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Thursday 6 August

Machine Learning

Surv-IPTB: An Attention-Based Model for Estimating Individual Probability of Treatment Benefit with Survival Data

This work presents a novel attention-based framework for estimating the Individual Probability of Treatment Benefit (IPTB) in survival analysis contexts. The proposed model, called Surv-IPTB, directly quantifies the probability that a specific patient will experience extended survival time under treatment versus control. We reformulate IPTB estimation as a binary classification problem, leveraging pairwise patient comparisons across treatment and control cohorts. The framework incorporates a principled handling of right-censored observations through imprecise probability representations, where uncertain treatment effects are characterized by interval-valued probabilities. An attention mechanism with learnable query-key transformations enables flexible, data-driven aggregation of pairwise comparisons, while simultaneously learning soft class probabilities for censored cases. Through extensive experiments on synthetic datasets with complex nonlinear structures, including spiral, bell-shaped, and circular feature spaces, we demonstrate that our approach maintains robust performance across varying censoring rates and treatment effect strengths. The model consistently outperforms meta-learner baselines (T-learner and S-learner) equipped with random survival forests, Cox proportional hazards, and Beran estimators, particularly in challenging nonlinear scenarios where conventional methods exhibit significant degradation. The results establish the proposed attention-based framework as a scalable and statistically principled solution for personalized treatment benefit assessment in survival settings. The code implementing the model is publicly available.
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Machine Learning

The Tamed Subgradient Unadjusted Langevin Algorithm beyond Convexity

We study the problem of sampling from target distributions whose potentials are simultaneously non-smooth, subject to superlinear gradient growth, and non-convex. We introduce the Subgradient Tamed Unadjusted Langevin Algorithm (SG-TULA), a discretisation of the Langevin diffusion that operates directly on subgradients, without relying on computationally demanding smoothing procedures. To handle the superlinear regime, taming techniques are employed to produce a stable, explicit scheme. We derive non-asymptotic convergence bounds in Wasserstein-2 distance, with all constants tracked explicitly in terms of dimension and inverse temperature, improving upon the currently known rates for subgradient-based Langevin algorithms. We further provide excess risk estimates for the associated optimisation problem. We verify the assumptions, with explicit constants, for the regularized pretraining potential of a LLM in the GPT-2 lineage and the boosted coordinate-wise variant of SG-TULA pretrains the former competitively against finetuned AdamW and Muon, for which no comparable non-asymptotic guarantees are presently available.
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Machine Learning · Cross-listed from stat.ML

Stochastic Dynamics on Persistence Diagram Space via Reinforcement Learning

Persistence diagrams (PDs) provide stable and interpretable summaries of multiscale topological structure. While substantial progress has been made in the statistical analysis of PDs, existing literature often treats diagrams as static objects and provide limited frameworks for probabilistic modeling and stochastic evolution on PD space. We introduce a reinforcement learning framework for stochastic dynamics on PD space, where diagrams evolve through topology aware local edit operations. The dynamics define controlled Markov processes on spaces of finite PDs with variable cardinality. We establish conditions under which the induced Markov chains are irreducible, aperiodic, and geometrically ergodic, implying the existence of unique stationary probability laws on PD space. To guide the dynamics toward scientifically relevant topological targets, we formulate objectives that encompass distribution matching, task specific topological statistics, and structure-preserving compression. The resulting rewards balance task specific distributional targets, diagram fidelity, and complexity reduction, and yield a framework for adaptive topological simplification and probabilistic modeling. Experiments on synthetic and neuroimaging PDs demonstrate that the proposed framework can preserve dominant topological structure while reducing diagram complexity.
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Machine Learning · Cross-listed from cs.AI

Improving the Realism of Synthetic Clinical Benchmarks Under Utility Constraints

Synthetic clinical benchmarks for enterprise AI agents can pass existing utility checks and still remain structurally unrealistic, especially in privacy-sensitive healthcare settings where operational data are hard to access. We study how to improve such benchmarks without breaking the downstream utility checks already used in practice. We formulate benchmark revision as utility-constrained realism improvement: dataset changes should increase realism while staying above an operational utility floor. We instantiate this idea on a care-gap benchmark derived from Synthea-generated patients exercised through demonstration electronic health record workflows and then processed by the same downstream pipeline as operational data. Realism is measured through missingness structure, simplicity, structural plausibility, and population alignment. The baseline benchmark is extremely thin: sampled-pair missingness is 79.44%, only 12.75% of rows are actionable, 38.94% of patients have zero actionable measures, and top-three token concentration reaches 100.0%. Two deterministic revisions improve these panels while remaining above the current utility floor, whereas a naive densification control preserves unrealistic templating. We further show that internal benchmark realism and source fidelity to an aggregate operational reference are related but distinct objectives. These results suggest that synthetic benchmark quality should be optimized explicitly, with utility treated as one constraint rather than as sufficient evidence of realism.
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All authors Omid Bazgir, Md Nasir, Jacob Hoffman, Yang Yang, Manu Agrawal, Anusua Trivedi, Vinay Rao Dandin, Chris Gibbons, Christine Swisher

