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Sunday 26 April

Machine Learning

When PINNs Go Wrong: Pseudo-Time Stepping Against Spurious Solutions

Physics-informed neural networks (PINNs) provide a promising machine learning framework for solving partial differential equations, but their training often breaks down on challenging problems, sometimes converging to physically incorrect solutions despite achieving small residual losses. This failure, we argue, is not merely an optimization difficulty. Rather, it reflects a fundamental weakness of the empirical PDE residual loss, which can admit trivial or spurious solutions during training. From this perspective, we revisit pseudo-time stepping, a technique that has recently shown strong empirical success in PINNs. We show that its main benefit is not simply to ease optimization; instead, when combined with collocation-point resampling, it helps reveal and avoid spurious solutions. At the same time, we find that the effectiveness of pseudo-time stepping depends critically on the choice of step size, which cannot be tuned reliably from the training loss alone. To overcome this limitation, we propose an adaptive pseudo-time stepping strategy that selects the step size from a finite-difference surrogate of the local residual Jacobian, yielding the largest step permitted by local stability without per-problem tuning. Across a diverse set of PDE benchmarks, the proposed method consistently improves both accuracy and robustness. Together, these findings provide a clearer understanding of why PINNs fail and suggest a practical pathway toward more reliable physics-informed learning. All code and data accompanying this manuscript are available at https://github.com/sifanexisted/jaxpi2.
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All authors Sifan Wang, Shawn Koohy, Yiping Lu, Paris Perdikaris

Machine Learning · Cross-listed from cs.NI

Multi-Plane HyperX: A Low-Latency and Cost-Effective Network for Large-Scale AI and HPC Systems

Multi-plane architectures have become increasingly prevalent in the Fat-Tree networks of AI data centers. By leveraging multiple ports on a single network interface card (NIC) or multiple NICs within a scale-up domain, each port or NIC is allocated to an independent network plane, thereby provisioning the overall system with multiple network planes. However, no prior literature has explored the application of multi-plane technologies to direct networks such as HyperX. This paper investigates the multi-plane HyperX network and demonstrates that, compared to state-of-the-art network topologies like multi-plane Fat-Tree, Dragonfly, and Dragonfly+, the multi-plane HyperX architecture achieves a significantly smaller network diameter and superior cost-effectiveness.
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Machine Learning

Autocorrelation Reintroduces Spectral Bias in KANs for Time Series Forecasting

Existing theory suggests that Kolmogorov-Arnold Networks (KANs) can overcome the spectral bias commonly observed in neural networks under the assumption that inputs are statistically independent. However, this assumption does not hold in time series forecasting (TSF), where inputs are lagged observations with strong temporal autocorrelation. Through theoretical analysis and empirical validation, we obtain an unexpected finding: temporal autocorrelation reintroduces spectral bias in KANs, and the bias becomes increasingly pronounced as the degree of autocorrelation increases. This suggests that standard KANs may face substantial difficulties in TSF with strongly autocorrelated inputs. To address this problem, we introduce the Discrete Cosine Transform (DCT) to reduce the correlations among the network inputs. As expected, experimental results reveal that DCT preprocessing substantially reduces the observed low-frequency preference in TSF. This result also corroborates that the spectral bias of KANs in TSF tasks is indeed induced by the autocorrelation among input variables.
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Machine Learning · Cross-listed from stat.ML

Probabilistic Graphical Model using Graph Neural Networks for Bayesian Inversion of Discrete Structural Component States

The health condition of components in civil infrastructures can be described by various discrete states according to their performance degradation. Inferring these states from measurable responses is typically an ill-posed inverse problem. Although Bayesian methods are well-suited to tackle such problems, computing the posterior probability density function (PDF) presents challenges. The likelihood function cannot be analytically formulated due to the unclear relationship between discrete states and structural responses, and the high-dimensional state parameters resulting from numerous components severely complicates the computation of the marginal likelihood function. To address these challenges, this study proposes a novel Bayesian inversion paradigm for discrete variables based on Probabilistic Graphical Models (PGMs). The Markov networks are employed as modeling tools, with model parameters learned from data and structural topology prior. It has been proved that inferring this PGM produces the same probabilistic estimation as the posterior PDF derived from Bayesian inference, which effectively solves the above challenges. The inference is accomplished by Graph Neural Networks (GNNs), and a graph property-based GNN training strategy is developed to enable accurate inference across varying graph scales, thereby significantly reducing the computational overhead in high-dimensional problems. Both synthetic and experimental data are used to validate the proposed framework
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All authors Teng Li, Stephen Wu, Yong Huang, James L. Beck, Hui Li

Machine Learning

Interpretable Physics-Informed Load Forecasting for U.S. Grid Resilience: SHAP-Guided Ensemble Validation in Hybrid Deep Learning Under Extreme Weather

