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Thursday 14 May

Machine Learning

DRL-STAF: A Deep Reinforcement Learning Framework for State-Aware Forecasting of Complex Multivariate Hidden Markov Processes

Forecasting multivariate hidden Markov processes is challenging due to nonlinear and nonstationary observations, latent state transitions, and cross-sequence dependencies. While deep learning methods achieve strong predictive accuracy, they typically lack explicit state modeling, whereas Hidden Markov Models (HMMs) provide interpretable latent states but struggle with complex nonlinear emissions and scalability. To address these limitations, we propose DRL-STAF, a Deep Reinforcement Learning based STate-Aware Forecasting framework that jointly predicts next-step observations and estimates the corresponding hidden states for complex multivariate hidden Markov processes. Specifically, DRL-STAF models complex nonlinear emissions using deep neural networks and estimates discrete hidden states using reinforcement learning, reducing the reliance on predefined transition structures and enabling flexible adaptation to diverse temporal dynamics. In particular, DRL-STAF mitigates the state-space explosion encountered by typical multivariate HMM-based methods. Extensive experiments demonstrate that DRL-STAF outperforms HMM variants, standalone deep learning models, and existing DL-HMM hybrids in most cases, while also providing reliable hidden-state estimates.
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All authors Manrui Jiang, Jingru Huang, Yong Chen, Chen Zhang

Machine Learning

Action-Inspired Generative Models

We introduce Action-Inspired Generative Models (AGMs), a dual-network generative framework motivated by the observation that existing bridge-matching methods assign uniform regression weight to every stochastic transition in the transport landscape, regardless of whether a given bridge sample lies along a structurally coherent trajectory or a degenerate one. We address this by introducing a lightweight learned scalar potential $V_\phi$ that scores bridge samples online and modulates the drift objective via importance weights derived through a stop-gradient barrier – preventing adversarial feedback between the two networks whilst preserving $V_\phi$'s guiding signal. Crucially, $V_\phi$ comprises only $\sim$1.4% of the primary drift network's parameter count, adds no overhead to the inference graph, and requires no iterative half-bridge fitting or auxiliary stochastic differential equation (SDE) solvers: it is a plug-and-play enhancement to any bridge-matching training loop. At inference, $V_\phi$ is discarded entirely, leaving standard Euler-Maruyama integration of the exponential moving average (EMA) drift. We demonstrate that selectively penalising uninformative transport paths through the learned potential yields consistent improvements in generation quality across fidelity and coverage metrics.
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Machine Learning

An Amortized Efficiency Threshold for Comparing Neural and Heuristic Solvers in Combinatorial Optimization

A common critique of neural combinatorial-optimization solvers is that they are less energy-efficient than CPU metaheuristics, given the operational energy cost of training them on GPUs. This paper examines the inferential step from "training is expensive" to "neural solvers are net-inefficient", which is where the critique actually goes wrong. Training the network costs a large fixed amount of GPU energy; running the metaheuristic costs a small amount of CPU energy on every instance, repeated as long as the solver is deployed. The two are not commensurable until a deployment volume is fixed. We define the Amortized Efficiency Threshold (AET) as the deployment volume above which a neural solver breaks even with a heuristic baseline in total energy or carbon, under an explicit constraint on solution quality. We show that the cumulative-energy ratio between the two solvers tends to a constant strictly below one whenever the network wins per instance, and that this limit does not depend on how the training cost was measured. An embodied-carbon term amortizes hardware fabrication symmetrically on both sides. We instantiate the framework on the CVRP environment at n=50 customers with the attention-based autoregressive solver of Kool et al. (2019), trained for 100 epochs on 20,000 instances over five random seeds, and HGS via PyVRP as the heuristic baseline. The measured operational crossover sits near 4.56e3 deployed instances at the median of a six-point baseline-budget sweep; the per-instance neural-to-heuristic ratio is 2.29e-3. The contribution is the framework, the open instrumentation, and the end-to-end measurement protocol. Code and benchmark pipeline are available at https://github.com/sohaibafifi/aet.
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Machine Learning · Cross-listed from cs.CV

Deep Image Segmentation via Discriminant Feature Learning

Accurate image segmentation remains challenging, particularly in generating sharp, confident boundaries. While modern architectures have advanced the field, many of them still rely on standard loss functions like Cross-Entropy and Dice, which often neglect the discriminative structure of learned features, leading to inaccurate boundaries. This work introduces Deep Discriminant Analysis (DDA), a differentiable, architecture-agnostic loss function that embeds classical discriminant principles for network training. DDA explicitly maximizes between-class variance while minimizing within-class one, promoting compact and separable feature distributions without increasing inference cost. Evaluations on the DIS5K benchmark demonstrate that DDA consistently improves segmentation accuracy, boundary sharpness, and model confidence across various architectures. Our results show that integrating discriminant analysis offers a simple, effective path for building more robust segmentation models.
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Machine Learning · Cross-listed from cs.CR