Machine Learning · Cross-listed from cs.CV

OTLesMix: Wasserstein Barycenter and Optimal Transport Map for Synthetic Lesion Generation with Diverse Shapes and Locations

The development of deep learning over the past decade has revolutionized medical imaging segmentation, allowing the extraction of precise descriptors from large volumes to characterize pathologies. Data augmentation is a technique widely regarded as a way to improve model training. It includes simple transformations like spatial operations or intensity modifications, but also more advanced synthesis techniques. Their goal is to generate new realistic samples from an existing dataset to diversify the images used during training. Among them, several propose different mixing strategies to combine real samples. However, one of their major shortcomings is to yield limited variability in terms of generated lesion shapes and locations. In this work, we introduce a novel image synthesis method, called OTLesMix, that leverages Wasserstein barycenter and optimal transport plan to generate realistic and diverse samples. We evaluated our method on three brain lesion segmentation tasks, on which it improves the Dice score compared to a model trained without synthetic data by 2.9 to 6.6 points, and outperforms state-of-the-art mix-based methods.
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Machine Learning

Hypothesis Testing with Conditional Queries: Learnability and the Value of Interaction

Model evaluations may fix all tests before observing any responses or select later tests using earlier responses. We study this choice in a conditional-query model on a finite outcome space $\mathcal{X}$ with $|\mathcal{X}|=N$. We first ask which pairs of distribution classes can be reliably distinguished. We then ask how many additional queries are required to match an adaptive tester when all queried events must be fixed in advance. We show that learnability holds if and only if the two classes have positive separation in their pairwise conditional probabilities. When this separation is zero, the optimal worst-case error is exactly $1/2$ at every finite query budget. For any $T$-query adaptive policy and any $\rho \in (0,1)$, we construct a randomized non-adaptive procedure using $O(N^2(T + \log(1/\rho)))$ pair queries chosen before any response is observed. Its simulated transcript is within $\rho$ in total variation of the adaptive transcript, uniformly over all distributions in the model. We also construct a matching family with constant adaptive query complexity and $\Omega_\varepsilon(N^2)$ non-adaptive query complexity. Consequently, the worst-case fixed-error adaptivity gap is $\Theta_\varepsilon(N^2)$. Thus interaction can reduce the required number of tests by a quadratic factor, but the apparent exponential branching of an interactive evaluation does not yield an exponential query advantage.
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Machine Learning

RxnCLF: Contrastive Transformation-Aware Reaction Foundation Model for Improved Reactivity Prediction

Reaction yield prediction remains challenging because labeled data are scarce and reaction space is both combinatorially large and sparsely populated, limiting the generalization of existing reaction representations. String-, fingerprint-, and graph-based reaction encodings only partially capture chemical transformations, making accurate prediction difficult for reactions with complex substrates. We propose reaction contrastive learning foundation (RxnCLF), a self-supervised contrastive framework for reaction representation learning. RxnCLF is built on a condensed reaction graph (CRG) that unifies reactant and product information into a single graph, enabling the model to learn explicit and enriched transformation structure rather than disconnected graphs. Pretrained on 1.7 million Pistachio reactions, RxnCLF learns a compact and continuous latent space that captures both reaction-center features and broader side chain contexts, making it transformation-aware and chemically interpretable. Fine-tuned on multiple yield prediction benchmarks, including Buchwald-Hartwig, Pd-catalyzed BH coupling, and proprietary HTE C-N coupling and amide formation datasets, RxnCLF consistently outperforms graph and sequence-based baselines, improving R2 and achieving the best performance overall. Our results highlight the promise of CRG-based RxnCLF as a scalable reaction foundation model, with the potential to generalize across broader reaction spaces and support diverse downstream reaction informatics tasks, including regioselectivity prediction, enantioselectivity prediction, and reaction condition optimization.
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All authors Yiting Zheng, Cheng Fang, Anthony Donofrio, Haote Li

Machine Learning

MetaboLLM: a metabolomics-specialized large language model for biochemical knowledge integration and predictive metabolite graph construction

Metabolomics knowledge is distributed across heterogeneous resources and remains difficult to translate into predictive representations. We developed MetaboLLM, a metabolomics-specialized large language model adapted through continual pretraining, supervised fine-tuning, and structured retrieval, together with MetaboLLM-GIN, which converts generated biochemical descriptions into metabolite graphs for patient-level prediction using a graph isomorphism network. Across four backbone families, MetaboLLM outperformed corresponding base and medically adapted models on metabolomics knowledge, relational, and description tasks, and transferred to an external public benchmark. MetaboLLM-GIN achieved the highest AUC for stress hyperglycemia prediction after coronary artery bypass grafting (0.8616) and postmenopausal hormone-regimen classification (0.8123), outperforming conventional models, alternative graph constructions, and graphs generated from unadapted or non-retrieval LLM configurations. Model interpretation further produced biologically meaningful findings in both applications. These results show that domain-specialized language models can organize heterogeneous biochemical knowledge into predictive and interpretable metabolite graph representations.
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All authors Dohyun Ku, Min Gu Kwak, Francisco J. Pasquel, Jing Li