Accurate short-term electricity load forecasting is a cornerstone of U.S. grid reliability; however, prevailing deep learning models remain opaque, limiting operator trust during extreme weather. A unified, interpretable, physics-informed ensemble framework is proposed, integrating a Convolutional Neural Network (CNN) branch for local feature extraction and a Transformer branch for long-range dependency modeling; the branches are fused through a validation-optimized weighted ensemble and regularized by a physics-informed loss derived from the piecewise parabolic temperature-demand relationship of the Electric Reliability Council of Texas (ERCOT) system. Post-hoc interpretability is provided through SHapley Additive exPlanations (SHAP) with the DeepExplainer backend, yielding global and event-level attributions. Using eight years of ERCOT hourly load data (2018-2025) fused with Automated Surface Observing System (ASOS) records from three Texas stations, the framework achieves 713 MW MAE, 812 MW RMSE, and 1.18% MAPE on the test window. For Hampel-flagged extreme events, MAPE falls by 20.7% relative to its Transformer branch and by 40.5% relative to its CNN branch; an ablation confirms that the parabolic and ramp constraints drive a 14.7% RMSE reduction. SHAP analysis reveals a regime shift: temperature dominates under normal operation, whereas wind speed and precipitation become more influential during cold fronts and heatwaves.
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Machine Learning · Cross-listed from cs.AI

Do Transaction-Level and Actor-Level AML Queues Agree? An Empirical Evaluation of Granularity Effects on the Elliptic++ Graph

Graph-based anti-money laundering (AML) systems on blockchain networks can score suspicious activity at two granularity levels – transactions or actor addresses – yet compliance action is conducted per actor. This paper contributes an evaluation methodology for measuring how scoring granularity affects investigation queue composition under fixed review budgets. We formalize the evaluation through a projection framework mapping transaction-level scores to the actor-level action unit via four aggregation operators, and introduce budgeted investigation metrics – yield@budget, burden decomposition, and case fragmentation. Using the public Elliptic++ Bitcoin dataset (203,769 transactions; 822,942 address occurrences), we train independent random forest classifiers at each level under a causal temporal protocol and compare review queues through Jaccard overlap, burden decomposition, and feature-matching ablations. At one-percent budget, temporal evaluation yields mean Jaccard of 0.374 (SD 0.171); static pooled evaluation yields 0.087 (95% CI [0.079, 0.094]). An enriched address model receiving all 237 features produces even lower overlap (Jaccard=0.051), with 4.3% illicit per 100 reviews versus 30.2% for the transaction-projected queue. Address-level detection value is temporally concentrated: two timesteps exceed 91% illicit per 100 reviews while the static burden is only 3.4%. A fixed hybrid policy underperforms the best single-level queue by 5.05pp (CI [-10.2pp, -0.9pp]). These findings establish that scoring granularity is a consequential design variable for AML investigation systems – same data, same budget, different queues, different addresses investigated.
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Machine Learning

Do Prompt-Elicited Trajectories Reflect Training-Time Reward Hacking? A Systematic Study on Monitoring Training-Time Reward Hacking in Code Generation

Reward hacking in code generation, where models exploit evaluation loopholes to obtain high reward without correctly solving the intended task, poses a critical challenge for Reinforcement Learning (RL) and the deployment of reasoning models. Existing studies often rely on explicitly prompted hacking trajectories, but it remains unclear whether monitors trained on such data can detect reward hacks that arise without direct hacking instructions during RL training. In this work, we introduce Trace-and-Amplify, a framework for scalable curation of reward-hacking trajectories that arise during RL training without explicit hacking instructions. The framework uses unit-test tracers to identify hacking solutions when they occur and retains such trajectories for monitor training and evaluation. Through controlled comparisons between monitors trained on prompt-elicited hacking trajectories and training-time reward-hacking trajectories collected by Trace-and-Amplify, we find that (1) prompt-elicited-data-trained monitors often fail to generalize to trajectories curated by our framework, and (2) monitors trained on our Trace-and-Amplify trajectories demonstrate stronger generalizability to unseen hacking types. Our results indicate that prompted reward hacking data may not fully reflect training-time reward-hacking behaviors, and that relying solely on these data can lead to misleading conclusions. Codebase is available at https://github.com/LichenLillc/CoTMonitoring.git
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All authors Lichen Li, Hengguang Zhou, Yijun Liang, Tianyi Zhou, Cho-Jui Hsieh

Machine Learning · Cross-listed from cs.CV

Leveraging Cell-level Spatial Transcriptomics as Weak Supervision for Nuclei Classification

Deep learning-based nuclei analysis in histopathology relies heavily on large-scale, expert-curated datasets that are costly and difficult to scale across organs. To address this, we propose a scalable framework leveraging cell-level spatial transcriptomics (ST) as an alternative supervision source for nuclei classification. Cell-level ST provides both gene expression profiles and nucleus masks, enabling automatic generation of image-label pairs without manual annotation. We convert gene expression into cell-type labels and introduce an image-oriented classification strategy to effectively transfer these identities to histopathology images. Evaluated on unseen tissues, our framework achieves comparable segmentation and classification performance compared with conventional supervised approaches, despite using fewer manually annotated datasets.
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All authors Kazuya Nishimura, Ryoma Bise, Haruka Hirose, Yasuhiro Kojima