A Few Steps Further: Why Defenses Against Malicious Finetuning Erode Under Continued Training

Model providers increasingly release the weights of large language models. Although these models are safety-aligned before release, their safeguards can often be removed by fine-tuning on harmful data. A growing class of defenses aims to make alignment robust to such malicious fine-tuning, but these defenses are typically evaluated against attacks with a fixed training budget, even though an attacker who holds the weights can simply train for longer. We ask whether current defenses withstand this simplest escalation. Surveying fifteen recent defenses, we find that they share a common weakness: each is built around a limited model of the attacker, such as a bounded perturbation, a short simulated attack, or a trained link between harmful and benign behavior, and nothing enforces that protection once the weights are released. We then test six representative defenses on four open-weight models by continuing the same harmful-only fine-tuning attack for three epochs and measuring harmfulness and capability along the way. In all 72 defended runs, the model is more harmful at the end of training than at release, and on Llama-3.1 at the highest learning rate the defended models end almost as harmful as the undefended one. The defenses are not equally weak: one defense kept harmfulness low on one model, and some attacks recovered harmfulness only at the cost of general capability. Current defenses can delay or disrupt malicious fine-tuning, but in most cases their measured resistance does not persist under continued training, and they should not yet be treated as durable protection.
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All authors Itay Zloczower, Eyal Lenga, Gilad Gressel, Yisroel Mirsky

Machine Learning

Fast Rates for Inverse Reinforcement Learning

We establish novel structural and statistical results for entropy-regularized min-max inverse reinforcement learning (Min-Max-IRL) in finite-horizon MDPs with Borel state and action spaces. We show that maximum likelihood estimation (MLE) and Min-Max-IRL are equivalent at the population level, and at the empirical level under deterministic dynamics. For linear reward classes, we leverage pseudo-self-concordance of the Min-Max-IRL loss to prove that both the excess trajectory-level KL divergence and the squared parameter error in the Hessian norm decay at the fast rate $O(n^{-1})$, where $n$ is the number of expert trajectories. A local minimax lower bound matches the parameter-error rate up to logarithmic factors in the well-specified deterministic setting. Our guarantees apply under misspecification and require no uniform state-coverage assumption. We further extend reward-identifiability results to general Borel spaces and compare our results with MLE-based guarantees.
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Machine Learning

Silent Collapse in Recursive Learning Systems

Recursive learning – where models are trained on data generated by previous versions of themselves – is increasingly common in large language models, autonomous agents, and self-supervised systems. However, standard performance metrics (loss, perplexity, accuracy) often fail to detect internal degradation before it becomes irreversible. Here we identify a phenomenon we call silent collapse: under broad recursive conditions, model internal distributions – predictive entropy, representational diversity, and tail coverage – progressively contract even as conventional metrics appear stable or improving. We discover that silent collapse is not abrupt. Its onset is reliably preceded by three trajectory-level precursors: (1) contraction of anchor entropy, (2) freezing of representation drift, and (3) erosion of tail coverage. These signals manifest multiple generations before any degradation in standard validation metrics, enabling early warning. Based on these precursors, we propose the MTR (Monitor–Trust–Regulator) framework, a lightweight metacognitive loop that monitors trajectory statistics, estimates a slow-timescale trust variable, and adaptively modulates the effective learning intensity. MTR provides early warning and actively prevents silent collapse without requiring access to pristine real data – a critical advantage when original data is unavailable, contaminated, or private.
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Machine Learning

Angel or Demon: Investigating the Plasticity Interventions' Impact on Backdoor Threats in Deep Reinforcement Learning

Extensive research has highlighted the severe threats posed by backdoor attacks to deep reinforcement learning (DRL). However, prior studies primarily focus on vanilla scenarios, while plasticity interventions have emerged as indispensable built-in components of modern DRL agents. Despite their effectiveness in mitigating plasticity loss, the impact of these interventions on DRL backdoor vulnerabilities remains underexplored, and this lack of systematic investigation poses risks in practical DRL deployments. To bridge this gap, we empirically study 14,664 cases integrating representative interventions and attack scenarios. We find that only one intervention (i.e., SAM) exacerbates backdoor threats, while other interventions mitigate them. Pathological analysis identifies that the exacerbation is attributed to backdoor gradient amplification, while the mitigation stems from activation pathway disruption and representation space compression. From these findings, we derive two novel insights: (1) a conceptual framework SCC for robust backdoor injection that deconstructs the mechanistic interplay between interventions and backdoors in DRL, and (2) abnormal loss landscape sharpness as a key indicator for DRL backdoor detection.
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All authors Oubo Ma, Ruixiao Lin, Yang Dai, Jiahao Chen, Chunyi Zhou, Linkang Du, Shouling Ji

