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Wednesday 29 July

Machine Learning

Conformal Changepoint Localization and Root Cause Analysis with Corrupted Observations

Detecting when the statistical behavior of an engineered system changes, and identifying which component is responsible, are core problems in the monitoring of telecommunication networks, robotic platforms, security infrastructure, and multi-agent systems. In safety- and mission-critical deployments, such decisions must be accompanied by statistical reliability guarantees rather than by point estimates alone. Conformal changepoint localization (CONCH) and conformal root cause analysis (CROC) meet this need by returning confidence sets that contain the true changepoint, or the true root-cause stream, with a user-specified probability, without parametric assumptions on the data-generating process. In practice, however, observations are frequently corrupted, e.g., by outliers, sensor faults, or adversarial perturbations. While the finite-sample coverage of these procedures is preserved under contamination, the resulting confidence sets can become uninformatively large. Adopting a Huber-type contamination model, this paper proposes weighted CONCH (W-CONCH) and weighted CROC (W-CROC), which downweight observations that are likely to be corrupted with the goal of reducing confidence set size when data may be corrupted. The weighting mechanism, derived from a formal bound on the unknown corrupted data densities, leverages pre-existing second-order classifier-based uncertainty signals, such as those produced by evidential deep learning or Bayesian learning. W-CONCH and W-CROC are further generalized by introducing a meta-learning procedure for the weights that optimizes a differentiable surrogate of the confidence set size. Experiments on image-based and real-world changepoint and root-cause benchmarks show that uncertainty-based weighting substantially reduces confidence set size while maintaining the target coverage.
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All authors Seunghun Yu, Meiyi Zhu, Petar Popovski, Joonhyuk Kang, Osvaldo Simeone

Machine Learning

Learning Dynamic User Personas from Implicit Interaction Streams via Iterative Refinement

Personalizing large language models (LLMs) to individual users is essential for improving user experience, yet existing approaches typically rely on explicit preference supervision such as pairwise comparisons or demographic attributes, limiting their applicability in natural interaction settings. We propose IRIS, a framework that learns dynamic user personas directly from implicit interaction streams by extracting behavioral signals from everyday conversations and iteratively refining persona representations through a prediction-driven closed loop without requiring explicit feedback. We introduce an evaluation protocol based on behavior prediction, persona stability, and decision prediction. A proof-of-concept study on a synthetic interaction stream derived from public-domain autobiographical text shows that IRIS produces stable personas and distinguishes individual users while revealing limitations of memory-only approaches on recall-oriented metrics. We then validate IRIS on anonymized real-world Reddit r/AmItheAsshole (AITA) data, with personas built solely from each author's historical interactions. Across 100 authors, IRIS achieves the highest decision prediction accuracy among all evaluated methods (61.0%), outperforming static personas, memory-only retrieval, and no-personalization baselines. These results suggest that implicit behavioral modeling provides a scalable alternative to explicit preference learning for personalized LLMs and offers a practical foundation for adaptive conversational systems and embodied agents that require continuously evolving models of their users.
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Machine Learning

Neural Architecture Search for Traffic Prediction: A Survey of Methods, Challenges, and Future Directions

Traffic prediction is a core task in intelligent transportation systems, supporting applications such as adaptive signal control, route guidance, and ride-hailing dispatch. Deep learning models, including graph convolutional networks, recurrent networks, and Transformers, achieve strong results on standard benchmarks, but their architectures are designed by hand, requiring significant expert effort and producing models that often generalize poorly across cities and datasets. Neural Architecture Search (NAS) offers a systematic alternative to manual design. It automates the search over candidate architectures of deep learning models, finding designs that match the spatial-temporal structure of traffic data without manual trial and error. This survey reviews NAS methods applied to traffic prediction, organized by search strategy: gradient-based methods, evolutionary methods, and one-shot weight-sharing methods. For each category, we analyze how the search space is designed to cover spatial and temporal traffic operators, and how the search strategy balances cost against architecture quality. We also discuss open challenges, computational scalability to large road networks, manual search space design, cross-city generalization, dynamic graph structure, and the open question of NAS for spatial-temporal foundation models, and identify directions for future research.
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Machine Learning · Cross-listed from stat.ML

Chaos Is a LADDER: Domain Generalization Beyond Invariance via Reweighting

Domain generalization (DG) aims to learn from multiple source domains and generalize to unseen target domains. Most DG methods pursue invariance: they seek a causal representation whose prediction rule is invariant across domains. This principle is effective when the causal mechanism is stable, but becomes restrictive when the domain itself modulates how causal content maps to the response. In this case, directly feeding domain style into the predictor can create misleading shortcuts, since style does not by itself cause the response. Yet the apparent chaos of multiple styles can become a ladder: style can locate the unseen target domain among source domains and guide which domain-dependent prediction rules should be trusted. We propose Latent Adaptive Domain Disentanglement and Environment Reweighting (LADDER), a fixed-model DG pipeline that learns causal/style representations, freezes the encoders, fits source-specific classifiers, and uses an unlabeled target-domain covariate set only at inference to compute weights over these fixed classifiers, with no target labels or model-state updates. We establish theoretical guarantees for source reweighting and validate LADDER on simulations, FMoW, and a location-grouped iWildCam protocol, with gains in overall and group-averaged accuracy.
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All authors Yuhang Jiang, Fengchuan Zhang, Sanguo Zhang, Guojun Zhu