Machine Learning

Supernodes and Halos: Loss-Critical Hubs in LLM Feed-Forward Layers

We study the organization of channel-level importance in transformer feed-forward networks (FFNs). Using a Fisher-style loss proxy (LP) based on activation-gradient second moments, we show that loss sensitivity is concentrated in a small set of channels within each layer. In Llama-3.1-8B, the top 1% of channels per layer accounts for a median of 58.7% of LP mass, with a range of 33.0% to 86.1%. We call these loss-critical channels supernodes. Although FFN layers also contain strong activation outliers, LP-defined supernodes overlap only weakly with activation-defined outliers and are not explained by activation power or weight norms alone. Around this core, we find a weaker but consistent halo structure: some non-supernode channels share the supernodes' write support and show stronger redundancy with the protected core. We use one-shot structured FFN pruning as a diagnostic test of this organization. At 50% FFN sparsity, baselines that prune many supernodes degrade sharply, whereas our SCAR variants explicitly protect the supernode core; the strongest variant, SCAR-Prot, reaches perplexity 54.8 compared with 989.2 for Wanda-channel. The LP-concentration pattern appears across Mistral-7B, Llama-2-7B, and Qwen2-7B, remains visible in targeted Llama-3.1-70B experiments, and increases during OLMo-2-7B pretraining. These results suggest that LLM FFNs develop a small learned core of loss-critical channels, and that preserving this core is important for reliable structured pruning.
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Saturday 25 April

Machine Learning · Cross-listed from cs.PF

Benchmarking Storage Systems for Machine Learning Workloads Using NIO Bench

Machine learning training workloads place unique demands on storage systems, yet most existing benchmarks focus on computational throughput rather than file system I/O behavior. We present a benchmarking framework, Neural I/O Benchmark (NIO Bench), that characterizes storage access patterns across six diverse ML model architectures: Language Transformers, Vision Transformers, Diffusion Models, Spiking Neural Networks, Artificial Neural Networks, and Reinforcement Learning. Our framework employs a two-layer tracing approach combining Python-level I/O hooks for semantic phase context with Linux strace for complete syscall coverage including DataLoader worker subprocesses. We evaluate all six models on a Nautilus Kubernetes cluster with Ceph distributed file system. Our results reveal that I/O is heavily concentrated in data preparation, model loading, and model checkpointing. We also found that training is compute-bound rather than data-bound once data is staged, and that storage access follows an extreme power law where fewer than 10% of files account for over 90% of bytes transferred, and that read tail latency from cache misses on distributed storage is the primary storage bottleneck. These findings suggest that storage systems optimized for ML should prioritize aggressive data prefetching, page cache pinning, and efficient handling of bursty checkpoint writes.
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Machine Learning · Cross-listed from cs.AI

Fuzzy, Neutrosophic, and Uncertain Graph Theory: Properties and Applications

This book presents a comprehensive and systematic survey of graph theory under uncertainty, with particular emphasis on the unifying role of the uncertain graph framework. It reviews fundamental concepts, structural properties, graph classes, and graph parameters within fuzzy, neutrosophic, and related models, while also introducing a wide range of extensions such as uncertain digraphs, hypergraphs, superhypergraphs, and dynamic graphs. In addition to theoretical developments, the book explores practical applications, including uncertain molecular graphs, decision-making systems, graph neural networks, knowledge graphs, and cognitive maps. By organizing diverse uncertainty-aware graph models within a common perspective, this work provides a coherent framework for understanding their relationships, capabilities, and applications in complex systems.
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Machine Learning

Robustness of Refugee-Matching Gains to Off-Policy Evaluation Choices

Previous research has investigated the potential of refugee matching for boosting refugee outcomes, first considered by Bansak et al. (2018). This paper demonstrates the stability of counterfactual impact evaluation results in the context of refugee matching in the United States using a range of off-policy evaluation methods. In order to estimate counterfactual impact and test the robustness of our results, we employ several evaluation methods, including inverse probability weighting (IPW) and multiple variants of augmented inverse probability weighting (AIPW). We also consider various modifications, including alternative modeling architectures and different assignment procedures. The impact estimates remain consistent in magnitude in all scenarios as well as statistically significant in most cases. Furthermore, the estimates are also consistent with the results originally presented in Bansak et al. (2018).
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All authors Kirk Bansak, Elisabeth Paulson, Dominik Rothenhäusler, Jeremy Ferwerda, Jens Hainmueller, Michael Hotard

Machine Learning

From Canopy to Collision: A Hybrid Predictive Framework for Identifying Risk Factors in Tree-Involved Traffic Crashes

