified grading ability requirement.

comment: 7 pages, 1 figure

☆ A transport approach to the cutoff phenomenon

Francesco Pedrotti, Justin Salez

Substantial progress has recently been made in the understanding of the cutoff phenomenon for Markov processes, using an information-theoretic statistics known as varentropy [Sal23; Sal24; Sal25a; PS25]. In the present paper, we propose an alternative approach which bypasses the use of varentropy and exploits instead a new W-TV transport inequality, combined with a classical parabolic regularization estimate [BGL01; OV01]. While currently restricted to non-negatively curved processes on smooth spaces, our argument no longer requires the chain rule, nor any approximate version thereof. As applications, we recover the main result of [Sal25a] establishing cutoff for the log-concave Langevin dynamics, and extend the conclusion to a widely-used discrete-time sampling algorithm known as the Proximal Sampler.

comment: 11 pages

☆ PEHRT: A Common Pipeline for Harmonizing Electronic Health Record data for Translational Research

Jessica Gronsbell, Vidul Ayakulangara Panickan, Chris Lin, Thomas Charlon, Chuan Hong, Doudou Zhou, Linshanshan Wang, Jianhui Gao, Shirley Zhou, Yuan Tian, Yaqi Shi, Ziming Gan, Tianxi Cai

Integrative analysis of multi-institutional Electronic Health Record (EHR) data enhances the reliability and generalizability of translational research by leveraging larger, more diverse patient cohorts and incorporating multiple data modalities. However, harmonizing EHR data across institutions poses major challenges due to data heterogeneity, semantic differences, and privacy concerns. To address these challenges, we introduce $\textit{PEHRT}$, a standardized pipeline for efficient EHR data harmonization consisting of two core modules: (1) data pre-processing and (2) representation learning. PEHRT maps EHR data to standard coding systems and uses advanced machine learning to generate research-ready datasets without requiring individual-level data sharing. Our pipeline is also data model agnostic and designed for streamlined execution across institutions based on our extensive real-world experience. We provide a complete suite of open source software, accompanied by a user-friendly tutorial, and demonstrate the utility of PEHRT in a variety of tasks using data from diverse healthcare systems.

☆ Bias in the Loop: How Humans Evaluate AI-Generated Suggestions

Jacob Beck, Stephanie Eckman, Christoph Kern, Frauke Kreuter

Human-AI collaboration increasingly drives decision-making across industries, from medical diagnosis to content moderation. While AI systems promise efficiency gains by providing automated suggestions for human review, these workflows can trigger cognitive biases that degrade performance. We know little about the psychological factors that determine when these collaborations succeed or fail. We conducted a randomized experiment with 2,784 participants to examine how task design and individual characteristics shape human responses to AI-generated suggestions. Using a controlled annotation task, we manipulated three factors: AI suggestion quality in the first three instances, task burden through required corrections, and performance-based financial incentives. We collected demographics, attitudes toward AI, and behavioral data to assess four performance metrics: accuracy, correction activity, overcorrection, and undercorrection. Two patterns emerged that challenge conventional assumptions about human-AI collaboration. First, requiring corrections for flagged AI errors reduced engagement and increased the tendency to accept incorrect suggestions, demonstrating how cognitive shortcuts influence collaborative outcomes. Second, individual attitudes toward AI emerged as the strongest predictor of performance, surpassing demographic factors. Participants skeptical of AI detected errors more reliably and achieved higher accuracy, while those favorable toward automation exhibited dangerous overreliance on algorithmic suggestions. The findings reveal that successful human-AI collaboration depends not only on algorithmic performance but also on who reviews AI outputs and how review processes are structured. Effective human-AI collaborations require consideration of human psychology: selecting diverse evaluator samples, measuring attitudes, and designing workflows that counteract cognitive biases.

☆ Modified Loss of Momentum Gradient Descent: Fine-Grained Analysis

Matias D. Cattaneo, Boris Shigida

We analyze gradient descent with Polyak heavy-ball momentum (HB) whose fixed momentum parameter $\beta \in (0, 1)$ provides exponential decay of memory. Building on Kovachki and Stuart (2021), we prove that on an exponentially attractive invariant manifold the algorithm is exactly plain gradient descent with a modified loss, provided that the step size $h$ is small enough. Although the modified loss does not admit a closed-form expression, we describe it with arbitrary precision and prove global (finite "time" horizon) approximation bounds $O(h^{R})$ for any finite order $R \geq 2$. We then conduct a fine-grained analysis of the combinatorics underlying the memoryless approximations of HB, in particular, finding a rich family of polynomials in $\beta$ hidden inside which contains Eulerian and Narayana polynomials. We derive continuous modified equations of arbitrary approximation order (with rigorous bounds) and the principal flow that approximates the HB dynamics, generalizing Rosca et al. (2023). Approximation theorems cover both full-batch and mini-batch HB. Our theoretical results shed new light on the main features of gradient descent with heavy-ball momentum, and outline a road-map for similar analysis of other optimization algorithms.