Machine Learning

DHRCL:Training Code LLMs with Dense Hierarchical Rewards and Curriculum Learning

Reinforcement learning is a natural post-training paradigm for code-oriented large language models because generated programs can be evaluated through parsing, execution, unit tests, and structural analysis. However, existing methods often rely on sparse outcome rewards or statically combine heterogeneous dense signals, even though syntax validity, executability, functional correctness, and structural organization describe different and progressively dependent programming capabilities. We propose DHRCL, a reinforcement learning framework with Dense Hierarchical Rewards and Curriculum Learning. DHRCL decomposes feedback into syntax validation, execution success, unit-test pass rate, and AST-based structural similarity, and organizes these signals through a three-stage Syntax, Execution, Pass & Structural curriculum. Stage duration is determined automatically from recent validation trends rather than manually specified capability thresholds. We further introduce stage-aware probability-based token credit redistribution. The mechanism follows a consolidation-to-refinement principle: it emphasizes established token patterns during syntax-oriented optimization, applies uniform propagation for non-local execution feedback, and allocates more credit or blame to less-established token decisions during final functional optimization. Under a unified Qwen3-8B and KodCode protocol, the experiments compare DHRCL with binary, pass-rate, reward-model-based, and verifiable dense-reward baselines. We further evaluate DHRCL across Qwen3-4B, Qwen3-8B, and Qwen3-14B backbones, showing that its advantage remains consistent as model capacity increases.
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Machine Learning

Existence-Field Diffusion Model for Spatial Point Processes with Variable Cardinality

We study generative modeling of spatial point processes (SPP), where both the number of points and their spatial configuration are governed by a joint distribution. While diffusion models have achieved strong performance in modeling complex distributions, extending them to variable-cardinality SPP remains challenging. Existing approaches either sample cardinality before generating locations conditionally, or introduce specialized discrete operations to change the number of points during generation. We propose the existence-field diffusion model (EFDM), which associates each potential point with a continuous variable representing its degree of presence. EFDM uses Gaussian diffusion to jointly model point locations and cardinality through a simple continuous representation. Existence probabilities can increase or decrease in both forward and reverse diffusion, without explicit point-addition or point-deletion steps. The same construction naturally accommodates categorical attributes, allowing locations, existence, and attributes to be modeled together. Experiments demonstrate improved molecular stability and validity over the compared baselines on the molecular dataset, alongside competitive performance on real-world spatial and synthetic datasets.
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All authors Xiaoyin Pan, Christian R. Shelton, Rakshith Mahishi, Chengkuan Hong

Machine Learning

Per-Context Reverse Curricula for Sparse-Reward Reinforcement Learning

Sparse-reward reinforcement learning often fails because rollouts from the unassisted evaluation start rarely reach later task stages. Reverse curricula address this by starting some training rollouts from easier intermediate states, called scaffolds. The main choices are which intermediate starts to use (scaffold access) and how to distribute training across them (scaffold allocation). Most prior curricula pace removal on one shared schedule, which can fail when task instances, or contexts, learn at different rates. We introduce an online, learner-agnostic reset controller that gives every context its own curriculum. We use binary rollout success to decide whether to move a context's start forward or back. A stalled frontier also gets an occasional harder-start trial. A counting construction shows that synchronized global pacing can be insufficient when contexts need conflicting amounts of assisted practice. Across six navigation and manipulation settings, scaffold access improves learning and enables success in three where unassisted training fails within the reported budget. None of the global schedules we tested solved both groups in the constructed conflict. The per-context controller did. Group-level pacing works if the labels capture how contexts learn. Without those labels, per-context pacing still handles differences within a group. These results suggest pacing assistance separately for contexts that learn at different rates.
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Machine Learning · Cross-listed from stat.ML

Origins and mitigation of double descent in reduced order modeling

Latent low-dimensional structure in datasets of natural and engineered systems enables their sparse sensing, or full-state reconstruction from historical data and very few carefully chosen localized measurements. Depending on the reconstruction algorithm, sensor locations, and measurement noise, the reconstruction risk curves demonstrate a diversity of patterns including a dramatic peak in error known as double descent in Machine Learning literature. Here we explore those scenarios under a unified Data-Noise Averaging theory. Qualitatively, we formulate sufficient criteria for double descent to emerge through a catastrophic amplification of a pathological signal in reconstruction. Quantitatively, we predict the detailed risk curves at a fraction of computational cost, trace reconstruction instability to individual sensors and their combinations, and provide regularization mechanisms to mitigate the instability. We demonstrate results for both static reconstruction of Sea Surface Temperature patterns and time integration of a reduced order model of a PDE.
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Machine Learning

How Much Does Message Passing Matter? A Drop-In Study of GNN Layers for Neural Network Graph Regression