Machine Learning · Cross-listed from stat.ML

Minimax Optimal Early-Stopped Gradient Descent for Gaussian Mixture Classification

In overparameterised classification, training data can be linearly separable even when the underlying distribution is not. In this setting, gradient descent (GD) on the logistic loss diverges in norm while converging in direction to a max-margin interpolating classifier, whose implicit bias can be statistically suboptimal. In this work, we show that early stopping can overcome this suboptimality: in a Gaussian mixture model with label-flipping noise, GD stopped at an appropriate oracle time achieves minimax-optimal excess zero-one risk for covariance spectra with fast and continuous decay, including polynomial and exponential spectral decays. Our analysis combines a sharp upper bound for the early-stopped iterate with a matching statistical lower bound over arbitrary classifiers, yielding optimal rates that are validated by experiments. A central technical contribution is a new calibration result that converts excess logistic risk into excess zero-one risk; it handles the model misspecification induced by the label-flipping noise, and removes the square-root rate in standard bounds. We also establish a lower bound for linear interpolators, showing that interpolation can require exponentially more samples than early stopping to achieve the same excess risk.
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Machine Learning

A Six-Dimensional Taxonomy of Post-Training Adaptation Techniques with Applications in AI Governance

Post-training adaptation has become central to modern machine learning practice and includes techniques such as retraining, fine-tuning, parameter-efficient adaptation, alignment, retrieval augmentation, model editing, unlearning, calibration, and Multimodal Instruction Tuning. However, the literature remains fragmented across technique families, model classes, and deployment contexts, making it difficult to compare methods or describe how a trained model has been modified. This survey synthesizes the post-training adaptation literature and introduces a six-dimensional taxonomy organized by mechanism, goal, data requirement, persistence, structural scope, and model type. The taxonomy distinguishes commonly conflated terms such as fine-tuning, retrieval augmentation, and prompting, and shows how adaptation strategies evolve from traditional machine learning through deep learning, foundation models, large language models, and multimodal large language models. It also maps relationships among techniques, including inheritance, supersession, hybridization, and layered deployment stacks. The resulting vocabulary can support technical documentation, model-change tracking, and governance analysis. The survey concludes by identifying open challenges in evaluation, reproducibility, persistent inference-time adaptation, unlearning, multimodal adaptation, and governance-aware post-training workflows.
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Machine Learning

Timestep-Conditioned Transformers for Global Weather Forecasting

Existing machine-learning weather forecasting models rely on predetermined and fixed autoregressive timesteps. The choice of model timestep involves a fundamental trade-off: shorter timesteps (e.g. 1 to 6 hours) finely resolve atmospheric dynamics within the diurnal cycle but increase error accumulation for a given forecast horizon, while longer timesteps (e.g. 24 hours) reduce error accumulation but limit the usability of short-range forecasts where sub-daily predictability is high. In this work, we present GEM-3, a probabilistic global weather model that addresses this trade-off through explicit multi-timestep inference. With a single set of trained weights, the model timestep can be configured at inference time to balance predictability and usability across a broad forecast horizon. Additionally, we find that mixed-timestep training consistently improves rollout stability relative to timestep-specialist models. Under the hood, GEM-3 is a lightweight neighborhood-attention transformer with ~134M parameters on an equirectangular grid with a number of architectural advancements beyond its predecessor GEM-2. The result is a practical forecasting system that couples near-SOTA medium-range probabilistic skill, stable extended-range rollouts, efficient training and inference, and decision-relevant diagnostics.
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All authors Sam Levang, Fran Bartolic, Ty Dickinson, Chase Dwelle, Paulius Rauba, Viktor Cikojevic

Machine Learning · Cross-listed from cs.AI

TS-RAG: Retrieval Augmented Generation for Time Series Forecasting

While deep learning models, particularly transformer-based architectures, have shown impressive performance in time series forecasting, the application of retrieval-augmented generation (RAG) in this domain remains limited. Since RAG has proven effective in enhancing the capabilities of large language models by incorporating relevant external information, retrieving similar time series sequences as references might also improve accuracy in time series forecasting tasks. However, most time series models are constrained by limited training data, smaller parameter scales, and a lack of the extensive generative capabilities found in large language models. Simply concatenating reference sequences into the prompt, as done in language models, may not yield the expected results. To address these challenges, we propose a novel approach, TS-RAG, which leverages RAG to enhance forecasting performance. The framework introduces specially designed reference tokens to effectively fuse information from the input sequence with that from retrieved similar sequences, enabling a more robust capture of complex temporal dynamics. Experimental results demonstrate that TS-RAG achieves consistent state-of-the-art performance across several real-world forecasting benchmarks.
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Machine Learning · Cross-listed from cs.RO