Machine Learning · Cross-listed from physics.chem-ph

All-atomistic Transferable Neural Potentials for Protein Solvation

Implicit solvent models are widely used to decrease the number of solvent degrees of freedom and enable the calculation of solvation energetics without water molecules. However, its accuracy often falls short compared to explicit models. Recent advancements in neural potentials have shown promise in drug discovery, but transferability remains a persistent challenge. Here, we introduce the Protein Hydration Neural Network (PHNN), an implicit solvent model that extends analytical continuum solvation by learning transferable corrections to model parameters instead of applying post hoc adjustments to final energies. The model is explicitly designed to maximize data efficiency by leveraging physical priors embedded in the data. We demonstrate that PHNN improves accuracy relative to traditional analytical methods and maintains predictive accuracy on out-of-domain protein systems.
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Machine Learning

Woodelf++: A Fast and Unified Partial Dependence Plot Algorithm for Decision Tree Ensembles

Partial Dependence Plots (PDPs) visualize how changes in a single feature affect the average model prediction. They are widely used in practice to interpret decision tree ensembles and other machine learning models. Joint-PDPs extend this idea to pairs of features, revealing their combined effect. Partial Dependence Interaction Values (PDIVs) measure feature interactions. The Any-Order-PDIVs task computes these interactions for every feature subset across all rows of the dataset. We introduce Woodelf++, a unified and efficient approach for computing all these useful explainability tools on decision tree ensembles, building on Woodelf, an algorithm for efficient SHAP computation. By deriving suitable metrics over pseudo-Boolean functions, Woodelf++ can compute PDPs (exact and approximate), Joint-PDPs, and Any-Order-PDIVs in a unified framework. Our method delivers substantial complexity improvements over the state of the art, including an exponential gain for Any-Order-PDIVs. Additionally, we introduce and efficiently compute Full PDPs, which leverage the model's split thresholds to faithfully capture its behavior across all possible feature values. Woodelf++ is implemented in pure Python and supports GPU acceleration. On a dataset with 400,000 rows, Woodelf++ computes PDP and Joint-PDP up to 6x faster than the state of the art and up to five orders of magnitude faster than scikit-learn. For Any-Order-PDIVs, the gap is even larger: Woodelf++ computes all interaction values in 5 minutes, while the state of the art is estimated to require over 1,000,000 years.
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Machine Learning · Cross-listed from cs.RO

Let Robots Feel Your Touch: Visuo-Tactile Cortical Alignment for Embodied Mirror Resonance

Observing touch on another's body can elicit corresponding tactile sensations in the observer, a phenomenon termed mirror touch that supports empathy and social perception. This visuo-tactile resonance is thought to rely on structural correspondence between visual and somatosensory cortices, yet robotic systems lack computational frameworks that instantiate this principle. Here we demonstrate that cortical correspondence can be operationalized to endow robots with mirror touch. We introduce Mirror Touch Net, which imposes semantic, distributional and geometric alignment between visual and tactile representations through multi-level constraints, enabling prediction of millimetre-scale tactile signals across 1,140 taxels on a robotic hand from RGB images. Manifold analysis reveals that these constraints reshape visual representations into geometry consistent with the tactile manifold, reducing the complexity of cross-modal mapping. Extending this alignment framework to cross-domain observations of human hands enables tactile prediction and reflexive responses to observed human touch. Our results link a neural principle of visuo-tactile resonance to robotic perception, providing an explainable route towards anticipatory touch and empathic human-robot interaction. Code is available at https://github.com/fun0515/Mirror-Touch-Net.
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All authors Tianfang Zhu, Ning An, Rui Wang, Jiasi Gao, Qingming Luo, Anan Li, Guyue Zhou

Machine Learning · Cross-listed from cs.SE

Given, When, Then, Again: Mining Subscenario Refactoring Candidates in Behaviour-Driven Test Suites with ML Classifiers and LLM-Judge Baselines