Graph Neural Networks (GNNs) are widely used as regressors, for example to predict the accuracy of a neural architecture. Yet new message-passing (MP) layers are developed and benchmarked almost exclusively on classification tasks, and regression pipelines typically adopt a single MP layer without ablation. We ask how much the choice of MP layer matters for graph-level regression. Holding the architecture, loss and training recipe of four existing GNN regressors fixed, we substitute ten MP configurations spanning convolutional, isomorphism-based and attention-based designs. We evaluate them on eleven datasets of neural-network graphs that range from under ten to over a thousand nodes per graph and from a few hundred to over four hundred thousand samples, measuring rank correlation, prediction error, top-$k$ retrieval, latency and memory. MP choice changes results substantially, and we find that the best choice depends on graph size, training-set size and regression objective. Classical layers such as GEN, $k$-GNN and PNA match or exceed attention-based layers on small architecture graphs at lower cost, while GATv2 performs well on datasets with few large graphs.
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Machine Learning

Flow Map Learning via Nongradient Vector Flow

Diffusion and flow-based models benefit from simple regression losses, but inference incurs significant overhead because sampling requires integration. Consistency models address this by directly learning the flow maps along the ODE trajectory, opening a design space between one-step and many-step approaches. However, existing methods face computational challenges such as requiring model inverses or backpropagation through iterated model calls, and do not always prove that the desired ODE flow map is a solution to the loss. We introduce SGFlow, an approach for learning flow maps that bypasses explicit invertibility constraints and expensive differentiation through model iteration. SGFlow trains a model to compute both the ODE solutions and the implied velocity from scratch by following non-conservative dynamics with a stationary point at the desired flow map. On the CIFAR image benchmark, no single method attains the best FID at every step count: SGFlow attains the best FID at 10 sampling steps and remains competitive with flow matching, Meanflow, and Lagrangian map matching at other step counts, while being the only one with a proven stationary-point guarantee for its stopgrad-based dynamics.
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All authors Mark Goldstein, Anshuk Uppal, Raghav Singhal, Aahlad Puli, Rajesh Ranganath

Machine Learning · Cross-listed from cs.CL

Knowledge before Reasoning: EC-Reason-Bench, a Training-Free Diagnostic Benchmark for LLM Enzyme Classification

Enzyme function prediction is a hierarchical, knowledge-intensive form of protein function classification. Existing benchmarks expose an anomaly: general LLMs often get the coarse first level right, yet once asked for a complete EC number their accuracy at levels two through four drops to almost zero, while specialized models and tools stay usable. We propose EC-Reason-Bench, a training-free, diagnostic evaluation protocol built to answer two questions: why general LLMs score close to nothing on EC number prediction, and how much of that loss can be recovered without updating a single weight. We break enzyme classification ability into four orthogonal levers that can each be measured on their own: output structure, external knowledge, reasoning structure, and reasoning robustness. We test each lever with an inference-time method against a shared zero-shot baseline reproducing previously reported near-zero performance. Experiments with several strong reasoning LLMs yield four main findings. First, external knowledge is decisive and must precede reasoning: uniformly low closed-book performance rises sharply with open-book access, narrowing model gaps. Second, in closed-book settings, whether cascading and chain-of-thought help or hurt depends on a model's tendency to abstain. Third, once evidence is available the aggregate score of the best LLM setting is indistinguishable from simply voting the EC numbers of the nearest retrieved neighbors; that tie is an artifact of averaging, and it hides a large gain on adversarial evidence set against an equally large loss on multi-functional enzymes. Reasoning over evidence therefore acts as an arbiter of conflicting neighbors rather than as a source of knowledge, and no single-number leaderboard can see it. Fourth, accuracy obeys a law of homology availability.
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All authors Linyu Li, Zhi Jin, Yichi Zhang, Dongming Jin, Yuanpeng He, Huanyao Zhang, Xuan Zhang, Gadeng Luosang, Nyima Tashi

Machine Learning

Q-Steer: Action-Value Guidance for Molecular Policy Optimization

Oracle-limited molecular optimization gives reward only after a complete molecule is generated, while each rollout requires many local next-token decisions. This delayed-feedback interface makes molecular policy optimization myopic: an optimizer can learn that a molecule was good without knowing which intermediate actions made it good. We introduce Q-Steer, a rollout-time action-value steering primitive for molecular language models. Q-Steer uses an offline-trained and frozen prefix-action value scorer, PAVS-Q, that estimates the downstream reward of taking a candidate next token under a partial SMILES prefix, then adds a normalized value bonus to sampling logits. The optimizer update rule and online oracle budget are unchanged; the claim is fixed-online-oracle performance, not equal total compute. On PMO23 with a fixed 10,000-call online budget, complete factorial studies across two molecular language-model backbones and four optimizers show that Q-Steer improves mean valid-unique score in all eight backbone-optimizer cells, with positive macro mean-score gains between +0.033 and +0.049 and 18-20 task wins per cell. Mechanism controls show that action identity matters: prefix-broadcast values are nearly neutral, while shuffled action values harm performance. These results support Q-Steer as a reusable rollout-time action-value wrapper that improves average molecular optimization reward across optimizer families and policy backbones without changing the online oracle budget.
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Machine Learning · Cross-listed from cs.RO