☆ Gaussian Process Regression -- Neural Network Hybrid with Optimized Redundant Coordinates

Sergei Manzhos, Manabu Ihara

Recently, a Gaussian Process Regression - neural network (GPRNN) hybrid machine learning method was proposed, which is based on additive-kernel GPR in redundant coordinates constructed by rules [J. Phys. Chem. A 127 (2023) 7823]. The method combined the expressive power of an NN with the robustness of linear regression, in particular, with respect to overfitting when the number of neurons is increased beyond optimal. We introduce opt-GPRNN, in which the redundant coordinates of GPRNN are optimized with a Monte Carlo algorithm and show that when combined with optimization of redundant coordinates, GPRNN attains the lowest test set error with much fewer terms / neurons and retains the advantage of avoiding overfitting when the number of neurons is increased beyond optimal value. The method, opt-GPRNN possesses an expressive power closer to that of a multilayer NN and could obviate the need for deep NNs in some applications. With optimized redundant coordinates, a dimensionality reduction regime is also possible. Examples of application to machine learning an interatomic potential and materials informatics are given.

☆ kNNSampler: Stochastic Imputations for Recovering Missing Value Distributions

Parastoo Pashmchi, Jerome Benoit, Motonobu Kanagawa

We study a missing-value imputation method, termed kNNSampler, that imputes a given unit's missing response by randomly sampling from the observed responses of the $k$ most similar units to the given unit in terms of the observed covariates. This method can sample unknown missing values from their distributions, quantify the uncertainties of missing values, and be readily used for multiple imputation. Unlike popular kNNImputer, which estimates the conditional mean of a missing response given an observed covariate, kNNSampler is theoretically shown to estimate the conditional distribution of a missing response given an observed covariate. Experiments demonstrate its effectiveness in recovering the distribution of missing values. The code for kNNSampler is made publicly available (https://github.com/SAP/knn-sampler).

♻ ☆ Data-Augmented Few-Shot Neural Stencil Emulation for System Identification of Computer Models

Sanket Jantre, Deepak Akhare, Xiaoning Qian, Nathan M. Urban

Partial differential equations (PDEs) underpin the modeling of many natural and engineered systems. It can be convenient to express such models as neural PDEs rather than using traditional numerical PDE solvers by replacing part or all of the PDE's governing equations with a neural network representation. Neural PDEs are often easier to differentiate, linearize, reduce, or use for uncertainty quantification than the original numerical solver. They are usually trained on solution trajectories obtained by long time integration of the PDE solver. Here we propose a more sample-efficient data-augmentation strategy for generating neural PDE training data from a computer model by space-filling sampling of local "stencil" states. This approach removes a large degree of spatiotemporal redundancy present in trajectory data and oversamples states that may be rarely visited but help the neural PDE generalize across the state space. We demonstrate that accurate neural PDE stencil operators can be learned from synthetic training data generated by the computational equivalent of 10 timesteps' worth of numerical simulation. Accuracy is further improved if we assume access to a single full-trajectory simulation from the computer model, which is typically available in practice. Across several PDE systems, we show that our data-augmented synthetic stencil data yield better trained neural stencil operators, with clear performance gains compared with naively sampled stencil data from simulation trajectories.

♻ ☆ Adaptive kernel predictors from feature-learning infinite limits of neural networks

Clarissa Lauditi, Blake Bordelon, Cengiz Pehlevan

Previous influential work showed that infinite width limits of neural networks in the lazy training regime are described by kernel machines. Here, we show that neural networks trained in the rich, feature learning infinite-width regime in two different settings are also described by kernel machines, but with data-dependent kernels. For both cases, we provide explicit expressions for the kernel predictors and prescriptions to numerically calculate them. To derive the first predictor, we study the large-width limit of feature-learning Bayesian networks, showing how feature learning leads to task-relevant adaptation of layer kernels and preactivation densities. The saddle point equations governing this limit result in a min-max optimization problem that defines the kernel predictor. To derive the second predictor, we study gradient flow training of randomly initialized networks trained with weight decay in the infinite-width limit using dynamical mean field theory (DMFT). The fixed point equations of the arising DMFT defines the task-adapted internal representations and the kernel predictor. We compare our kernel predictors to kernels derived from lazy regime and demonstrate that our adaptive kernels achieve lower test loss on benchmark datasets.