Context. Behaviour-Driven Development (BDD) test suites accumulate duplicated step subsequences. Three published refactoring patterns are available (within-file Background, within-repo reusable-scenario invocation, cross-organisational shared higher-level step), but no prior work automates which recurring subsequences are worth extracting or which mechanism applies. Objective. Rank recurring step subsequences ("slices") by refactoring suitability (extraction-worthy), pre-map each to one of the three patterns, and quantify prevalence across the public BDD ecosystem. Method. Every contiguous L-step window (L in [2, 18]) in a 339-repository / 276-upstream-owner Gherkin corpus is keyed by paraphrase-robust cluster identifiers and counted under three scopes. SBERT / UMAP / HDBSCAN clustering recovers paraphrase-equivalent slices. Three authors label a stratified 200-slice pool against a written rubric. An XGBoost extraction-worthy classifier trained under 5-fold cross-validation is compared with a tuned rule baseline and two open-weight Large Language Model (LLM) judges. Results. The miner produces 5,382,249 slices collapsing to 692,020 recurring patterns. Three-author Fleiss' kappa = 0.56 (extraction-worthy) and 0.79 (mechanism). The classifier reaches out-of-fold F1 = 0.891 (95% CI [0.852, 0.927]), outperforming both the rule baseline (F1 = 0.836, p = 0.017) and the better LLM judge (F1 = 0.728, p = 1.5e-4). 75.0%, 59.5%, and 11.7% of scenarios carry a within-file Background, within-repo reusable-scenario, and cross-organisational shared-step candidate, respectively; the figures are stable under a sweep of the classifier decision threshold. Conclusion. Paraphrase-robust subscenario discovery yields a corpus-wide census of BDD refactoring candidates; pipeline, classifier predictions, labelled pool, and rubric are released under Apache-2.0.
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2605.14568 · 14 May · 31 pages, 10 figures, 6 tables, 56 references. v2: retitled; references corrected and verified; threshold-sensitivity and imbalance-robust metrics added; figures restyled. Code and data (Apache-2.0): https://github.com/amughalbscs16/cukereuse_subscenarios_release (archived: https://doi.org/10.5281/zenodo.20356527). Upstream corpus: https://doi.org/10.5281/zenodo.19754359

Machine Learning · Cross-listed from stat.ML

Scaling Laws from Sequential Feature Recovery: A Solvable Hierarchical Model

We propose a simple mechanism by which scaling laws emerge from feature learning in multi-layer networks. We study a high-dimensional hierarchical target that is a globally high-degree function, but that can be represented by a combination of latent compositional features whose weights decrease as a power law. We show that a layer-wise spectral algorithm adapted to this compositional structure achieves improved scaling relative to shallow, non-adaptive methods, and recovers the latent directions sequentially: strong features become detectable at small sample sizes, while weaker features require more data. We prove sharp feature-wise recovery thresholds and show that aggregating these transitions yields an explicit power-law decay of the prediction error. Technically, the analysis relies on random matrix methods and a resolvent-based perturbation argument, which gives matching upper and lower bounds for individual eigenvector recovery beyond what standard gap-based perturbation bounds provide. Numerical experiments confirm the predicted sequential recovery, finite-size smoothing of the thresholds, and separation from non-hierarchical kernel baselines. Together, these results show how smooth scaling laws can emerge from a cascade of sharp feature-learning transitions.
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All authors Arie Wortsman-Zurich, Hugo Tabanelli, Yatin Dandi, Florent Krzakala, Bruno Loureiro

Machine Learning

Resolving Action Bottleneck: Agentic Reinforcement Learning Informed by Token-Level Energy

Agentic reinforcement learning trains large language models using multi-turn trajectories that interleave long reasoning traces with short environment-facing actions. Common policy-gradient methods, such as PPO and GRPO, treat each token in a trajectory equally, leading to uniform credit assignment. In this paper, we critically demonstrate that such uniform credit assignment largely misallocates token-level training signals. From an energy-based modeling perspective, we show that token-level training signals, quantified by their correlations with reward variance of different rollouts sampled from a given prompt, concentrate sharply on action tokens rather than reasoning tokens, even though action tokens account for only a small fraction of the trajectory. We refer to this phenomenon as the Action Bottleneck. Motivated by this observation, we propose an embarrassingly simple token reweighting approach, ActFocus, that downweights gradients on reasoning tokens, along with an additional energy-based redistribution mechanism that further increases the weights on action tokens with higher uncertainty. Across four environments and different model sizes, ActFocus consistently outperforms PPO and GRPO, yielding final-step gains of up to 65.2 and 63.7 percentage points, respectively, without any additional runtime or memory cost.
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All authors Langzhou He, Junyou Zhu, Yue Zhou, Zhengyao Gu, Junhua Liu, Wei-Chieh Huang, Henry Peng Zou, David Wipf, Philip S. Yu, Qitian Wu