Self-Adaptive Learning and Model Predictive Control for Tracking Unknown Dynamics with No Regret

We propose a self-adaptive online learning for control method for tracking unknown target dynamics. The target dynamics can exhibit switching behavior, particularly, a mixture of structured, random, and/or adversarial motion. Such challenging target tracking scenarios arise in applications of dynamic mapping, traffic control, and pursuit evasion, where robots need to track, pursue, or avoid collision with moving landmarks, objects, humans, etc., whose dynamics are unknown. Our method simultaneously learns multiple predictors from scratch, via self-supervised, one-shot, and computationally efficient learning, and adaptively selects the best one to match the observed target behavior. The method enjoys finite-time near-optimality guarantees in expectation, characterized as a function of the learning error of the target dynamics and the frequency that the target dynamics switch. In the absence of both error and switching, the method asymptotically matches the optimal non-causal control policy that knows a priori the target dynamics, i.e., the method enjoys no regret in expectation. In the presence of learning errors and switching, the method degrades gracefully, \eg when there are errors and no switching, the average regret is proportional to the average learning error and switching times. To prove these guarantees, a novel technical approach is required compared to the existing works that employ RFF-based online learning. We validate our method in Crazyflie simulations and hardware experiments, across target trajectories that vary from structured to random to adversarial, in comparison to non-stochastic, kernel-based, and neural-network-based methods for online learning.
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Machine Learning

ClockRoPE: Random Fourier Rotations for Temporal Routine Modeling

Rotary Position Embedding (RoPE) has been widely adopted in transformer-based large language models. However, its log-linear frequency schedule, originally designed to produce long-term attention decay, limits its adoption in domains with more complex distance-correlation patterns, such as temporal periodicity in sequential recommendation. We investigate the expressiveness of general query/key rotations and find that any normalized continuous positive-definite attention modulation function can be approximated by random rotations induced by its own Fourier transform, which we term Random Fourier Rotations. Building on this theory, we propose ClockRoPE for routine modeling in sequential recommendation, where rotation frequencies are derived from periodic attention modulation functions. In online A/B tests, ClockRoPE demonstrates consistent improvements in valued engagement metrics, and has been successfully deployed in production-scale generative retrieval system at a major video-sharing platform.
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All authors Yiwen Chen, Joshua Ainslie, Krzysztof Choromanski, Xiang Gao, Su-Lin Wu, Yiping Yuan, Qian Sun

Machine Learning

Post-Training at the Edge of Detectability: A Game-Theoretic Approach to Fine-Tuning

Reinforcement learning (RL) fine-tuning is widely used in language model training to improve performance on a target task while limiting drift from a reference policy. A standard way to balance this trade-off is via a KL-regularized RL objective, although this formulation does not by itself provide a principled way to set the regularization coefficient. In practice, the coefficient is typically chosen heuristically or via hyperparameter search, which can lead to unnecessary overhead in training cost or undesirable reward-retention trade-offs. We instead propose a game-theoretic framework that gives this trade-off an explicit statistical interpretation. Specifically, we study a sequential game in which an agent chooses a policy to maximize cumulative reward while a monitor observes policy outputs over time and tests for deviations from the reference policy. Although not originating from the same perspective, we show that the resulting equilibrium policy can nonetheless be expressed as the solution to a KL-regularized RL problem for an optimal regularization parameter that can be viewed as maximizing reward per unit of statistical distinguishability. Drawing on classical results from concave-convex fractional programming, we provide a principled method for learning this equilibrium coefficient via reduction to the KL-regularized RL objective, thus allowing for flexible integration into standard fine-tuning pipelines. In experiments with Qwen3-8B and Llama-3.2-1B, we show that our methods result in competitive reward-retention trade-offs in a continual learning setting, and illustrate how our framework may be used to audit API providers serving open-source models.
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All authors Keegan Harris, Brian W. Lee, Ian Waudby-Smith, Philip Amortila, Nika Haghtalab, Michael I. Jordan

Machine Learning

High-Order Markov Blanket Discovery via a k-Order Relaxation of the Faithfulness Assumption

The problem of learning the graphical Markov blanket (MB) of a variable from data has applications in many areas such as structure learning for Bayesian networks and Markov random fields, causal discovery, and feature selection. However, a common assumption most methods make is that the conditional independencies in the distribution imply the same separation in the graphical structure – also known as the faithfulness assumption. Unfortunately, this assumption can be violated by higher-order dependencies such as XOR and parity-type relations, and – on finite samples – by empirical violations that, in extreme cases, even induce spurious dependencies absent from the true distribution. Therefore, in this paper we propose a "k-order" relaxation of the faithfulness assumption that captures parity type relationships between k+2 variables. We then propose a proof of concept algorithm called k-order Markov blanket (kOMB) that uses this relaxation for MB discovery. Finally, we empirically show how kOMB can recover the MB of a variable under both true and empirical violations of faithfulness. Code available at: https://github.com/lklee9/k-order-Markov-blanket
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Tuesday 28 July