♻ ☆ Uncertainty Quantification in Probabilistic Machine Learning Models: Theory, Methods, and Insights

Marzieh Ajirak, Anand Ravishankar, Petar M. Djuric

Uncertainty Quantification (UQ) is essential in probabilistic machine learning models, particularly for assessing the reliability of predictions. In this paper, we present a systematic framework for estimating both epistemic and aleatoric uncertainty in probabilistic models. We focus on Gaussian Process Latent Variable Models and employ scalable Random Fourier Features-based Gaussian Processes to approximate predictive distributions efficiently. We derive a theoretical formulation for UQ, propose a Monte Carlo sampling-based estimation method, and conduct experiments to evaluate the impact of uncertainty estimation. Our results provide insights into the sources of predictive uncertainty and illustrate the effectiveness of our approach in quantifying the confidence in the predictions.

comment: Accepted to EUSIPCO 2025

♻ ☆ PQMass: Probabilistic Assessment of the Quality of Generative Models using Probability Mass Estimation ICLR 2025

Pablo Lemos, Sammy Sharief, Nikolay Malkin, Salma Salhi, Connor Stone, Laurence Perreault-Levasseur, Yashar Hezaveh

We propose a likelihood-free method for comparing two distributions given samples from each, with the goal of assessing the quality of generative models. The proposed approach, PQMass, provides a statistically rigorous method for assessing the performance of a single generative model or the comparison of multiple competing models. PQMass divides the sample space into non-overlapping regions and applies chi-squared tests to the number of data samples that fall within each region, giving a p-value that measures the probability that the bin counts derived from two sets of samples are drawn from the same multinomial distribution. PQMass does not depend on assumptions regarding the density of the true distribution, nor does it rely on training or fitting any auxiliary models. We evaluate PQMass on data of various modalities and dimensions, demonstrating its effectiveness in assessing the quality, novelty, and diversity of generated samples. We further show that PQMass scales well to moderately high-dimensional data and thus obviates the need for feature extraction in practical applications.

comment: Published as a conference paper at ICLR 2025

♻ ☆ Calibrating Transformers via Sparse Gaussian Processes ICLR 2023

Wenlong Chen, Yingzhen Li

Transformer models have achieved profound success in prediction tasks in a wide range of applications in natural language processing, speech recognition and computer vision. Extending Transformer's success to safety-critical domains requires calibrated uncertainty estimation which remains under-explored. To address this, we propose Sparse Gaussian Process attention (SGPA), which performs Bayesian inference directly in the output space of multi-head attention blocks (MHAs) in transformer to calibrate its uncertainty. It replaces the scaled dot-product operation with a valid symmetric kernel and uses sparse Gaussian processes (SGP) techniques to approximate the posterior processes of MHA outputs. Empirically, on a suite of prediction tasks on text, images and graphs, SGPA-based Transformers achieve competitive predictive accuracy, while noticeably improving both in-distribution calibration and out-of-distribution robustness and detection.

comment: Published at The Eleventh International Conference on Learning Representations (ICLR 2023). ECE updated, typo fixed

♻ ☆ On the Sample Complexity of Set Membership Estimation for Linear Systems with Disturbances Bounded by Convex Sets

Haonan Xu, Yingying Li

This paper revisits the set membership identification for linear control systems and establishes its convergence rates under relaxed assumptions on (i) the persistent excitation requirement and (ii) the system disturbances. In particular, instead of assuming persistent excitation exactly, this paper adopts the block-martingale small-ball condition enabled by randomly perturbed control policies to establish the convergence rates of SME with high probability. Further, we relax the assumptions on the shape of the bounded disturbance set and the boundary-visiting condition. Our convergence rates hold for disturbances bounded by general convex sets, which bridges the gap between the previous convergence analysis for general convex sets and the existing convergence rate analysis for $\ell_\infty$ balls. Further, we validate our convergence rates by several numerical experiments. This manuscript contains supplementary content in the Appendix.

♻ ☆ Statistical-Computational Trade-offs for Recursive Adaptive Partitioning Estimators

Yan Shuo Tan, Jason M. Klusowski, Krishnakumar Balasubramanian

Models based on recursive adaptive partitioning such as decision trees and their ensembles are popular for high-dimensional regression as they can potentially avoid the curse of dimensionality. Because empirical risk minimization (ERM) is computationally infeasible, these models are typically trained using greedy algorithms. Although effective in many cases, these algorithms have been empirically observed to get stuck at local optima. We explore this phenomenon in the context of learning sparse regression functions over $d$ binary features, showing that when the true regression function $f^*$ does not satisfy Abbe et al. (2022)'s Merged Staircase Property (MSP), greedy training requires $\exp(\Omega(d))$ to achieve low estimation error. Conversely, when $f^*$ does satisfy MSP, greedy training can attain small estimation error with only $O(\log d)$ samples. This dichotomy mirrors that of two-layer neural networks trained with stochastic gradient descent (SGD) in the mean-field regime, thereby establishing a head-to-head comparison between SGD-trained neural networks and greedy recursive partitioning estimators. Furthermore, ERM-trained recursive partitioning estimators achieve low estimation error with $O(\log d)$ samples irrespective of whether $f^*$ satisfies MSP, thereby demonstrating a statistical-computational trade-off for greedy training. Our proofs are based on a novel interpretation of greedy recursive partitioning using stochastic process theory and a coupling technique that may be of independent interest.