Robot Learning from Human Demonstrations: Handwritten Alphabet Trajectories and Human-Likeness Evaluation

Learning from demonstration (LfD) provides a developmental framework through which robots can develop motor skills by observing and imitating human dynamics, reducing reliance on explicit programming to teach a skill to a robot. The resulting human-like robot motion is recognised as a key factor in building trust and enabling natural collaboration in human-robot interaction. This paper presents a framework for learning human-like robot motion from demonstration, including data collection, probabilistic trajectory learning, and perceptual user evaluation. A dataset of 3,142 handwriting demonstrations was collected from 22 participants across all 52 Latin alphabet character-case combinations via a touchscreen teleoperation interface, capturing planar position, contact force, and timing. Building on the widely used Gaussian Mixture Model and Gaussian Mixture Regression approach for learning from demonstration, the framework is extended in this work by incorporating force and normalised time dimensions to enable richer representation of human dynamics, and adapting it to handle non-continuous, multi-segment trajectories, enabling generalisation across demonstrations. A user study with 21 participants evaluated the perceived human-likeness of the generated trajectories using a continuous scale anchored between robotic and human-like motion, normalised to 0-100 where 50 represents the neutral midpoint. The generated trajectories achieved an overall human-likeness score of 71.50 (SD=22.56), indicating that the majority of trajectories were perceived as more human-like. Participants identified geometric positioning and trajectory sequence as the most influential perceptual factors, and reported positive attitudes toward human-like robot behaviour. The datasets are released as open-source, providing a reproducible benchmark for developing and evaluating human-like robot motion methods.
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Machine Learning · Cross-listed from math.OC

Muon on the Stiefel Manifold Admits an Exact Closed-Form Update

We study Muon, a recently proposed matrix-aware optimization method, in the context of the Stiefel manifold. This manifold consists of matrices with orthonormal columns and is ubiquitous in machine learning and scientific computing. Existing extensions of Muon to this manifold rely on heuristic, approximate, or iterative updates with varying computational efficiency. We show that the corresponding Stiefel Muon update admits an exact closed-form solution and use this result to develop Skewon, a practical algorithm for orthogonality-constrained optimization with an efficient implementation. We further establish first-order convergence guarantees for Skewon in the smooth non-convex setting.
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Machine Learning

Continual Learning in Transition

Classical continual learning (CL) has primarily focused on enabling models to update and retain knowledge through parameter-centric mechanisms, e.g., training strategies, architectural designs, and weight adaptation. However, emerging paradigms are reshaping the scope of CL beyond this traditional model adaptation view. For instance, on-policy learning broadens the space of update mechanisms; test-time training extends CL from the training phase to inference; and external harness components such as memory, skill libraries, and interaction protocols extend the evolutionary boundaries of model capabilities far beyond the static parameter space. Collectively, these developments indicate a transition from parameter-centric learning toward system-level adaptation. To characterize this transition, we examine the evolution of continual learning through three dimensions: When, How, and Where learning occurs. The How dimension encompasses off-policy, on-policy, and beyond-gradient optimization mechanics. The When dimension captures evolution across pre-training, post-training, and inference-time stages. The Where dimension delineates updates occurring within internal parameters versus external structural constraints. Anchored by this tri-axial framework, we systematically survey representative methods, trace the ongoing transition of continual learning, and discuss the key challenges, broader implications, and future directions arising from this paradigm shift.
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All authors Zhiyan Hou, Dan Zhang, Tao Feng, Liyuan Wang, Wei Li, Xiangzhao Hao, Hongyan An, Junfeng Fang, Haokai Ma, Zhaohui Xu, Xinyu Tang, Haiyun Guo, Jinqiao Wang, Tat-Seng Chua

Machine Learning · Cross-listed from stat.ML

Beyond Marginal Validity: Finite-Sample Guarantees for Localized Conformal Prediction

Conformal prediction endows arbitrary black-box predictors with finite-sample, distribution-free marginal coverage, yet marginal validity can hide severe covariate-specific miscalibration, while exact distribution-free conditional coverage is finite-sample unattainable. Randomly localized conformal prediction (RLCP) mitigates this gap by calibrating near the test point while preserving marginal coverage. Existing theory, however, lacks finite-sample guarantees for the realized localized set that jointly control conditional validity and oracle efficiency. We provide such guarantees. For any fixed score, under Hölder regularity of the conditional score CDF and standard density and kernel assumptions, we prove high-probability bounds, uniform over a realized localization neighbourhood, for the conditional-coverage gap and the length error relative to the oracle. The bounds decompose into an $O(h^\beta)$ localization bias and a calibration term decreasing with calibration size, clarifying the bandwidth bias-variance tradeoff and when RLCP tracks the oracle. We also analyze data-split learned scores: when the score targets a pivotal score, as in conformalized quantile regression, uniform local guarantees decompose into fixed-score calibration and uniform score-estimation errors, showing that improved learning sharpens localized guarantees.
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All authors Anton Conrad, Rustam Isaev, Denis Belomestny, Eric Moulines, Sergey Samsonov