Tree-involved crashes represent a critical subset of run-off-road (ROR) collisions, often resulting in fatal or severe injuries due to high-energy impacts. This study develops a comprehensive analytical framework to identify and quantify risk factors contributing to crash severity in tree-involved collisions using the Crash Report Sampling System (CRSS) database spanning 2020-2023. The modeling framework follows a multi-step process. First, a machine learning based classification model (CatBoost) identifies key factors associated with binary crash injury severity (KA: fatal or incapacitating injury versus BC: non-incapacitating or possible injury). Second, SHapley Additive exPlanations (SHAP) tool is used to quantify and visualize the marginal effects of top influential factors on crash severity. Third, a binary logistic regression model estimates factor effects and validates SHAP-derived importance measures. Finally, SHAP interaction plots examine the combined effects of key contributing factors. Results reveal restraint non-use as the most influential predictor, with unrestrained occupants nearly three times more likely to experience severe outcomes due to ejection risk. Vehicle age, speeding violations, and driver impairment demonstrate substantial effects, reflecting reduced crashworthiness, increased impact forces, and reduced control capabilities. Critical interactions emerge between lighting conditions and vehicle age, speeding and lighting conditions, restraint use and vehicle age, and road surface and speeding, demonstrating additive risk effects with specific interactions. These findings provide critical insights for targeted safe system-based interventions, including enhanced seat belt enforcement, speed management in reduced visibility conditions, and vehicle fleet modernization.
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All authors Abdul Azim, Ahmed Hossain, Soumyadip Maitra, Panick Kalambay

Machine Learning · Cross-listed from cs.MM

OceanPile: A Large-Scale Multimodal Ocean Corpus for Foundation Models

The vast and underexplored ocean plays a critical role in regulating global climate and supporting marine biodiversity, yet artificial intelligence has so far delivered limited impact in this domain due to a fundamental data bottleneck. Specifically, ocean data are highly fragmented across disparate sources and inherently exhibit multi-modal, high-noise, and weakly labeled characteristics, lacking unified schemas and semantic alignment. Although Multimodal Large Language Models (MLLMs) have achieved remarkable success in general domains, their application to ocean science remains severely constrained by the absence of large-scale, well-aligned multimodal datasets tailored to marine environments. To bridge this gap, we introduce OceanPile, a large-scale multimodal corpus designed for ocean foundation models. It comprises three key components: OceanCorpus, a unified collection integrating sonar data, underwater imagery, marine science visuals, and scientific text from diverse authoritative sources; OceanInstruction, a high-quality instruction dataset synthesized via a novel pipeline guided by a hierarchical Ocean Concept Knowledge Graph; and OceanBenchmark, a manually curated evaluation benchmark for rigorous assessment. We establish a multi-stage quality control process to ensure scientific validity and alignment across modalities. Experimental validation demonstrates significant performance improvements for models trained on our data. All datasets are publicly released to advance the field of marine artificial intelligence and empower domain-specific MLLMs.
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All authors Yida Xue, Ningyu Zhang, Tingwei Wu, Zhe Ma, Daxiong Ji, Zhao Wang, Guozhou Zheng, Huajun Chen

Machine Learning

GAZE: Grounded Agentic Zero-shot Evaluation with Viewer-Level Tools and Literature Retrieval on Rare Brain MRI

Vision-language models (VLMs) read an image and produce text in a single forward pass, whereas radiologists typically inspect an image several times and consult the literature before writing a report. We introduce GAZE (Grounded Agentic Zero-shot Evaluation), a framework that lets a medical VLM work in this iterative way by calling viewer-level tools (zoom, windowing, contrast, edge detection) and two retrieval tools backed by the U.S. National Library of Medicine (PubMed for medical literature, Open-i for radiological images), with structured outputs validated against a schema and full tool-call traces recorded for auditability. On NOVA, a benchmark of 906 brain MRI cases covering 281 rare neurological conditions, GAZE reaches 58.2 mean average precision (mAP) at intersection-over-union (IoU) 0.3 for lesion localisation and 34.9% Top-1 diagnostic accuracy under a joint protocol that scores captioning, diagnosis, and localisation from the image alone, without task-specific fine-tuning. Before any tool is used, structured prompting and schema-validated outputs already improve over the published Gemini 2.0 Flash baseline (20.2 to 29.4 mAP@0.3), so framework design is itself an experimental variable. Tool use helps rare pathologies disproportionately: the fraction of cases with IoU > 0.3 rises from 17% to 58% for diagnoses with three or fewer examples versus 25% to 68% for common conditions ($\geq$10 cases), with gains tracking engagement (Gemini 3 Flash: Cohen's d = 0.79, 11.8 tool calls per case; Gemini 2.0 Flash: tools used in 8.2% of cases, no significant benefit). Retrieval ablations additionally reveal a model-dependent trade-off in which gains in diagnosis can coincide with losses in localisation, reinforcing the case for joint evaluation of diagnosis, localisation, and captioning in medical VLMs.
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Machine Learning · Cross-listed from cs.CV