♻ ☆ Generative Example-Based Explanations: Bridging the Gap between Generative Modeling and Explainability ECML 2025

Philipp Vaeth, Alexander M. Fruehwald, Benjamin Paassen, Magda Gregorova

Recently, several methods have leveraged deep generative modeling to produce example-based explanations of image classifiers. Despite producing visually stunning results, these methods are largely disconnected from classical explainability literature. This conceptual and communication gap leads to misunderstandings and misalignments in goals and expectations. In this paper, we bridge this gap by proposing a probabilistic framework for example-based explanations, formally defining the example-based explanations in a probabilistic manner amenable for modeling via deep generative models while coherent with the critical characteristics and desiderata widely accepted in the explainability community. Our aim is on one hand to provide a constructive framework for the development of well-grounded generative algorithms for example-based explanations and, on the other, to facilitate communication between the generative and explainability research communities, foster rigor and transparency, and improve the quality of peer discussion and research progress in this promising direction.

comment: Accepted at the ECML 2025 Workshop for eXplainable Knowledge Discovery in Data Mining and Unlearning

♻ ☆ Identification and Estimation of Simultaneous Equation Models Using Higher-Order Cumulant Restrictions

Ziyu Jiang

Identifying structural parameters in linear simultaneous-equation models is a longstanding challenge. Recent work exploits information in higher-order moments of non-Gaussian data. In this literature, the structural errors are typically assumed to be uncorrelated so that, after standardizing the covariance matrix of the observables (whitening), the structural parameter matrix becomes orthogonal -- a device that underpins many identification proofs but can be restrictive in econometric applications. We show that neither zero covariance nor whitening is necessary. For any order $h>2$, a simple diagonality condition on the $h$th-order cumulants alone identifies the structural parameter matrix -- up to unknown scaling and permutation -- as the solution to an eigenvector problem; no restrictions on cumulants of other orders are required. This general, single-order result enlarges the class of models covered by our framework and yields a sample-analogue estimator that is $\sqrt{n}$-consistent, asymptotically normal, and easy to compute. Furthermore, when uncorrelatedness is intrinsic -- as in vector autoregressive (VAR) models -- our framework provides a transparent overidentification test. Monte Carlo experiments show favorable finite-sample performance, and two applications -- "Returns to Schooling" and "Uncertainty and the Business Cycle" -- demonstrate its practical value.

☆ Dual Knowledge-Enhanced Two-Stage Reasoner for Multimodal Dialog Systems

Xiaolin Chen, Xuemeng Song, Haokun Wen, Weili Guan, Xiangyu Zhao, Liqiang Nie

Textual response generation is pivotal for multimodal \mbox{task-oriented} dialog systems, which aims to generate proper textual responses based on the multimodal context. While existing efforts have demonstrated remarkable progress, there still exist the following limitations: 1) \textit{neglect of unstructured review knowledge} and 2) \textit{underutilization of large language models (LLMs)}. Inspired by this, we aim to fully utilize dual knowledge (\textit{i.e., } structured attribute and unstructured review knowledge) with LLMs to promote textual response generation in multimodal task-oriented dialog systems. However, this task is non-trivial due to two key challenges: 1) \textit{dynamic knowledge type selection} and 2) \textit{intention-response decoupling}. To address these challenges, we propose a novel dual knowledge-enhanced two-stage reasoner by adapting LLMs for multimodal dialog systems (named DK2R). To be specific, DK2R first extracts both structured attribute and unstructured review knowledge from external knowledge base given the dialog context. Thereafter, DK2R uses an LLM to evaluate each knowledge type's utility by analyzing LLM-generated provisional probe responses. Moreover, DK2R separately summarizes the intention-oriented key clues via dedicated reasoning, which are further used as auxiliary signals to enhance LLM-based textual response generation. Extensive experiments conducted on a public dataset verify the superiority of DK2R. We have released the codes and parameters.

♻ ☆ Cardiverse: Harnessing LLMs for Novel Card Game Prototyping EMNLP 2025

Danrui Li, Sen Zhang, Sam S. Sohn, Kaidong Hu, Muhammad Usman, Mubbasir Kapadia

The prototyping of computer games, particularly card games, requires extensive human effort in creative ideation and gameplay evaluation. Recent advances in Large Language Models (LLMs) offer opportunities to automate and streamline these processes. However, it remains challenging for LLMs to design novel game mechanics beyond existing databases, generate consistent gameplay environments, and develop scalable gameplay AI for large-scale evaluations. This paper addresses these challenges by introducing a comprehensive automated card game prototyping framework. The approach highlights a graph-based indexing method for generating novel game variations, an LLM-driven system for consistent game code generation validated by gameplay records, and a gameplay AI constructing method that uses an ensemble of LLM-generated heuristic functions optimized through self-play. These contributions aim to accelerate card game prototyping, reduce human labor, and lower barriers to entry for game developers. For code repo visit this http URL https://github.com/danruili/Cardiverse

comment: 37 pages, 13 figures, 8 tables. Accepted by EMNLP 2025

♻ ☆ Attention of a Kiss: Exploring Attention Maps in Video Diffusion for XAIxArts