Machine Learning · Cross-listed from stat.ML

Handling Missing Data in Probabilistic Regression Trees

Probabilistic Regression Trees (PRTrees) are a smooth and consistent alternative to classical regression trees, producing continuous predictions through probabilistic split assignments. This paper extends the PRTree framework to accommodate missing predictor values directly during tree construction, eliminating the need for prior imputation. Three strategies are proposed, each exploiting the available information differently: a uniform-probability approach, a partial-observation approach, and a dimension-reduced smoothing approach. These modifications are defined to preserve the fundamental probabilistic properties of the original methodology, including probability conservation and marginal compatibility, under arbitrary patterns of missing covariate values. The proposed methods are evaluated on several real-world datasets exhibiting different levels of missingness and are compared with classical regression trees. The results show that the effectiveness of probabilistic tree construction depends strongly on the treatment of missing observations. Across the considered datasets, the fill strategy emerged as the dominant modeling component, often exerting a larger influence on predictive performance than either the smoothing distribution or the proxy-selection criterion. In datasets where a substantial proportion of observations contained missing predictor values, the proposed methods frequently outperformed CART, while maintaining the interpretability and flexibility of tree-based models.
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Machine Learning · Cross-listed from math.OC

On Same-Sample and Independent-Sample Stochastic Extragradient for Monotone Variational Inequalities

We study stochastic extragradient (SEG) methods for solving monotone variational inequality problems (VIPs) over a feasible set. Although extragradient is a foundational algorithm for VIPs and its deterministic convergence theory is well developed, its stochastic counterpart remains less understood. Most existing analyses focus on independent-sample SEG (I-SEG) and assume either that the domain is compact or that the variance of the stochastic operator is uniformly bounded. The behavior of same-sample SEG (S-SEG), a natural variant with materially different properties, has received far less attention. In this work, we address these gaps in the literature. We first show that S-SEG is sensitive to samplewise Lipschitz parameters: mean Lipschitzness and bounded variance alone do not ensure convergence, even on a compact set. Then, for possibly unbounded domains, we establish a high-probability restricted-gap convergence for each SEG variant under a relaxed set of assumptions, and show that certain fundamental improvements to these results are impossible in general. Finally, we show that a known asymmetric double step-size selection that guarantees almost sure last-iterate convergence for I-SEG can fail for S-SEG: there exists a stochastic monotone VIP for which S-SEG diverges almost surely even under the modified step-sizes.
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Machine Learning

SAGA: Score-Weighted Adaptive Generation Alignment for Low-Resource Nordic Language Models

Language models for low-resource languages still make frequent grammatical errors. Alignment methods such as RLHF and DPO can correct them. However, they require human judgements, which are scarce for languages such as Icelandic. Automatic rewards offer an alternative, yet models can learn to exploit them without improving (reward hacking). We present SAGA (Score-weighted Adaptive Generation Alignment), which builds preference pairs using dependency parsers. Such parsers already exist for many low-resource languages. SAGA's reward combines parse quality with lexical diversity. It keeps only pairs whose reward gap reaches a threshold and trains on them with DPO. On Danish, Icelandic and Norwegian Bokmål, SAGA raises reward-parser success by 18 to 28 points. It improves all four model families we test, although one Icelandic run is flagged for reward hacking. An independent parser confirms the gains, and native speakers prefer SAGA outputs in Danish (69%) and Icelandic (80%). Online RL methods exploit the Icelandic reward. On the same base model, SAGA scores higher on both parsers. Existing linguistic resources, combined with safeguards against reward hacking, can therefore stand in for human judgements. This makes grammatical alignment possible for the many languages that have parsers but no such data.
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All authors Hoda Fakharzadehjahromy, Emil Wiman, Andreas Bueff, Hafsteinn Einarsson, Fredrik Heintz

Machine Learning

Threshold-Based Early Stopping of Accumulations in Neural Networks with Binary Activation