Machine Learning

Efficient Multi-objective Prompt Optimization via Pure-exploration Bandits

Prompt engineering has become central to eliciting the capabilities of large language models (LLMs). At its core lies prompt selection – efficiently identifying the most effective prompts. However, most prior investigations overlook a key challenge: the inherently multi-faceted nature of prompt performance, which cannot be captured by a single metric. To fill this gap, we study the multi-objective prompt selection problem under two practical settings: Pareto prompt set recovery and best feasible prompt identification. Casting the problem into the pure-exploration bandits framework, we adapt provably efficient algorithms from multi-objective bandits and further introduce a novel design for best feasible arm identification in structured bandits, with theoretical guarantees on the identification error in the linear case. Extensive experiments across multiple LLMs show that the bandit-based approaches yield significant improvements over baselines, establishing a principled and efficient framework for multi-objective prompt optimization.
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All authors Donghao Li, Chengshuai Shi, Weijuan Ou, Cong Shen, Jing Yang

Machine Learning

SeesawNet: Towards Non-stationary Time Series Forecasting with Balanced Modeling of Common and Specific Dependencies

Instance normalization (IN) is widely used in non-stationary multivariate time series forecasting to reduce distribution shifts and highlight common patterns across samples. However, IN can over-smooth instance-specific structural information that is essential for modeling temporal and cross-channel heterogeneity. While prior methods further suppress distribution discrepancies or attempt to recover temporal specific dependencies, they often ignore a central tension: how to adaptively model common and instance-specific dependency based on each instance's non-stationary structures. To address this dilemma, we propose SeesawNet, a unified architecture that dynamically balances common and instance-specific dependency modeling in both temporal and channel dimensions. At its core is Adaptive Stationary-Nonstationary Attention (ASNA), which captures common dependencies from normalized sequences and specific dependencies from raw sequences, and adaptively fuses them according to instance-level non-stationarity. Built upon ASNA, SeesawNet alternates dedicated temporal and channel relationship modeling to jointly capture long-range and cross-variable dependencies. Extensive experiments on multiple real-world benchmarks demonstrate that SeesawNet consistently outperforms state-of-the-art methods.
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All authors Hao Li, Lu Zhang, Liu Chong, Yankai Chen, Pengyang Wang, Yingjie Zhou

Machine Learning

Multi-Dimensional Model Integrity and Responsibility Assessment Index and Scoring Framework

Artificial intelligence in high-stakes tabular domains cannot be evaluated by predictive performance alone, yet current practice still assesses explainability, fairness, robustness, privacy, and sustainability mostly in isolation. We propose the Model Integrity and Responsibility Assessment Index (MIRAI), a unified evaluation framework that measures tabular models across these five dimensions under a controlled comparison setting and aggregates them into a single score. MIRAI combines established metrics through normalized and direction-aligned dimension scores, which enables direct comparison across models with different architectural and computational profiles. Experiments on healthcare, financial, and socioeconomic datasets show that higher predictive performance does not necessarily imply better overall integrity and responsibility. In several cases, simpler models achieve a stronger cross-dimensional balance than more complex deep tabular architectures. MIRAI provides a compact and practical basis for responsible model selection in regulated settings.
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All authors Phuc Truong Loc Nguyen, Thanh Hung Do, Truong Thanh Hung Nguyen, Hung Cao

Machine Learning

Discovering Physical Directions in Weight Space: Composing Neural PDE Experts

Recent advances in neural operators have made partial differential equation (PDE) surrogate modeling increasingly scalable and transferable through large-scale pretraining and in-context adaptation. However, after a shared operator is fine-tuned to multiple regimes within a continuous physical family, it remains unclear whether the resulting weight-space updates merely form isolated regime experts or reveal reusable physical structure. Starting from a shared family anchor, we fine-tune low- and high-regime endpoint experts and show that their updates can be separated into a family-shared adaptation and a direction aligned with the underlying physical parameter. This separation reinterprets endpoint experts as finite-difference probes of a local physical direction in weight space, explaining why static averaging can interpolate between regimes but attenuates endpoint-specific physics. Building on this perspective, we propose Calibration-Conditioned Merge (CCM), a post-hoc coordinate readout method for composing neural PDE experts along this physical direction. Given physical metadata, a calibrated coordinate mapping, or a short observed rollout prefix, CCM infers the target composition coordinate and deploys a single merged checkpoint for the remaining rollout. We evaluate CCM on the reaction–diffusion system, viscosity-parameterized two-dimensional Navier–Stokes equations, and radial dam-break dynamics. Across these benchmarks, CCM achieves its strongest gains in extrapolative regimes, reducing out-of-distribution rollout error relative to the family anchor by 54.2%, 42.8%, and 13.8%, respectively. Further experiments across FNO scales, a DPOT-style backbone, and ablations confirm that endpoint fine-tuning is not arbitrary checkpoint drift, but reveals a calibratable physical direction for training-free transfer across PDE regimes.
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All authors Pengkai Wang, Pengwei Liu, Yuanyi Wang, Guanyu Chen, Xingyu Ren, Xiaolong Li, Zhongkai Hao, Yuting Kong, Qixin Zhang, Dong Ni