Latent Space Probing for Adult Content Detection in Video Generative Models

The rapid proliferation of AI-powered video generation systems has introduced significant challenges in content moderation, particularly with respect to adult and sexually explicit material. Existing detection methods operate on either prompts or decoded pixel-space outputs. Therefore, both approaches are blind to the rich internal representations formed during generation. In this paper, we propose a novel latent space probing framework that intercepts the denoised latent representations produced by the CogVideoX video diffusion model during inference and attaches lightweight classifiers to perform real-time adult content detection. To support this work, we construct a large-scale binary dataset of 11039 ten-second video clips (5086 violating, 5953 non-violating) sourced from adult websites and YouTube respectively. We introduce two lightweight probing classifier architectures. We train and evaluate it on the dataset. Our work demonstrates that latent-space signals encode strong discriminative features for harmful content detection, achieving 97.29% F1 on our held-out test set with an overhead in the 4-6ms range. Our results suggest that probing the latent space results in improvements in both detection performance as well as cost.
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Machine Learning

GeoCert: Certified Geometric AI for Reliable Forecasting

Forecasting systems in science must be accurate, physically consistent, and certifiably reliable. Most existing models address prediction, constraint enforcement, and verification separately, limiting scalability and interpretability. We introduce GeoCert, a geometric AI framework that unifies forecasting, physical reasoning, and formal verification within a single differentiable computation. GeoCert formulates forecasting as evolution along a hyperbolic manifold, where negative curvature induces contraction dynamics, intrinsic robustness, and logarithmic-time certification. A hierarchical constraint architecture separates universal physical laws from domain-specific dynamics, enabling certified generalization across energy, climate, finance, and transportation systems. GeoCert achieves state-of-the-art accuracy while reducing computational cost by 97.5% and maintaining better certification rates. By embedding verification into the geometry of learning, GeoCert transforms forecasting from empirical approximation to formally verified inference, offering a scalable foundation for trustworthy, reproducible, and physically grounded scientific AI.
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All authors Regina Zhang, Zongru Li, Honggang Wen, Xiaofeng Liu, Siu-Ming Yiu, Pietro Liò, Kwok-Yan Lam

Machine Learning

Hybrid JIT-CUDA Graph Optimization for Low-Latency Large Language Model Inference

Large Language Models (LLMs) have achieved strong performance across natural language and multimodal tasks, yet their practical deployment remains constrained by inference latency and kernel launch overhead, particularly in interactive, short-sequence settings. This paper presents a hybrid runtime framework that combines Just-In-Time (JIT) compilation with CUDA Graph execution to reduce launch overhead while preserving runtime flexibility during autoregressive decoding. The framework partitions transformer inference into static components executed via CUDA Graph replay and dynamic components handled through JIT-compiled kernels, enabling asynchronous graph capture and reuse across decoding steps. We evaluate the proposed approach on LLaMA-2 7B using single-GPU, batch-size-one inference across prompt lengths from 10 to 500 tokens. Experimental results show that the hybrid runtime reduces Time-to-First-Token (TTFT) by up to 66.0% and achieves lower P99 latency compared with TensorRT-LLM in this regime. These results indicate that hybrid JIT-CUDA Graph execution can effectively reduce inference latency and variance for short-sequence LLM workloads, making it a practical optimization strategy for latency-sensitive AI applications.
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Machine Learning

Evaluating CUDA Tile for AI Workloads on Hopper and Blackwell GPUs

NVIDIA's CUDA Tile (CuTile) introduces a Python-based, tile-centric abstraction for GPU kernel development that aims to simplify programming while retaining Tensor Core and Tensor Memory Accelerator (TMA) efficiency on modern GPUs. We present the first independent, cross-architecture evaluation of CuTile against established approaches such as cuBLAS, Triton, WMMA, and raw SIMT on three NVIDIA GPUs spanning Hopper and Blackwell: H100 NVL, B200, and RTX PRO 6000 Blackwell Server Edition. We benchmark representative AI workloads, including GEMM, fused multi-head attention, and end-to-end LLM inference in BF16/FP16 precision, to assess both performance and portability. Our results show that CuTile effectiveness is strongly workload- and architecture-dependent. On datacenter-class Blackwell (B200), CuTile achieves up to 1007 TFLOP/s for fused attention, outperforming FlashAttention-2 by 2.5x while requiring only 60 lines of Python kernel code. For GEMM, CuTile reaches 52-79% of cuBLAS performance in 22 lines of code (versus 123 for WMMA), making it a practical replacement for hand-written CUDA kernels but not yet for vendor-optimized libraries. However, the same CuTile attention kernel achieves only 53% of FlashAttention-2 throughput on RTX PRO 6000 (sm_120), exposing significant cross-architecture optimization gaps. In contrast, Triton sustains 62-101% of cuBLAS performance across all tested platforms without architecture-specific tuning, demonstrating substantially stronger portability.
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Machine Learning

Machine learning models for estimating counterfactuals in a single-arm inflammatory bowel disease study