Binary neural networks are very attractive for constrained deployment, enabling small footprint and low-power inference. For binary activations, the dot products become sign-controlled additions or subtractions, but the number of operations is unchanged. Indeed, every neuron or output channel still accumulates all of its input, even though only the sign will be retained, which is often wasteful. As the accumulation progresses, the running partial sum frequently drifts so far from zero that its final sign becomes highly predictable long before the last term is reached; every contribution evaluated after that point changes the value of the sum but not the final output activation. This paper turns this observation into a post-training early-stopping mechanism. We characterize the behavior of the running accumulations on the training dataset and use this information to predict the final sign as soon as possible. No model parameter is retrained. We count the number of operations under an idealized ordering of weights. On VGG11 applied to the CIFAR-10 dataset, the method removes $86.6\%$ of the accumulation terms of the deepest convolution for a $0.37$-point accuracy drop, and $25\%$ of the full-network arithmetic when used on the three deepest convolutions simultaneously, for a $1.36$-point drop.
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Machine Learning · Cross-listed from math.DS

Verifiable Regularity Criterion for Conditional Expectation Operators and Conditional Mean Embeddings with Applications to Nonparametric Regression, Bayesian Inverse Problems, and Koopman Operators

Conditional expectation operators (CEOs) and their associated conditional mean embeddings (CMEs) play a central role across applied mathematics and machine learning, appearing in nonparametric regression, Bayesian inverse problems, and Koopman operator theory. A fundamental question is when a CEO maps a function space on $\mathcal{Y}$ into a prescribed function space on $\mathcal{X}$, particularly a reproducing kernel Hilbert space (RKHS). We show that such mapping properties are characterized by the regularity of the Radon–Nikodym density of the conditional law, and establish a simple, verifiable sufficient condition under which the CEO is bounded and Hilbert–Schmidt. For RKHSs norm-equivalent to Sobolev spaces, this condition reduces to Sobolev regularity of the conditional density. The result yields a direct route to validate CME representations and error bounds for Galerkin-type and CME-based estimators. We verify the regularity condition in three settings: nonparametric regression, Bayesian inverse problems, and Koopman operator theory for stochastic dynamical systems. We show in each case that classical regularity results on the underlying probabilistic model imply the required mapping properties. The resulting framework offers a unified perspective on conditional expectation operators across probability, operator theory, kernel methods, and stochastic dynamics.
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All authors Maximiliano Hertel, Ilja Klebanov, Manuel Schaller, Karl Worthmann

Machine Learning

SkillTFM: Gated Skill Evolution for Training-Free Adaptation of Tabular Foundation Models

Tabular data are ubiquitous in real-world applications and are crucial for data-driven prediction and decision-making across science, industry, finance, healthcare, and public services. Tabular foundation models (TFMs) have emerged as a promising paradigm for general-purpose tabular learning, offering reusable predictors across diverse datasets and substantially reducing the need for task-specific training, tuning, and model development. However, their practical deployment remains constrained by distribution shifts, heterogeneous feature semantics, and task-specific patterns that are difficult to capture without costly fine-tuning or additional labeled data. To this end, we propose SkillTFM, a training-free system that shifts TFM adaptation from parameter updates to the gated evolution of agentic skills. The core of SkillTFM is a verifiable and extensible skill bank that couples boundary evidence identification with gated skill evolution: the former characterizes task structure and base-model failure patterns, whereas the latter retrieves and extends reusable skills subject to explicit validation. Across simulated boundary settings and real-world electricity-price forecasting, SkillTFM improves AUC by 0.128–0.142, raises nonlinear-boundary AUC from 0.699 to 0.898. Furthermore, experiments across TFM backbones demonstrate the effectiveness and generality of SkillTFM.
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All authors Yi He, Zhengkang Guan, Anpeng Wu, Peng Cui, Fei Wu, Kun Kuang

Machine Learning

LLM Inference Under Bursty Workload Distribution: Modifying the WAIT Algorithm

Large Language Models (LLMs) such as ChatGPT and Claude are widely used for information retrieval and problem-solving. Recent work has focused on improving scheduling algorithms to boost throughput while maintaining low latency. However, these approaches often assume Poisson request arrivals with constant rates - an assumption that fails to reflect the inherently bursty and dynamic nature of real-world traffic. We propose a lightweight extension to the state-of-the-art WAIT algorithm [1], which adapts to time-varying arrival rates without prior traffic knowledge. The proposed algorithm performs online estimation of request intensity based on observed interarrival times. Using Markov Modulated Poisson Process (MMPP)-based synthetic workloads with diverse request types, we conduct a simulation-based evaluation demonstrating that the proposed method achieves higher throughput than Sarathi-Serve [2], ORCA [3], and vLLM [4] in the evaluated low arrival-rate shift scenarios while maintaining comparable latency.
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Machine Learning · Cross-listed from cs.CR

Hardware Keystores for AI Agent Signing Workflows: A Zero-Trust MCP Enforcement Architecture