Machine Learning

RxEval: A Prescription-Level Benchmark for Evaluating LLM Medication Recommendation

Inpatient medication recommendation requires clinicians to repeatedly select specific medications, doses, and routes as a patient's condition evolves. Existing benchmarks formulate this task as admission-level prediction over coarse drug codes with multi-hot diagnostic and procedure code inputs, failing to capture the per-timepoint, information-rich nature of real prescribing. We propose RxEval, a prescription-level benchmark that evaluates LLM prescribing capability by multiple-choice questions: each question presents a detailed patient profile and time-ordered clinical trajectory, requiring selection of specific medication-dose-route triples from real prescriptions and patient-specific distractors generated via reasoning-chain perturbation. RxEval comprises 1,547 questions spanning 584 patients, 18 diagnostic categories, and 969 unique medications. Evaluation of 16 LLMs shows that RxEval is both challenging and discriminative: F1 ranges from 45.18 to 77.10 across models, and the best Exact Match is only 46.10%. Error analysis reveals that even frontier models may overlook stated patient information and fail to derive clinical conclusions.
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All authors Shuhao Chen, Weisen Jiang, Changmiao Wang, Xiaoqing Wu, Xuanren Shi, Yu Zhang, James T. Kwok

Machine Learning

Exploring Geographic Relative Space in Large Language Models through Activation Patching

The increased use of Large Language Models (LLMs) in geography raises substantial questions about the safety of integrating these tools across a wide range of processes and analyses, given our very limited understanding of their inner workings. In this extended abstract, we examine how LLMs process relative geographic space using activation patching, an emerging tool for mechanistic interpretability.
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All authors Stef De Sabbata, Rahul Baiju, Stefano Mizzaro, Kevin Roitero

Machine Learning

Lang2MLIP: End-to-End Language-to-Machine Learning Interatomic Potential Development with Autonomous Agentic Workflows

Developing machine learning interatomic potentials (MLIPs) for complex materials systems remains challenging because it requires expertise in atomistic simulations, machine learning, and workflow design, as well as iterative active learning procedures. Existing automated pipelines typically assume a fixed sequence of stages or depend on domain experts, which limits their adaptability to heterogeneous materials systems where the optimal curriculum is not known in advance. To lower the barrier to developing MLIPs for non-experts, we propose Lang2MLIP, a multi-agent framework that takes natural-language input and formulates end-to-end MLIP development as a sequential decision-making problem solved by large language models (LLMs). At each step, a decision-making agent observes the current dataset, model, evaluation results, and execution log, and then automatically selects an appropriate action to improve the model. This removes the need for a predefined pipeline and enables the agent to self-correct by revisiting earlier subsystems when new failures arise. We evaluate this approach on a solid electrolyte interphase (SEI) system with multiple components and interfaces. These results suggest that LLM-based multi-agent systems are a promising direction for automating MLIP development and making it more accessible to non-experts.
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Machine Learning · Cross-listed from stat.ML

Large Dimensional Kernel Ridge Regression: Extending to Product Kernels

Recent studies have reported $\textit{saturation effects}$ and $\textit{multiple descent behavior}$ in large dimensional kernel ridge regression (KRR). However, these findings are predominantly derived under restrictive settings, such as inner product kernels on sphere or strong eigenfunction assumptions like hypercontractivity. Whether such behaviors hold for other kernels remains an open question. In this paper, we establish a broad, new family of large dimensional kernels and derive the corresponding convergence rates of the generalization error. As a result, we recover key phenomena previously associated with inner product kernels on sphere, including: $i)$ the $\textit{minimax optimality}$ when the source condition $s\le 1$; $ii)$ the $\textit{saturation effect}$ when $s>1$; $iii)$ a $\textit{periodic plateau phenomenon}$ in the convergence rate and a $\textit {multiple-descent behavior}$ with respect to the sample size $n$.
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All authors Yang Zhou, Yicheng Li, Yuqian Cheng, Qian Lin