Machine Learning

Accuracy Is Not Enough: A Cross-Architecture Audit of Demographic Bias in Deep Knowledge Tracing

Deep knowledge tracing (DKT) models implicitly decide which students an adaptive system believes have mastered a skill, yet almost all evidence on their demographic fairness comes from Bayesian knowledge tracing; the deep models that power modern systems have received no comparable cross-architecture audit. We close this gap: four architectures (DKT, DKVMN, SAKT, AKT) trained under three regimes (standard, reweighting, adversarial) on two public datasets with demographic metadata, Eedi (15.9M interactions) and OULAD (167k after preprocessing), evaluated with ABROCA, student-level bootstrap confidence intervals, and permutation tests addressing recent critiques of fairness-metric instability. Three findings emerge. (i) Bias is real but context-dependent: every architecture shows a significant socioeconomic ABROCA on Eedi (0.018-0.023, $p<0.005$), with per-group AUC lower for economically disadvantaged students, while gender bias is significant on OULAD for three of four architectures after multiplicity correction yet negligible on Eedi. (ii) The most accurate architecture is the most biased: AKT gains about 4 AUC points from item-level Rasch embeddings and shows the largest socioeconomic ABROCA, exceeding every other architecture under a paired bootstrap ($p\leq0.002$); ablating only the Rasch embeddings removes the accuracy gain and the excess bias together. (iii) Standard mitigation is unreliable: reweighting and adversarial debiasing leave ABROCA essentially unchanged in every configuration that preserves accuracy, even though the adversary is pinned at chance at full reversal strength and a weak-strength positive control rules out a dead probe.
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All authors Dang Quang Minh, Nguyen Dung Son, Nguyen Huu Loi, Truong Viet Vu, Nguyen Thai Anh

Machine Learning

Is It Still Worth Training a Classical Model in the Era of LLMs? A Crossover Benchmark on Tabular Data

Large language models can label a tabular row from a plain-English description with no training - a capability now shipping in mainstream spreadsheet tools such as Microsoft Copilot in Excel and Anthropic's Claude for Excel - raising a practical question for the many business prediction problems where labels are expensive: should you prompt a frozen LLM, or collect data and train a model - and if so, how much data? We quantify the answer with the labeled-data crossover N*, the training-set size at which a trained classical model's learning curve overtakes a frozen LLM's training-free (and therefore flat) error. Aggregating 126 independent student evaluations of small GPT models under eight prompting configurations across 18 tabular datasets, paired with authoritative power-law learning curves for six classical model families, we find that training wins fast: even given an oracle choice of its best prompt configuration, a trained classical model beats the small frozen LLM using no more labeled data than is already on hand in 86% of cases, and wins by the smallest labeled subset we evaluate in 40%, with the observed crossover at a median of ~6% of the training set. In-context few-shot examples do not behave like training - error versus shot count does not follow a power law - and the same protocol re-run by independent implementers varies with a coefficient of variation of 0.148. A controlled probe indicates the LLM depends on recognizable feature-name semantics, which plausibly makes our crossover a conservative estimate (we do not claim memorization). For a typical business table, the evidence is clear: collect a few hundred labels and train a gradient-boosted model.
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Machine Learning · Cross-listed from quant-ph

Transformer fault diagnosis using an efficient simulation-driven variational quantum classifier with domain-aware feature encoding

Early transformer fault diagnosis is challenged by nonlinear dissolved-gas interactions, overlapping fault signatures, and limited labeled data, while practical deployment further requires reliable performance under realistic computational constraints. This paper presents a simulation-driven modeling framework for dissolved gas analysis-based transformer fault diagnosis, in which a carefully engineered variational quantum classifier (VQC) is employed as the computational core and systematically analyzed through simulation. The framework integrates domain-aware feature modeling derived from Duval geometry with a lightweight two-qubit quantum representation, enabling nonlinear gas-interaction effects to be captured within a shallow parameterized circuit. A hybrid ZX-YY quantum feature map is designed to model non-commuting feature interactions, while a full-entanglement EfficientSU2 ansatz provides adequate expressive capacity under strict resource limits. Model behavior is evaluated using a comprehensive simulation pipeline including noise-aware circuit emulation, cross-dataset validation, and limited hardware-in-the-loop execution, allowing key effects of circuit depth, noise, and optimization strategy to be examined. Simulation results on benchmark dissolved-gas-analysis datasets demonstrate high diagnostic accuracy, strong generalization capability, and robustness to realistic noise levels with minimal quantum resources. The results highlight the effectiveness of simulation-informed modeling for practical transformer diagnostic applications, offering a reproducible and resource-efficient pathway for evaluating quantum-enhanced fault diagnosis methods.
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All authors Huy Hoang Le, Ba Tu Phung, Dai Huynh, Kim-Anh Nguyen

Machine Learning

BDIP-Net: Dual-Interaction Graph Learning for Property Prediction of Bilayer Materials