Adam Cole, Mick Grierson

This paper presents an artistic and technical investigation into the attention mechanisms of video diffusion transformers. Inspired by early video artists who manipulated analog video signals to create new visual aesthetics, this study proposes a method for extracting and visualizing cross-attention maps in generative video models. Built on the open-source Wan model, our tool provides an interpretable window into the temporal and spatial behavior of attention in text-to-video generation. Through exploratory probes and an artistic case study, we examine the potential of attention maps as both analytical tools and raw artistic material. This work contributes to the growing field of Explainable AI for the Arts (XAIxArts), inviting artists to reclaim the inner workings of AI as a creative medium.

comment: 3rd international workshop on eXplainable AI for the Arts (XAIxArts) at the ACM Creativity and Cognition Conference June 2025

♻ ☆ "Humor, Art, or Misinformation?": A Multimodal Dataset for Intent-Aware Synthetic Image Detection

Anastasios Skoularikis, Stefanos-Iordanis Papadopoulos, Symeon Papadopoulos, Panagiotis C. Petrantonakis

Recent advances in multimodal AI have enabled progress in detecting synthetic and out-of-context content. However, existing efforts largely overlook the intent behind AI-generated images. To fill this gap, we introduce S-HArM, a multimodal dataset for intent-aware classification, comprising 9,576 "in the wild" image-text pairs from Twitter/X and Reddit, labeled as Humor/Satire, Art, or Misinformation. Additionally, we explore three prompting strategies (image-guided, description-guided, and multimodally-guided) to construct a large-scale synthetic training dataset with Stable Diffusion. We conduct an extensive comparative study including modality fusion, contrastive learning, reconstruction networks, attention mechanisms, and large vision-language models. Our results show that models trained on image- and multimodally-guided data generalize better to "in the wild" content, due to preserved visual context. However, overall performance remains limited, highlighting the complexity of inferring intent and the need for specialized architectures.

♻ ☆ PIN: A Knowledge-Intensive Dataset for Paired and Interleaved Multimodal Documents

Junjie Wang, Yuxiang Zhang, Minghao Liu, Yin Zhang, Yatai Ji, Weihao Xuan, Nie Lin, Kang Zhu, Zhiqiang Lin, Yiming Ren, Chunyang Jiang, Yiyao Yu, Zekun Wang, Tiezhen Wang, Wenhao Huang, Jie Fu, Qunshu Lin, Yujiu Yang, Ge Zhang, Ruibin Yuan, Bei Chen, Wenhu Chen

Recent advancements in large multimodal models (LMMs) have leveraged extensive multimodal datasets to enhance capabilities in complex knowledge-driven tasks. However, persistent challenges in perceptual and reasoning errors limit their efficacy, particularly in interpreting intricate visual data and deducing multimodal relationships. To address these issues, we introduce PIN (Paired and INterleaved multimodal documents), a novel data format designed to foster a deeper integration of visual and textual knowledge. The PIN format uniquely combines semantically rich Markdown files, which preserve fine-grained textual structures, with holistic overall images that capture the complete document layout. Following this format, we construct and release two large-scale, open-source datasets: PIN-200M (~200 million documents) and PIN-14M (~14 million), compiled from diverse web and scientific sources in both English and Chinese. To maximize usability, we provide detailed statistical analyses and equip the datasets with quality signals, enabling researchers to easily filter and select data for specific tasks. Our work provides the community with a versatile data format and substantial resources, offering a foundation for new research in pre-training strategies and the development of more powerful knowledge-intensive LMMs.

comment: Technical report v1.0

♻ ☆ MIRROR: Multi-Modal Pathological Self-Supervised Representation Learning via Modality Alignment and Retention

Tianyi Wang, Jianan Fan, Dingxin Zhang, Dongnan Liu, Yong Xia, Heng Huang, Weidong Cai

Histopathology and transcriptomics are fundamental modalities in oncology, encapsulating the morphological and molecular aspects of the disease. Multi-modal self-supervised learning has demonstrated remarkable potential in learning pathological representations by integrating diverse data sources. Conventional multi-modal integration methods primarily emphasize modality alignment, while paying insufficient attention to retaining the modality-specific structures. However, unlike conventional scenarios where multi-modal inputs share highly overlapping features, histopathology and transcriptomics exhibit pronounced heterogeneity, offering orthogonal yet complementary insights. Histopathology provides morphological and spatial context, elucidating tissue architecture and cellular topology, whereas transcriptomics delineates molecular signatures through gene expression patterns. This inherent disparity introduces a major challenge in aligning them while maintaining modality-specific fidelity. To address these challenges, we present MIRROR, a novel multi-modal representation learning method designed to foster both modality alignment and retention. MIRROR employs dedicated encoders to extract comprehensive features for each modality, which is further complemented by a modality alignment module to achieve seamless integration between phenotype patterns and molecular profiles. Furthermore, a modality retention module safeguards unique attributes from each modality, while a style clustering module mitigates redundancy and enhances disease-relevant information by modeling and aligning consistent pathological signatures within a clustering space. Extensive evaluations on TCGA cohorts for cancer subtyping and survival analysis highlight MIRROR's superior performance, demonstrating its effectiveness in constructing comprehensive oncological feature representations and benefiting the cancer diagnosis.