Single-arm trials accelerate study timelines by reducing the number of patients that must be recruited for a concurrent control group. However, these designs require an alternative comparator to estimate treatment effects. One approach is to construct a virtual control arm using a machine learning (ML) model trained on external control data to predict the counterfactual outcomes of the treatment arm. Our aim in this study was to leverage virtual controls by developing and evaluating ML-based counterfactual outcome models trained on IFX-treated patients to predict 1-year steroid-free clinical remission (SFCR ) and a composite of C-reactive protein remission plus steroid-free clinical remission (CRP-SFCR) for ADA-treated pediatric Crohn's disease patients, and to compare the resulting IFX-versus-ADA treatment effect estimates with those obtained using propensity score matching to external controls. Five ML models were used to train counterfactual models on the observed IFX cohort data. The resulting models were used to predict the counterfactual outcomes for the ADA arm patients. LGBM yields the best OR closest to the propensity score matched reference, and all 95% CI results align with the conclusion from the reference study that no statistical difference in the primary and secondary outcomes has been observed between the patients treated with ADA or IFX. Our study supports virtual controls as a viable and effective substitute for expensive, lengthy or unethical patient recruitment in an inflammatory bowel disease (IBD) trial. The developed gradient boosted prediction model can be used as a pretrained model to generate IFX counterfactual predictions in future studies, pending external validation and assessment of transportability.
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All authors Dan Liu, Fida K. Dankar, Jennifer C. deBruyn, Amanda Ricciuto, Anne M. Griffiths, Thomas D. Walters, Khaled EI Emam

Machine Learning · Cross-listed from cs.AI

Ulterior Motives: Detecting Misaligned Reasoning in Continuous Thought Models

Chain-of-Thought (CoT) reasoning has emerged as a key technique for eliciting complex reasoning in Large Language Models (LLMs). Although interpretable, its dependence on natural language limits the model's expressive bandwidth. Continuous thought models address this bottleneck by reasoning in latent space rather than human-readable tokens. While they enable richer representations and faster inference, they raise a critical safety question: how can we detect misaligned reasoning in an uninterpretable latent space? To study this, we introduce MoralChain, a benchmark of 12,000 social scenarios with parallel moral/immoral reasoning paths. We train a continuous thought model with backdoor behavior using a novel dual-trigger paradigm - one trigger that arms misaligned latent reasoning ([T]) and another that releases harmful outputs ([O]). We demonstrate three findings: (1) continuous thought models can exhibit misaligned latent reasoning while producing aligned outputs, with aligned and misaligned reasoning occupying geometrically distinct regions of latent space; (2) linear probes trained on behaviorally-distinguishable conditions ([T][O] vs [O]) transfer to detecting armed-but-benign states ([T] vs baseline) with high accuracy; and (3) misalignment is encoded in early latent thinking tokens, suggesting safety monitoring for continuous thought models should target the "planning" phase of latent reasoning.
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Machine Learning · Cross-listed from cs.MA

Architecture Matters for Multi-Agent Security

Multi-agent systems (MAS), composed of networks of two or more autonomous AI agents, have become increasingly popular in production deployments, yet introduce security risks that do not arise in single-agent settings. Even if individual agents exhibit robust security, architectural decisions governing their coordination can create attack surfaces that have not been systematically characterized. In this work, we present an empirical study of how MAS design decisions shape the tradeoff between task performance and attack resistance. Across three agentic environments (browser, desktop, and code) and 13 architectural configurations, we use stagewise evaluations that distinguish planning refusal, execution-stage interception, partial harmful execution, and successful attack completion to study three key design choices: (i) agent roles, which determine how authority and responsibility are allocated; (ii) communication topology, which shapes how and when agents interact; and (iii) memory, which determines the context and state visibility accessible to each agent. We find that multi-agent architectures are more vulnerable than standalone agents in the majority of configurations, with attack success rates varying by up to 3.8x at comparable or higher benign accuracy, and that no single design is universally safer. These results motivate the development of further evaluations that move beyond the security properties of a single agent.
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All authors Ben Hagag, William L. Anderson, Christian Schroeder de Witt, Sarah Scheffler

Machine Learning · Cross-listed from cs.CL

A Benchmark Suite of Reddit-Derived Datasets for Mental Health Detection

The growing availability of online support groups has opened up new windows to study mental health through natural language processing (NLP). However, it is hindered by a lack of high-quality, well-validated datasets. Existing studies have a tendency to build task-specific corpora without collecting them into widely available resources, and this makes reproducibility as well as cross-task comparison challenging. In this paper, we present a uniform benchmark set of four Reddit-based datasets for disjoint but complementary tasks: (i) detection of suicidal ideation, (ii) binary general mental disorder detection, (iii) bipolar disorder detection, and (iv) multi-class mental disorder classification. All datasets were established upon diligent linguistic inspection, well-defined annotation guidelines, and human-judgmental verification. Inter-annotator agreement metrics always exceeded the baseline agreement score of 0.8, ensuring the labels' trustworthiness. Previous work's evidence of performance on both transformer and contextualized recurrent models demonstrates that these models receive excellent performances on tasks (F1 ~ 93-99%), further validating the usefulness of the datasets. By combining these resources, we establish a unifying foundation for reproducible mental health NLP studies with the ability to carry out cross-task benchmarking, multi-task learning, and fair model comparison. The presented benchmark suite provides the research community with an easy-to-access and varied resource for advancing computational approaches toward mental health research.
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Machine Learning · Cross-listed from cs.CV