Stacked bilayer materials exhibit rich stacking-dependent properties driven by the interplay between strong intra-layer bonding and weak inter-layer van der Waals interactions. The computational discovery of such materials is challenging because accurate structure generation typically relies on expensive DFT-based optimization, while existing machine-learning models often fail to explicitly distinguish different interaction types during property prediction. To address these challenges, we propose a machine-learning framework for efficient construction and property prediction of stacked bilayer materials. The framework employs a MatterSim-D3-based structural optimization workflow to generate DFT-quality bilayer structures from monolayer building blocks and stacking configurations at substantially reduced computational cost. For property prediction, we introduce BDIP-Net (Bilayer Dual-Interaction Potential Network), a graph neural network that explicitly models intra-layer and inter-layer interactions through interaction-specific potential representations and adaptive message fusion. We evaluate the proposed framework on BiDB, HetDB, and SAMBA, encompassing homobilayers, heterobilayers, and twisted bilayer systems. Results show that the MatterSim-D3-based workflow closely reproduces DFT-PBE-D3 optimized structures, while BDIP-Net consistently outperforms existing graph neural network and potential-based approaches for bilayer property prediction.
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All authors An Vuong, Chen Zhao, Jin Hu, Shui-Qing Yu, Xintao Wu

Machine Learning

Valid Per-Field Selective Risk Control for Document Extraction: Three Failure Modes, a Validity Ladder, and When Conditioning Pays

Per-field accept/review with selective risk at most alpha – accept a field only if the error rate among accepted fields is controlled – is the trust contract document-extraction systems need, and the natural procedure silently violates it on real documents. On 13,859 genuine claude-sonnet-5 fields from 800 CORD receipts (49.0% correct) we diagnose three failure modes: document clustering (design effect 1.84-2.45), score-refit leakage (coverage 0.416 at risk 0.127, violating alpha=0.10 in 95% of splits), and a tie-mass pathology (a degenerate score collapses the threshold grid, 0.030 to 0.001). We organize the fixes as a validity ladder, guarantee form stated per tier. A fit/val split protocol restores expected-selective-risk control for a learned fusion: coverage 0.318 at risk 0.096 at nominal alpha=0.10, no tolerance band (production variant 0.326) – an on-average point whose realized risk exceeds alpha in 47.5% of resplits, not a certificate. Mondrian Learn-then-Test with exact binomial tails yields per-group PAC certificates: field-iid 0.171 at risk 0.068, cluster-corrected 0.140, doc-iid 0.060 – the only tier matching documents, honestly near-vacuous today. Support-bin, the pre-specified provenance taxonomy, wins every rigor tier on the sonnet CORD capture (p<1e-4, Bonferroni-corrected) – a win that does not replicate on the same documents under haiku or qwen – while on higher-accuracy corpora pooled thresholds win: conditioning helps exactly where pooled cannot certify, subsumed by a learned score elsewhere. A frozen-configuration confirmation on selection-untouched claude-haiku-4-5 held at both risk levels, and a blind three-annotator human-gold audit verifies the practical tier's accepted-set risk at 1.3% against its 10% budget (Fleiss' kappa=0.83; labels err one-sidedly pessimistic). Released Apache-2.0 with seed-pinned, regression-gated procedures.
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Machine Learning

Randomly initialized autoencoders: fixed points and edge-of-chaos

In this paper we study autoencoders, a special class of deep neural nets (DNNs) whose performance can be characterized via their fixed points. This perspective naturally raises questions of existence, stability, and basins of attraction of these fixed points. These questions are addressed via the contractive properties of autoencoders, and are closely related to the notion of edge-of-chaos. Edge-of-chaos (EoC) is an important notion in the theory of DNNs. It describes the critical regime separating ordered and chaotic signal propagation through a randomly initialized network. Initialization at or near this critical regime offers several theoretical and practical advantages, including stability of the network w.r.t. perturbations of the input. EoC was previously introduced for broad classes of neural networks using mean-field averaging methods. In this paper we modify the notion of EoC for the study of autoencoders. Specifically, we introduce local and global EoC for autoencoders that control local (small) and global (arbitrary) perturbations of the input respectively. The study of stability of autoencoders falls within the scope of nonlinear problems in Random Matrix Theory (RMT). Our analysis of local EoC is based on spectral techniques of RMT, whereas global EoC is studied by employing Sudakov-Fernique inequality for Gaussian processes.
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All authors Leonid Berlyand, Roman Sarapin, Yitzchak Shmalo, Victor Slavin, Sasha Sodin

Machine Learning

Early Cycle Charge Trajectory Generative Prediction and Full Life Cycle Health Management of Iron-Chromium Flow Batteries Based on FlowBD-E1