Machine Learning

Enjoy Your Layer Normalization with the Computational Efficiency of RMSNorm

Layer normalization (LN) is a fundamental component in modern deep learning, but its per-sample centering and scaling introduce non-negligible inference overhead. RMSNorm improves efficiency by removing the centering operation, yet this may discard benefits associated with centering. This paper propose a framework to determine whether an LN in an arbitrary DNN can be replaced by RMSNorm without changing the model function. The key idea is to fold LN's centering operation into upstream general linear layers by enforcing zero-mean outputs through the column-centered constraint (CCC) and column-based weight centering (CBWC). We extend the analysis to arbitrary DNNs, define such LNs as foldable LNs, and develop a graph-based detection algorithm. Our analysis shows that many LNs in widely used architectures are foldable, enabling exact inference-time conversion and end-to-end acceleration of 2% to 12% without changing model predictions. Experiments across multiple task families further show that, when exact equivalence is partially broken in practical training settings, our method remains competitive with vanilla LN while improving efficiency.
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All authors Yuxin Guo, Yihao Yue, Yunhao Ni, Yizhou Ruan, Jie Luo, Wenjun Wu, Lei Huang

Machine Learning · Cross-listed from cs.CV

ArcGate: Adaptive Arctangent Gated Activation

Activation functions are central to deep networks, influencing non-linearity, feature learning, convergence, and robustness. This paper proposes the Adaptive Arctangent Gated Activation (ArcGate) function, a flexible formulation that generates a broad spectrum of activation shapes via a three-stage non-linear transformation. Unlike conventional fixed-shape activations such as ReLU, GELU, or SiLU, ArcGate uses seven learnable parameters per layer, allowing the neural network to autonomously optimize its non-linearity to the specific requirements of the feature hierarchy and data distribution. We evaluate ArcGate using ResNet-50 and Vision Transformer (ViT-B/16) architectures on three widely used remote sensing benchmarks: PatternNet, UC Merced Land Use, and the 13-band EuroSAT MSI multispectral dataset. Experimental results show that ArcGate consistently outperforms standard baselines, achieving a peak overall accuracy of 99.67% on PatternNet. Most notably, ArcGate exhibits superior structural resilience in noisy environments, maintaining a 26.65% performance lead over ReLU under moderate Gaussian noise (standard deviation 0.1). Analysis of the learned parameters reveals a depth-dependent functional evolution, where the model increases gating strength in deeper layers to enhance signal propagation. These findings suggest that ArcGate is a robust and adaptive general node activation function for high-resolution earth observation tasks.
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All authors Avik Bhattacharya, Siddhant Dnyanesh Gole, Subhasis Chaudhuri, Alejandro C. Frery, Biplab Banerjee

Machine Learning · Cross-listed from eess.SY

Fully Dynamic Rebalancing in Dockless Bike-Sharing Systems via Deep Reinforcement Learning

This paper proposes a fully dynamic Deep Reinforcement Learning (DRL) method for rebalancing dockless bike-sharing systems, overcoming the limitations of periodic, system-wide interventions. We model the service through a graph-based simulator and cast rebalancing as a Markov decision process. A DRL agent routes a single truck in real time, executing localized pick-up, drop-off, and charging actions guided by spatiotemporal criticality scores. Experiments on real-world data show significant reductions in availability failures with a minimal fleet size, while limiting spatial inequality and mobility deserts. Our approach demonstrates the value of learning-based rebalancing for efficient and reliable shared micromobility.
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All authors Edoardo Scarpel, Alberto Pettena, Matteo Cederle, Federico Chiariotti, Marco Fabris, Gian Antonio Susto

Machine Learning

ROAD: Adaptive Data Mixing for Offline-to-Online Reinforcement Learning via Bi-Level Optimization

Offline-to-online reinforcement learning harnesses the stability of offline pretraining and the flexibility of online fine-tuning. A key challenge lies in the non-stationary distribution shift between offline datasets and the evolving online policy. Common approaches often rely on static mixing ratios or heuristic-based replay strategies, which lack adaptability to different environments and varying training dynamics, resulting in suboptimal tradeoff between stability and asymptotic performance. In this work, we propose Reinforcement Learning with Optimized Adaptive Data-mixing (ROAD), a dynamic plug-and-play framework that automates the data replay process. We identify a fundamental objective misalignment in existing approaches. To tackle this, we formulate the data selection problem as a bi-level optimization process, interpreting the data mixing strategy as a meta-decision governing the policy performance (outer-level) during online fine-tuning, while the conventional Q-learning updates operate at the inner level. To make it tractable, we propose a practical algorithm using a multi-armed bandit mechanism. This is guided by a surrogate objective approximating the bi-level gradient, which simultaneously maintains offline priors and prevents value overestimation. Our empirical results demonstrate that this approach consistently outperforms existing data replay methods across various datasets, eliminating the need for manual, context-specific adjustments while achieving superior stability and asymptotic performance.
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All authors Letian Yang, Xu Liu, Yiqiang Lu, Jian Liu, Weiqiang Wang, Shuai Li