From Edges to Depth: Probing the Spatial Hierarchy in Vision Transformers

Vision Transformers trained only on image classification routinely transfer to tasks that demand spatial understanding, yet they receive no spatial supervision during pretraining. We ask where and how robustly such structure is encoded. Probing a frozen ViT-B/16 layerwise for two complementary properties, local patch boundaries (BSDS500) and per-patch depth (NYU Depth V2), reveals a clear hierarchy: boundary structure becomes linearly decodable at layers 5-6 (AP = 0.833), while depth, which requires integrating global cues, peaks two to three layers later at layer 8 (MAE = 0.0875). Both signals collapse at the final classification layer, and random-weight controls confirm the encodings are learned rather than architectural. Causal interventions add specificity: ablating the single direction a linear depth probe reads degrades depth decoding by up to 165%, while ablating any other direction changes it by less than 1%. Targeted activation patching along that direction shows the depth signal is partially re-derived at each layer rather than passively carried in the residual stream, with mid-layer interventions persisting most strongly downstream. The result is that a classification-trained ViT develops an actively maintained spatial hierarchy that mirrors the early-to-late progression observed in the primate visual cortex.
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Machine Learning · Cross-listed from cs.CL

AI Safety Training Can be Clinically Harmful

Large language models are being deployed as mental health support agents at scale, yet only 16% of LLM-based chatbot interventions have undergone rigorous clinical efficacy testing, and simulations reveal psychological deterioration in over one-third of cases. We evaluate four generative models on 250 Prolonged Exposure (PE) therapy scenarios and 146 CBT cognitive restructuring exercises (plus 29 severity-escalated variants), scored by a three-judge LLM panel. All models scored near-perfectly on surface acknowledgment (~0.91-1.00) while therapeutic appropriateness collapsed to 0.22-0.33 at the highest severity for three of four models, with protocol fidelity reaching zero for two. Under CBT severity escalation, one model's task completeness dropped from 92% to 71% while the frontier model's safety-interference score fell from 0.99 to 0.61. We identify a systematic, modality-spanning failure: RLHF safety alignment disrupts the therapeutic mechanism of action by grounding patients during imaginal exposure, offering false reassurance, inserting crisis resources into controlled exercises, and refusing to challenge distorted cognitions mentioning self-harm in PE; and through task abandonment or safety-preamble insertion during CBT cognitive restructuring. These findings motivate a five-axis evaluation framework (protocol fidelity, hallucination risk, behavioral consistency, crisis safety, demographic robustness), mapped onto FDA SaMD and EU AI Act requirements. We argue that no AI mental health system should proceed to deployment without passing multi-axis evaluation across all five dimensions.
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All authors Suhas BN, Andrew M. Sherrill, Rosa I. Arriaga, Chris W. Wiese, Saeed Abdullah

Machine Learning · Cross-listed from cs.CR

Scalable and Verifiable Federated Learning for Cross-Institution Financial Fraud Detection

Financial fraud increasingly exploits institutional boundaries: laundering networks distribute transactions across multiple banks because no single institution can observe the full pattern. Federated Learning (FL) enables collaborative detection without raw data sharing, yet practical deployment in banking environments remains constrained by three pressures. First, homomorphic encryption schemes impose high computational costs that limit real-time aggregation at scale. Second, mask-based protocols such as Google's SecAgg require O(N^2) pairwise key exchanges, which become inefficient as participant count grows. Third, existing protocols provide limited verification that submitted gradient updates are well-formed, leaving aggregation vulnerable to consistency attacks. This paper presents Dynamic Sharded Federated Learning (DSFL), a secure aggregation framework for cross-institution fraud detection. DSFL introduces Dynamic Stochastic Sharding, which partitions participants into small cryptographically ephemeral clusters of fixed size m, reducing communication complexity to O(N*m). Within each cluster, participants submit Linear Integrity Tags, additive-homomorphic commitments that allow the server to verify update consistency without decryption. The mechanism detects inconsistent updates rather than malicious gradients. An Active Neighborhood Recovery protocol handles mid-round dropouts by reconstructing orphaned masks. Experiments on the ULB Credit Card Fraud Detection dataset (284,807 transactions across 10 simulated banking nodes) show that DSFL achieves approximately 34x lower aggregation latency than Paillier-based secure aggregation at N=1000, based on analytical extrapolation from empirical baselines, while maintaining 99% recovery fidelity under a 20% dropout regime. Global fraud recall reached 91.2% (+/-0.8%), above the 68% average of locally trained models.
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Machine Learning · Cross-listed from stat.ML