Long-duration stationary energy storage requires batteries whose degradation can be detected before substantial capacity loss has accumulated. Iron-chromium redox flow batteries are attractive for this role because they use abundant and low-cost active species, yet their operation is shaped by slow chromium kinetics, hydrogen evolution, membrane crossover and electrolyte imbalance. These coupled processes gradually reshape the full charge voltage/current (V/I) trajectory, but most battery prognostic studies either focus on lithium-ion cells or compress ageing into scalar capacity and state-of-health (SOH) labels. Here we study an industrial 33 kW Fe-Cr redox flow battery and introduce FlowBD-E1, an early-cycle generative forecasting framework that predicts complete future charge V/I trajectories from only the first few cycles. The model combines a multi-scale convolutional encoder, a lifecycle Transformer and an age-aware FiLM decoder, and we compare three deployment strategies: single-step latent extrapolation (SLE), recursive latent forecasting (RLF) and teacher-forced updating (TFU). Using the first 9 of 289 cycles, RLF achieved a joint V/I mean absolute percentage error (MAPE) of 0.731% over the remaining lifecycle and produced SOH estimates below 1% MAPE. Ablation and independent-sequence tests showed that the age-aware generative architecture outperformed LSTM and TCN baselines and retained sub-percent errors under industrial validation. These results suggest that early-cycle trajectory generation can turn a short commissioning record into a long-horizon diagnostic signal for flow-battery management.
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Machine Learning

Fractional Optimizers Meet Fractal Activation Functions: An Empirical Study of Multi-Scale Optimization in Neural Network

Fractional optimization methods and fractal activation functions are two independent directions for improving neural network training. Fractional optimizers extend first-order optimization through fractional derivatives and memory effects, whereas fractal activations introduce multi-scale nonlinear representations based on self-similar Weierstrass- and Blancmange-type functions. Here, we investigate their interaction within a unified experimental framework. We evaluate fractional optimizer families on Ackley and Himmelblau benchmark surfaces, in standard form and with additive Weierstrass-type perturbations, and then in feed-forward neural networks with conventional and fractal activations on ten classification datasets. The comparison includes standard methods, regularization-style optimizers, explicit and adaptive memory-based fractional optimizers, and other representative literature methods. Overall, fractional optimization and fractal activations show useful but selective pairings. Regularization-style fractional scaling performs well with selected fractal activations in network training, while Grünwald–Letnikov memory is most relevant on perturbed surfaces. Adaptive memory improves plain memory substitution in several cases, supporting controlled fractional memory as a promising direction rather than a universal replacement.
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All authors Sebastian Raubitzek, Georg Goldenits, Sebastian Schrittwieser, Philip König, Kevin Mallinger

Machine Learning · Cross-listed from cs.DC

Belayer: Efficient Fault Tolerance for LLM Agentic RL Training

Large language model (LLM) agents are increasingly trained with reinforcement learning in long-horizon, sandboxed environments. Unlike conventional RL, agentic RL couples GPU-intensive rollout engines with stateful environment containers whose actions may produce visible side effects, such as file edits, command execution, and dependency installation. A single trajectory can span many rounds of gen- eration and environment interaction, so a component failure can discard completed work or expose the model to an environment state that is inconsistent with its context. However, existing systems lack efficient and correct recovery mechanisms for this distributed execution model. This paper presents Belayer, an efficient fault-tolerant system for LLM agentic RL training. Belayer handles failures in both rollout engines and environment execution while targeting low failure-free overhead. For scoped worker-local rollout failures, Belayer equips each pre-initialized shadow worker with a selective GPU-state reuse protocol that retains independently owned weights and raw KV-arena allocations after owner and GPU health checks, reinitializes worker-local state, and rebuilds request-specific KV contents from logged token prefixes. For environment failures, Belayer introduces full checkpoint and full restore to jointly capture and restore container file-system and runtime state, and coordinates the recovered environment with the LLM context to preserve prefix consistency. An adaptive policy opportunistically overlaps full-state checkpointing with natural LLM inference bubbles when the predicted interval is long enough. Empirical results show low measured overhead during failure-free training, a worker-recovery-time reduction of up to 42 times faster compared with a full engine cold start, and 1.5 to 3.5 times faster recovery from environment failures.
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All authors Jiecheng Zhou, Qinghao Hu, Peng Sun, Xingcheng Zhang, Weiming Zhang

Machine Learning · Cross-listed from cs.AI

Forecasting Side Effects of Activation Steering

Activation steering modifies a language model by adding a learned direction to its hidden activations, enabling targeted behavioral changes without retraining. While effective, steering often produces unintended side effects on other behaviors, making it difficult to deploy safely. We therefore ask: can these side effects be forecasted before steering is applied? We answer this question by constructing a cross-effect matrix over a taxonomy of 67 behaviors across three open-weight language models. We find that side effects are common, structured, and often asymmetric, revealing interactions that cannot be explained by existing similarity-based heuristics. Despite this complexity, we show that side effects are largely predictable before steering is performed. Their magnitude depends primarily on the target behavior, while their direction can be forecasted from the model's unsteered representations with substantially higher accuracy than simple baselines. Our results demonstrate that activation steering has systematic and forecastable side effects, enabling proactive safety auditing and more informed deployment of steering interventions.
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All authors Chong Yong Ong, Alson Wei Jie Sim, Peixin Zhang, Jun Sun