AI agents increasingly sign Git commits, certify documents, and attest release artifacts on behalf of their operators, using private keys that live in software-accessible locations (plaintext files, environment variables, container memory) readable by any process the agent can reach. A widely deployed agent framework recently leaked its keys this way to a single email injection. Hardware keystores (HSM, TPM, smart card) keep the key on-device, but exposing the keystore as a tool an LLM agent can call moves the problem rather than removing it: once a signing session exists, the hardware cannot tell a request reflecting the operator's intent from one injected into content the agent read. We characterize this confused-deputy problem and build the five-layer Zero-Trust enforcement stack it requires, so that only requests consistent with the operator's committed intent reach the hardware. We evaluate on two attack planes. Prompt injection in content the agent reads (AgentDojo, three injection-following models, n=144) falls from an 18.1% baseline attack success rate to 0% under the full stack. Tool poisoning by a compromised MCP server (MCPTox) is contained identically: a hash comparison protects a pre-committed payload, and human-in-the-loop escalation contains autonomous requests with nothing pre-committed. A further probe delineates how far the semantic filter's protection extends: it detects a substitute document under an unrelated name, but an adversarially plausible substitute name defeats it in every trial we ran. We report this as a central finding: the architecture's guarantee never rests on the filter being right, only on a human being asked whenever nothing was committed in advance. The trade-off we characterize across both planes is that the less an operator can commit to in advance, the less deterministic the resulting guarantee, down to asking a human.
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Machine Learning

Is Self-Pretraining really useful to improve diagnosis in medical Time Series?

Inspired by recent evidence that transformer architectures benefit from Self-PreTraining (SPT) on long-context benchmarks, we investigate whether similar gains extend to multimodal, multivariate, and even simple univariate medical time series. Our objective is to assess the impact of SPT on the performance and scalability of transformer-based models across diverse medical applications, particularly under limited data conditions. We evaluate transformer architectures on three representative medical time-series tasks: rehabilitation robotics (Camargo dataset), stress detection (Non-EEG Stress), and Parkinson's disease detection (Gait Parkinson's Disease). Models are trained either from scratch or through SPT using four masking-based objectives designed to promote temporal and cross-modal representation learning, and we systematically vary model depth to examine how capacity interacts with pre-training benefits. Across datasets and configurations, SPT consistently improves classification accuracy by 0-6 percentage points depending on masking strategy, dataset and architecture, with gains observed not only in multivariate settings but also when models are restricted to simple univariate inputs. The improvements increase for deeper models that can better exploit the enriched temporal representations learned during pre-training. These findings indicate that SPT is a simple and general strategy that enhances transformer performance on medical time-series tasks without requiring task-specific architectural changes, supporting its potential to improve robustness and accuracy in data-limited clinical settings.
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All authors Omar Coser, Antonio Orvieto, Paolo Soda, Loredana Zollo

Machine Learning · Cross-listed from cs.AI

From Siloed Algorithms to Compliance-First Agentic Platforms: A Multi-Layered Architecture for Hospital AI Systems

Hospitals are rapidly adopting artificial intelligence for triage, imaging, scheduling etc., yet most deployments remain isolated point solutions locked inside departmental silos, resulting in duplicated effort, hidden risks, and unrealized enterprise value. Despite explosive growth of AI in healthcare market and accelerating investment, an estimated 70-80% of healthcare AI pilots fail to scale, largely due to governance gaps, fragmented data, and missing integration blueprints. This research proposes a hospital-specific, compliance-first, Agentic AI architecture with multiple interoperable layers, extending existing hospital AI platform models with: (i) an Agent Orchestration Layer for multi-agent workflows across clinical, operational, and financial domains, (ii) a Compliance and Policy Layer that centralizes policy-as-code for HIPAA, GDPR, the EU AI Act, DISHA Act, India's DPDP Act, and ISO/IEC security and safety standards, and (iii) a Privacy-Preserving Data Fabric that plugs federated learning, differential privacy, and secure enclaves into real-world Hospital Information Management System (HIMS) flows. Using a synthetic but structurally realistic hospital dataset and an open, ready-to-deploy prototype implementation, this study demonstrates the end-to-end orchestration of triage risk prediction, workflow optimization, and compliance logging, achieving substantial simulated reductions in task turnaround times and manual documentation effort while maintaining policy-guarded data access. The resulting architecture offers hospital leaders a pragmatic blueprint to move from ad hoc tools to a governed, globally compliant, ROI-focused AI platform that can be tailored to on-premise, hybrid and cloud-native deployments.
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Machine Learning

Kastor: An efficient fine-tuning strategy for generative emulation of PDE simulations