comment: 18 pages, 7 figures, 10 tables. Code available at https://github.com/TianyiFranklinWang/MIRROR. Project page: https://tianyifranklinwang.github.io/MIRROR

☆ Prescribe-then-Select: Adaptive Policy Selection for Contextual Stochastic Optimization

Caio de Prospero Iglesias, Kimberly Villalobos Carballo, Dimitris Bertsimas

We address the problem of policy selection in contextual stochastic optimization (CSO), where covariates are available as contextual information and decisions must satisfy hard feasibility constraints. In many CSO settings, multiple candidate policies--arising from different modeling paradigms--exhibit heterogeneous performance across the covariate space, with no single policy uniformly dominating. We propose Prescribe-then-Select (PS), a modular framework that first constructs a library of feasible candidate policies and then learns a meta-policy to select the best policy for the observed covariates. We implement the meta-policy using ensembles of Optimal Policy Trees trained via cross-validation on the training set, making policy choice entirely data-driven. Across two benchmark CSO problems--single-stage newsvendor and two-stage shipment planning--PS consistently outperforms the best single policy in heterogeneous regimes of the covariate space and converges to the dominant policy when such heterogeneity is absent. All the code to reproduce the results can be found at https://anonymous.4open.science/r/Prescribe-then-Select-TMLR.

☆ Machine Learning with Multitype Protected Attributes: Intersectional Fairness through Regularisation

Ho Ming Lee, Katrien Antonio, Benjamin Avanzi, Lorenzo Marchi, Rui Zhou

Ensuring equitable treatment (fairness) across protected attributes (such as gender or ethnicity) is a critical issue in machine learning. Most existing literature focuses on binary classification, but achieving fairness in regression tasks-such as insurance pricing or hiring score assessments-is equally important. Moreover, anti-discrimination laws also apply to continuous attributes, such as age, for which many existing methods are not applicable. In practice, multiple protected attributes can exist simultaneously; however, methods targeting fairness across several attributes often overlook so-called "fairness gerrymandering", thereby ignoring disparities among intersectional subgroups (e.g., African-American women or Hispanic men). In this paper, we propose a distance covariance regularisation framework that mitigates the association between model predictions and protected attributes, in line with the fairness definition of demographic parity, and that captures both linear and nonlinear dependencies. To enhance applicability in the presence of multiple protected attributes, we extend our framework by incorporating two multivariate dependence measures based on distance covariance: the previously proposed joint distance covariance (JdCov) and our novel concatenated distance covariance (CCdCov), which effectively address fairness gerrymandering in both regression and classification tasks involving protected attributes of various types. We discuss and illustrate how to calibrate regularisation strength, including a method based on Jensen-Shannon divergence, which quantifies dissimilarities in prediction distributions across groups. We apply our framework to the COMPAS recidivism dataset and a large motor insurance claims dataset.

☆ Expected Signature Kernels for Lévy Rough Paths

Peter K. Friz, Paul P. Hager

The expected signature kernel arises in statistical learning tasks as a similarity measure of probability measures on path space. Computing this kernel for known classes of stochastic processes is an important problem that, in particular, can help reduce computational costs. Building on the representation of the expected signature of (inhomogeneous) L\'evy processes with absolutely continuous characteristics as the development of an absolutely continuous path in the extended tensor algebra [F.-H.-Tapia, Forum of Mathematics: Sigma (2022), "Unified signature cumulants and generalized Magnus expansions"], we extend the arguments developed for smooth rough paths in [Lemercier-Lyons-Salvi, "Log-PDE Methods for Rough Signature Kernels"] to derive a PDE system for the expected signature of inhomogeneous L\'evy processes. As a specific example, we see that the expected signature kernel of Gaussian martingales satisfies a Goursat PDE.

♻ ☆ Cauchy Random Features for Operator Learning in Sobolev Space

Chunyang Liao, Deanna Needell, Hayden Schaeffer

Operator learning is the approximation of operators between infinite dimensional Banach spaces using machine learning approaches. While most progress in this area has been driven by variants of deep neural networks such as the Deep Operator Network and Fourier Neural Operator, the theoretical guarantees are often in the form of a universal approximation property. However, the existence theorems do not guarantee that an accurate operator network is obtainable in practice. Motivated by the recent kernel-based operator learning framework, we propose a random feature operator learning method with theoretical guarantees and error bounds. The random feature method can be viewed as a randomized approximation of a kernel method, which significantly reduces the computation requirements for training. We provide a generalization error analysis for our proposed random feature operator learning method along with comprehensive numerical results. Compared to kernel-based method and neural network methods, the proposed method can obtain similar or better test errors across benchmarks examples with significantly reduced training times. An additional advantages it that our implementation is simple and does require costly computational resources, such as GPU.

comment: 31 pages

♻ ☆ Rescaled Influence Functions: Accurate Data Attribution in High Dimension

Ittai Rubinstein, Samuel B. Hopkins

How does the training data affect a model's behavior? This is the question we seek to answer with data attribution. The leading practical approaches to data attribution are based on influence functions (IF). IFs utilize a first-order Taylor approximation to efficiently predict the effect of removing a set of samples from the training set without retraining the model, and are used in a wide variety of machine learning applications. However, especially in the high-dimensional regime (# params $\geq \Omega($# samples$)$), they are often imprecise and tend to underestimate the effect of sample removals, even for simple models such as logistic regression. We present rescaled influence functions (RIF), a new tool for data attribution which can be used as a drop-in replacement for influence functions, with little computational overhead but significant improvement in accuracy. We compare IF and RIF on a range of real-world datasets, showing that RIFs offer significantly better predictions in practice, and present a theoretical analysis explaining this improvement. Finally, we present a simple class of data poisoning attacks that would fool IF-based detections but would be detected by RIF.