Machine Learning · Cross-listed from cs.AI

SPOTting the Future: Lookahead Explanations for Deep Reinforcement Learning

Deep reinforcement learning (DRL) agents achieve strong performance in complex environments, yet their decision-making processes remain difficult to interpret. We introduce SPOT (Sampling Policy Observation Tree), a novel model-agnostic, sampling-based framework for interpreting DRL policies. Given access to the policy and an environment simulator, SPOT constructs an interpretable finite-horizon tree by sampling actions and recursively simulating the resulting successor states. The tree provides an empirical representation of the policy's action preferences and their possible downstream evolution. We provide formal guarantees establishing SPOT's asymptotic recovery of the policy's unique most probable action and characterizing its disagreement behavior under high-entropy policies. We demonstrate SPOT in the SUMO-RL traffic-signal control domain. The case study illustrates how its tree-based representation can be used to inspect policy preferences, compare alternative future trajectories, and reveal downstream behaviors that are not visible through single-timestep feature-attribution methods.
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Machine Learning · Cross-listed from physics.ao-ph

Projected climate memory and inherited warm-tail risk in accelerated European summer warming

European summer warming reflects interactions among background change, persistent ocean–land–circulation states, and same-season variability. We develop an empirical reduced-dynamics framework that decomposes regional summer indicators into inherited slow-state memory, its predictable component, and contemporaneous innovation. Projection-operator theory motivates the decomposition, implemented with finite causal filters, ridge-regularised prediction, and logistic risk models. Using ERA5-derived summer indicators for 28 IPCC AR6 European sub-regions over 1950–2024, with validation on 2006–2024, we find that Mediterranean-state memory improves mean summer-temperature prediction relative to trend-only and ARX baselines. The gain over ARX is modest, while moving-average, exponentially weighted, and tempered filters contain similar annual information, indicating that the data identify useful slow-state memory more robustly than a unique kernel shape. Predictable-state reconstruction is ridge-sensitive and therefore treated diagnostically rather than as a forecasting model. The strongest result concerns warm-tail risk. In parsimonious logistic models, high accumulated Mediterranean memory raises predicted upper-tail event probability by about 8–11 percentage points for annual maximum summer temperature, warm-day frequency, and warm-spell duration at 1-, 3-, and 5-year horizons. Regional bootstrap intervals remain positive for all targets and horizons. Circular-shift placebos yield one-sided probabilities of approximately 0.05–0.14 and do not survive strict family-wise correction across nine tests, so the evidence is moderate rather than decisive. Overall, annual projected memory is not a universal short-horizon predictor, but a physically interpretable inherited risk-loading variable identifying years and regions predisposed to warm-tail outcomes.
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Machine Learning

GeoID-PINN: Identifiability-Aware Regional Epidemic Inference with Geographic Coupling

Regional surveillance data reflect local transmission, reporting, seeding, and external infection pressure, which are difficult to identify separately. We introduce GeoID-PINN, a physics-informed neural network (PINN) for susceptible-infectious-recovered-deceased (SIRD) dynamics. The model represents spatial dependence with a row-stochastic source-composition matrix whose rows assign nonnegative source weights that sum to one. We regularize this matrix toward a spatial prior constructed from distance, adjacency, commuting, or lead-lag information. In a four-region simulation with known truth, a compatible distance prior gives source-composition error 0.099. The error rises to 0.159 without regularization and 0.577 under a strongly misspecified prior, while trajectory fit and transmission-scale estimates remain similar. Accurate trajectories therefore do not guarantee recovery of the regional dependence structure. We also evaluate GeoID-PINN retrospectively using COVID-19 data from 64 Louisiana counties. Relative to an autoregressive negative-binomial baseline, Forecast-Trained Geo-PINN reduces mean squared error (MSE) from 32,957 to 11,468 and mean absolute error (MAE) from 70.60 to 57.73. The baseline has lower negative log likelihood (NLL), 5.158 versus 5.346, indicating better distributional fit but worse point accuracy. In a controlled 15-county comparison, county adjacency reduces MSE by 6.85 percent and MAE by 3.1 percent. Similar performance across plausible priors supports structured regularization but not unique edge recovery. These results require prior-sensitivity and observation-model checks before interpretation.
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Machine Learning

LLMs Can Annotate Attribution Graphs

Circuit tracing is an exciting technique for revealing the internal computation of language models, but it requires a time-intensive manual step of grouping individual features or MLP neurons into supernodes. We present a simple pipeline for automating this step: directly presenting feature descriptions to a language model that groups them into supernodes. Using automated interpretability metrics, we confirm that supernodes generated by our pipeline are as interpretable as those generated by human annotators. On a two-hop Capitals task, our pipeline recovers a supernode corresponding to the intermediate hop in 97 of 100 prompts. Finally, we present a simple proof of concept using our pipeline for open-ended exploration, where we automatically annotate 1000 attribution graphs from Wikipedia prompt completions and then use an LLM judge to flag interesting graphs worth human review. We hope this work demonstrates that even simple automation can produce meaningful attribution graph annotations, motivating further work on automated circuit tracing.
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