Machine Learning · Cross-listed from cs.AI

Learning Scenario Reduction for Two-Stage Robust Optimization with Discrete Uncertainty

Two-Stage Robust Optimization (2RO) with discrete uncertainty is challenging, often rendering exact solutions prohibitive. Scenario reduction alleviates this issue by selecting a small, representative subset of scenarios to enable tractable computation. However, existing methods are largely problem-agnostic, operating solely on the uncertainty set without consulting the feasible region or recourse structure. In this paper, we introduce PRISE, a problem-driven sequential lookahead heuristic that constructs reduced scenario sets by evaluating the marginal impact of each scenario. While PRISE yields high-quality scenario subsets, each selection step requires solving multiple subproblems, making it computationally expensive at scale. To address this, we propose NeurPRISE, a neural surrogate model built on a GNN-Transformer backbone that encodes the per-scenario structure via graph convolution and captures cross-scenario interactions through attention. NeurPRISE is trained via imitation learning with a gain-aware ranking objective, which distills marginal gain information from PRISE into a learned scoring function for scenario ranking and selection. Extensive results on three 2RO problems show that NeurPRISE consistently achieves competitive regret relative to comprehensive methods, maintains strong calability with varying numbers of scenarios, and delivers 17-200x speedup over PRISE. NeurPRISE also exhibits strong zero-shot generalization, effectively handling instances with larger problem scales (up to 5x), more scenarios (up to 4x), and distribution shifts.
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All authors Tianjue Lin, Jianan Zhou, Jieyi Bi, Yaoxin Wu, Wen Song, Zhiguang Cao, Jie Zhang

Machine Learning

A Novel Schur Decomposition-Based Weight Projection Method for Stable State-Space Neural-Network Architectures

Building black-box models for dynamical systems from data is a challenging problem in machine learning, especially when asymptotic stability guarantees are required. In this paper, we introduce a novel stability-ensuring and backpropagation-compatible projection scheme based on the Schur decomposition for the state matrix of linear discrete-time state-space layers, as well as an alternative pre-factorized formulation of the methodology. The proposed methods dynamically project the quasi-triangular factor of the state matrix's real Schur decomposition onto its nearest stable peer, ensuring stable dynamics with minimal overparameterization. Experiments on synthetic linear systems demonstrate that, despite a marginal increase in computational complexity, the method achieves accuracy and convergence rates comparable to those of state-of-the-art stable-system identification techniques. Furthermore, the lower weight count facilitates convergence during training without sacrificing accuracy in stacked neural-network architectures with static nonlinearities targeting real-world datasets. These results suggest that the Schur-based projection provides a numerically robust framework for identifying complex dynamics on par with the state of the art while satisfying strict asymptotic-stability requirements.
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Machine Learning

Test-Time Learning with an Evolving Library

We introduce EvoLib, a test-time learning framework that enables large language models to accumulate, reuse, and evolve knowledge across problem instances without parameter updates or external supervision. Instead of adapting model parameters, our approach maintains a shared library of knowledge abstractions, including modular skills and reflective insights, automatically extracted from the model's own inference trajectories. To support continual improvement, we introduce a principled weighting and consolidation mechanism that jointly optimizes for immediate utility and long-term value. This allows simple, instance-specific abstractions to evolve into more general and reusable ones over time. Across challenging benchmarks in mathematical reasoning, code generation, and multi-turn agentic environments, EvoLib improves substantially over the top test-time scaling and learning methods without ground-truth feedback.
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All authors Weijia Xu, Alessandro Sordoni, Chandan Singh, Zelalem Gero, Michel Galley, Xingdi Yuan, Jianfeng Gao

Machine Learning

Focused PU learning from imbalanced data

We propose a new method of learning from positive and unlabeled (PU) examples in highly imbalanced datasets. Many real-world problems, such as disease gene identification, targeted marketing, fraud detection, and recommender systems, are hard to address with machine learning methods, due to limited labeled data. Often, training data comprises positive and unlabeled instances, the latter typically being dominated by negative, but including also several positive instances. While PU learning is well-studied, few methods address imbalanced settings or hard-to-detect positive examples that resemble negative ones. Our approach uses a focused empirical risk estimator, incorporating both positive and unlabeled examples to train binary classifiers. Empirical evaluations demonstrate state-of-the-art performance on imbalanced datasets under two labeling mechanisms - selecting positives completely at random (SCAR) and selecting at random (SAR). Beyond these controlled experiments, we demonstrate the value of the proposed method in the real-world application of financial misstatement detection.
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