♻ ☆ A Certified Unlearning Approach without Access to Source Data ICML 2025

Umit Yigit Basaran, Sk Miraj Ahmed, Amit Roy-Chowdhury, Basak Guler

With the growing adoption of data privacy regulations, the ability to erase private or copyrighted information from trained models has become a crucial requirement. Traditional unlearning methods often assume access to the complete training dataset, which is unrealistic in scenarios where the source data is no longer available. To address this challenge, we propose a certified unlearning framework that enables effective data removal \final{without access to the original training data samples}. Our approach utilizes a surrogate dataset that approximates the statistical properties of the source data, allowing for controlled noise scaling based on the statistical distance between the two. \updated{While our theoretical guarantees assume knowledge of the exact statistical distance, practical implementations typically approximate this distance, resulting in potentially weaker but still meaningful privacy guarantees.} This ensures strong guarantees on the model's behavior post-unlearning while maintaining its overall utility. We establish theoretical bounds, introduce practical noise calibration techniques, and validate our method through extensive experiments on both synthetic and real-world datasets. The results demonstrate the effectiveness and reliability of our approach in privacy-sensitive settings.

comment: Accepted by ICML 2025 Updated related work section to include relevant citation

♻ ☆ Accelerating Hamiltonian Monte Carlo for Bayesian Inference in Neural Networks and Neural Operators

Ponkrshnan Thiagarajan, Tamer A. Zaki, Michael D. Shields

Hamiltonian Monte Carlo (HMC) is a powerful and accurate method to sample from the posterior distribution in Bayesian inference. However, HMC techniques are computationally demanding for Bayesian neural networks due to the high dimensionality of the network's parameter space and the non-convexity of their posterior distributions. Therefore, various approximation techniques, such as variational inference (VI) or stochastic gradient MCMC, are often employed to infer the posterior distribution of the network parameters. Such approximations introduce inaccuracies in the inferred distributions, resulting in unreliable uncertainty estimates. In this work, we propose a hybrid approach that combines inexpensive VI and accurate HMC methods to efficiently and accurately quantify uncertainties in neural networks and neural operators. The proposed approach leverages an initial VI training on the full network. We examine the influence of individual parameters on the prediction uncertainty, which shows that a large proportion of the parameters do not contribute substantially to uncertainty in the network predictions. This information is then used to significantly reduce the dimension of the parameter space, and HMC is performed only for the subset of network parameters that strongly influence prediction uncertainties. This yields a framework for accelerating the full batch HMC for posterior inference in neural networks. We demonstrate the efficiency and accuracy of the proposed framework on deep neural networks and operator networks, showing that inference can be performed for large networks with tens to hundreds of thousands of parameters. We show that this method can effectively learn surrogates for complex physical systems by modeling the operator that maps from upstream conditions to wall-pressure data on a cone in hypersonic flow.

♻ ☆ The Efficiency Frontier: Classical Shadows versus Quantum Footage

Shuowei Ma, Junyu Liu

Interfacing quantum and classical processors is an important subroutine in full-stack quantum algorithms. The so-called "classical shadow" method efficiently extracts essential classical information from quantum states, enabling the prediction of many properties of a quantum system from only a few measurements. However, for a small number of highly non-local observables, or when classical post-processing power is limited, the classical shadow method is not always the most efficient choice. Here, we address this issue quantitatively by performing a full-stack resource analysis that compares classical shadows with "quantum footage," which refers to direct quantum measurement. Under certain assumptions, our analysis illustrates a boundary of download efficiency between classical shadows and quantum footage. For observables expressed as linear combinations of Pauli matrices, the classical shadow method outperforms direct measurement when the number of observables is large and the Pauli weight is small. For observables in the form of large Hermitian sparse matrices, the classical shadow method shows an advantage when the number of observables, the sparsity of the matrix, and the number of qubits fall within a certain range. The key parameters influencing this behavior include the number of qubits $n$, observables $M$, sparsity $k$, Pauli weight $w$, accuracy requirement $\epsilon$, and failure tolerance $\delta$. We also compare the resource consumption of the two methods on different types of quantum computers and identify break-even points where the classical shadow method becomes more efficient, which vary depending on the hardware. This paper opens a new avenue for quantitatively designing optimal strategies for hybrid quantum-classical tomography and provides practical insights for selecting the most suitable quantum measurement approach in real-world applications.