Inference of Online Newton Methods with Nesterov's Accelerated Sketching

Reliable decision-making with streaming data requires principled uncertainty quantification of online methods. While first-order methods enable efficient iterate updates, their inference procedures still require updating proper (covariance) matrices, incurring $O(d^2)$ time and memory complexity, and are sensitive to ill-conditioning and noise heterogeneity of the problem. This costly inference task offers an opportunity for more robust second-order methods, which are, however, bottlenecked by solving Newton systems with $O(d^3)$ complexity. In this paper, we address this gap by studying an online Newton method with Hessian averaging, where the Newton direction at each step is approximately computed using a sketch-and-project solver with Nesterov's acceleration, matching $O(d^2)$ complexity of first-order methods. For the proposed method, we quantify its uncertainty arising from both random data and randomized computation. Under standard smoothness and moment conditions, we establish global almost-sure convergence, prove asymptotic normality of the last iterate with a limiting covariance characterized by a Lyapunov equation, and develop a fully online covariance estimator with non-asymptotic convergence guarantees. We also connect the resulting uncertainty quantification to that of exact and sketched Newton methods without Nesterov's acceleration. Extensive experiments on regression models demonstrate the superiority of the proposed method for online inference.
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Machine Learning · Cross-listed from cs.CV

Knee-xRAI: An Explainable AI Framework for Automatic Kellgren-Lawrence Grading of Knee Osteoarthritis

Grading knee osteoarthritis (KOA) on plain radiographs is poorly reproducible across readers. A single-grade disagreement on the Kellgren-Lawrence (KL) scale can alter surgical management or redirect a patient from conservative therapy to intra-articular injection. Meanwhile, deep learning models that outperform human readers often offer no explanation for their decisions. We present Knee-xRAI, a pipeline that decomposes the grading process by mimicking clinical radiological workflows. It independently measures joint space narrowing (JSN), osteophytes, and subchondral sclerosis, then combines these findings into an explainable KL grade. Specifically, a U-Net++ architecture quantifies JSN via contour segmentation, an SE-ResNet-50 multi-task network grades osteophytes per anatomical site on the OARSI scale, and a hybrid texture-CNN detects binary sclerosis. This pipeline yields a 50-dimensional feature vector evaluated via an XGBoost-SHAP classifier (Path A, audit) and a ConvNeXt hybrid predictor (Path B, deployed). On 8,260 OAI-derived radiographs, the JSN module achieved a Dice score of 0.8909 and an mJSW ICC of 0.8674. Path A reached a QWK of 0.6294 and an AUC of 0.8046, confirming the structured feature vector carries substantial diagnostic signal. Path B achieved a QWK of 0.8436 and an AUC of 0.9017. SHAP analysis identifies JSN as the dominant feature, with osteophytes adding a consistent increment and sclerosis contributing marginally. Removing JSN evidence collapses KL3-KL4 recall while early grades remain intact, aligning with the KL diagnostic criteria. Knee-xRAI grounds every prediction in an auditable chain of measured radiographic findings, providing clinical transparency at the point of care.
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All authors Azmul A. Irfan, Nur Ahmad Khatim, Alfan Alfian Irfan, Achmad Zaki, Erike A. Suwarsono, Mansur M. Arief

Machine Learning

When Does Removing LayerNorm Help? Activation Bounding as a Regime-Dependent Implicit Regularizer

Dynamic Tanh (DyT) removes LayerNorm by bounding activations with a learned tanh(alpha x). We show that this bounding is a regime-dependent implicit regularizer, not a uniformly beneficial replacement. Across GPT-2-family models spanning 64M to 3.78B parameters and 1M to 118M tokens, with Llama and ViT cross-checks, DyT improves validation loss by 27.3% at 64M/1M but worsens it by 18.8% at 64M/118M; the 1M benefit vanishes with capacity (+1.7% at 3.78B), while the 118M penalty reaches +27.9%. The mechanism is measurable: 49% of DyT activations saturate at 1M versus 23% at 118M, and a 500-step saturation heuristic classifies DyT's sign with 75% raw in-sample accuracy on the 12-cell GPT-2 calibration set (AUC 0.75; 64% when adding Scale 5 stress cells), correctly labels 3/3 Llama checks, but only reaches 50% raw leave-one-scale-out accuracy. Three interventions support the bounding explanation: HardTanh reproduces the regime pattern, increasing alpha at 118M monotonically reduces DyT's penalty, and vanilla+dropout(p=0.5) matches DyT's data-rich loss. We also localize Llama-DyT collapse to SwiGLU gating, where saturation separates collapse from convergence in a 3-seed component ablation (r=0.94). Scope: all experiments are compute-limited (T/P < 1.84), below Chinchilla-optimal training.
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Machine Learning · Cross-listed from math.NT

On (not) learning the Möbius function

We prove lower bounds on learning the Möbius or Liouville function with a variety of standard learning techniques, including kernel methods, noisy gradient methods, and correlational statistical query algorithms. These results follow from quantitative bounds on the correlation of Möbius with digital characters of various finite abelian groups, where the group is dictated by the type of input data the algorithm is given. Using residues mod $p$ for many different primes corresponds to a cyclic group, and using the base $p$ expansion for a fixed prime corresponds to an elementary abelian $p$-group. We also note that lower bounds of this form are closely related to certain types of digital prime number theorems.
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