Machine learning offers a promising avenue to accelerate physical simulations by replacing computationally expensive traditional Partial Differential Equation (PDE) solvers with fast, differentiable surrogate models. However, standard auto-regressive ML emulators often suffer from error accumulation over long horizons and struggle to capture the stochasticity of complex physical systems. In this paper, we propose Kastor, a comprehensive methodology to adapt a deterministic physics foundation model into a highly efficient and accurate generative surrogate. First, we introduce a two-stage inference scheme that combines a large-stride causal auto-regressive model with a non-causal temporal super-resolution network, significantly reducing error accumulation while minimizing computational cost. Second, we present Mean prediction regularization (MPR), a novel training objective that constrains the generative model to predict the deterministic distribution mean under null noise conditioning. This regularization dramatically improves the performance and stability of both Functional Generative Networks (FGN) and diffusion-based emulators. Finally, we demonstrate that incorporating spatial gradient matching improves the accuracy and physical fidelity of the simulations as measured by power spectrum density. Extensive evaluations on diverse simulation datasets of the benchmark The Well show that with these components, our model outperforms competing methods in forecasting accuracy, spectral consistency, and computational efficiency. Our model achieves a 42.9% average reduction in forecasting compared to our reference based on the Walrus finetuning methodology, and outperforms Walrus for 8 out of 10 datasets on variance-normalized RMSE (VRMSE).
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All authors Guillaume Couairon, Alexis Jacq, Yu-Han Wu, Renu Singh, Yana Hasson, Quentin Berthet, Romuald Elie

Machine Learning

Does Latent Context Help? A Controlled Evaluation of Inverse Reinforcement Learning in Arctic Shipping

Artificial Intelligence (AI)-assisted navigation can help Arctic shipping adapt to rapidly changing sea-ice conditions, but reliable deployment requires reward models that are interpretable and robust to changing environments. Inverse reinforcement learning (IRL) provides a framework for recovering such rewards from vessel trajectories, while recent meta-IRL methods introduce latent context variables to capture behavioral heterogeneity. However, it remains unclear whether these latent representations recover genuinely hidden preferences or simply re-encode information already available in the observed state. We conduct a controlled evaluation on 3,186 AIS-derived voyages from 202 vessels across nine Arctic shipping seasons, comparing a linear shared reward, a nonlinear shared reward, and a latent-context model built on the same nonlinear architecture. The nonlinear reward improves held-out likelihood by 50.9% over the linear baseline, whereas adding vessel-specific latent context reduces performance by 16.5%. Behavioral analysis, context probes, and a pre-registered feature-hiding ablation show that apparent vessel-level variation is largely explained by observable route and environmental conditions rather than hidden vessel-specific factors. Moreover, predictive accuracy, route fidelity, and reward transfer yield different model rankings, demonstrating that no single metric is sufficient to evaluate learned rewards. These findings motivate testing whether the observed route, environmental, and vessel features already explain behavioral variation before adding per-vessel latent context. This supports more trustworthy AI deployment in safety-critical domains.
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All authors Vaishnav Vaidheeswaran, Dilith Jayakody, Biruk Ambaw, Jaswanth Kumar, Md Mahbub Alam, Gabriel Spadon

Machine Learning · Cross-listed from cs.NI

ML-for-ML

AI training workloads are growing rapidly, making their time, energy, and infrastructure costs increasingly important. In shared cloud clusters, training and fine-tuning jobs compete with co-running workloads for network resources, while network mechanisms and ML training choices are typically optimized separately: networking controls how bytes move, whereas ML systems control when and how much communication occurs. We argue that this separation leaves end-to-end performance on the table. We present ML-for-ML, a cross-layer perspective in which network-side and ML-side knobs are selected jointly under a shared time-to-target-loss objective. Our preliminary prototype shows that by co-optimizing the ML and network parameters, we reach the target loss up to 42% faster.
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All authors Yutong Zhao, Noga H. Rotman, Gianni Antichi, Ran Ben Basat

Machine Learning · Cross-listed from cs.AI

Integrating Implicit and Explicit Relational Biases through Graph-Based Multiple Instance Learning: A Case Study in Skin Lesion Diagnosis

Relational inductive biases are essential for capturing structural dependencies among data. This study investigates a dual-level relational framework for image classification, bridging the gap between implicit representation learning and explicit structural modelling. We begin by establishing a baseline using an EfficientNetB3 architecture. To move beyond standard convolutional biases, we adopt a patch-based strategy, employing a convolutional masked autoencoder to learn implicit inter-patch relationships through self-supervised reconstruction. We then extend this approach by incorporating explicit relational modelling, organizing the learned embeddings into various graph topologies, including grid-based, random, and k-nearest neighbour structures. Experimental results on the ISIC-2018 and ISIC-2019 skin lesion diagnosis benchmarks show that combining implicit inter-patch modelling with explicit graph-based message passing yields the best performance. On the ISIC-2018 test set, the baseline model achieves a balanced accuracy of 76.17%, which improves to 77.12% with implicit patch-based relational modelling. The fully integrated grid-structured Graph Attention Network further increases performance to 79.27%. Similarly, on ISIC-2019, the implicit approach reaches 59.84% balanced accuracy, while the combination of implicit and explicit modelling yields 60.67%.
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All authors Rafał Buler, Jakub Buler, Maciej Bobowicz, Michał Grochowski