comment: 23 pages, many figures. v2: changes gibberish texts due to latex compilation error

♻ ☆ Counterfactual Cocycles: A Framework for Robust and Coherent Counterfactual Transports

Hugh Dance, Benjamin Bloem-Reddy

Estimating joint distributions (a.k.a. couplings) over counterfactual outcomes is central to personalized decision-making and treatment risk assessment. Two emergent frameworks with identifiability guarantees are: (i) bijective structural causal models (SCMs), which are flexible but brittle to mis-specified latent noise; and (ii) optimal-transport (OT) methods, which avoid latent noise assumptions but can produce incoherent counterfactual transports which fail to identify higher-order couplings. In this work, we bridge the gap with \emph{counterfactual cocycles}: a framework for counterfactual transports that use algebraic structure to provide coherence and identifiability guarantees. Every counterfactual cocycle corresponds to an equivalence class of SCMs, however the cocycle is invariant to the latent noise distribution, enabling us to sidestep various mis-specification problems. We characterize the structure of all identifiable counterfactual cocycles; propose flexible model parameterizations; introduce a novel cocycle estimator that avoids any distributional assumptions; and derive mis-specification robustness properties of the resulting counterfactual inference method. We demonstrate state-of-the-art performance and noise-robustness of counterfactual cocycles across synthetic benchmarks and a 401(k) eligibility study.

♻ ☆ Convergence of Batch Asynchronous Stochastic Approximation With Applications to Reinforcement Learning

Rajeeva L. Karandikar, M. Vidyasagar

We begin by briefly surveying some results on the convergence of the Stochastic Gradient Descent (SGD) Method, proved in a companion paper by the present authors. These results are based on viewing SGD as a version of Stochastic Approximation (SA). Ever since its introduction in the classic paper of Robbins and Monro in 1951, SA has become a standard tool for finding a solution of an equation of the form $f(\theta) = 0$, when only noisy measurements of $f(\cdot)$ are available. In most situations, \textit{every component} of the putative solution $\theta_t$ is updated at each step $t$. In some applications in Reinforcement Learning (RL), \textit{only one component} of $\theta_t$ is updated at each $t$. This is known as \textbf{asynchronous} SA. In this paper, we study \textbf{Block Asynchronous SA (BASA)}, in which, at each step $t$, \textit{some but not necessarily all} components of $\theta_t$ are updated. The theory presented here embraces both conventional (synchronous) SA as well as asynchronous SA, and all in-between possibilities. We provide sufficient conditions for the convergence of BASA, and also prove bounds on the \textit{rate} of convergence of $\theta_t$ to the solution. For the case of conventional SGD, these results reduce to those proved in our companion paper. Then we apply these results to the problem of finding a fixed point of a map with only noisy measurements. This problem arises frequently in RL. We prove sufficient conditions for convergence as well as estimates for the rate of convergence.

comment: 34 pages, 1 figure

♻ ☆ Convergence of Momentum-Based Optimization Algorithms with Time-Varying Parameters

Mathukumalli Vidyasagar

In this paper, we present a unified algorithm for stochastic optimization that makes use of a "momentum" term; in other words, the stochastic gradient depends not only on the current true gradient of the objective function, but also on the true gradient at the previous iteration. Our formulation includes the Stochastic Heavy Ball (SHB) and the Stochastic Nesterov Accelerated Gradient (SNAG) algorithms as special cases. In addition, in our formulation, the momentum term is allowed to vary as a function of time (i.e., the iteration counter). The assumptions on the stochastic gradient are the most general in the literature, in that it can be biased, and have a conditional variance that grows in an unbounded fashion as a function of time. This last feature is crucial in order to make the theory applicable to "zero-order" methods, where the gradient is estimated using just two function evaluations. We present a set of sufficient conditions for the convergence of the unified algorithm. These conditions are natural generalizations of the familiar Robbins-Monro and Kiefer-Wolfowitz-Blum conditions for standard stochastic gradient descent. We also analyze another method from the literature for the SHB algorithm with a time-varying momentum parameter, and show that it is impracticable.

comment: 36 pages

♻ ☆ Toward a Metrology for Artificial Intelligence: Hidden-Rule Environments and Reinforcement Learning

Christo Mathew, Wentian Wang, Jacob Feldman, Lazaros K. Gallos, Paul B. Kantor, Vladimir Menkov, Hao Wang

We investigate reinforcement learning in the Game Of Hidden Rules (GOHR) environment, a complex puzzle in which an agent must infer and execute hidden rules to clear a 6$\times$6 board by placing game pieces into buckets. We explore two state representation strategies, namely Feature-Centric (FC) and Object-Centric (OC), and employ a Transformer-based Advantage Actor-Critic (A2C) algorithm for training. The agent has access only to partial observations and must simultaneously infer the governing rule and learn the optimal policy through experience. We evaluate our models across multiple rule-based and trial-list-based experimental setups, analyzing transfer effects and the impact of representation on learning efficiency.