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Computer Science Machine Learning

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Tuesday 26 May

Machine Learning · Cross-listed from stat.ML

Constrained Bayesian Experimental Design via Online Planning

Bayesian experimental design (BED) is a principled framework for data-efficient design of sequential experiments. However, existing BED methods are unable to adapt to dynamic constraints inherent in real-world tasks due to budget limitations, varying costs, or physical constraints that restrict how designs evolve over time. In this paper, we introduce a novel approach to BED that enables constrained optimization of experimental designs by combining offline pre-training of an amortized policy and a posterior network with online multi-step lookahead planning using scenario trees. We empirically demonstrate that our method yields substantially more informative design sequences than existing methods across a range of constrained BED tasks, while incurring only a modest additional computational overhead.
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All authors Yujia Guo, Daolang Huang, Xinyu Zhang, Sammie Katt, Samuel Kaski, Ayush Bharti

Machine Learning

TED: Related Party Transaction guided Tax Evasion Detection on Heterogeneous Graph

Tax evasion causes severe losses of government revenues and disturbs the economic order of fair competition. To help alleviate this problem, the latest tax evasion detection solutions utilize expert knowledge to extract features and then train classifiers to determine whether a company is suspected of tax evasion. However, existing solutions mainly focus on the statistical features of the company, but fail to exploit the rich interactive information in tax scenarios, which affect the detection performance. In this paper, we first model the tax scenario as a heterogeneous graph and study the tax evasion detection problem under the heterogeneous graph model. To improve the performance of tax evasion detection, a novel graph neural network model is proposed to extract the comprehensive information of heterogeneous graphs. Specifically, we use heterogeneous and complex related party transaction groups to filter low-level noise information. Moreover, a hierarchical attention mechanism is designed to capture the deeper structure and semantic information hidden in the related party transaction group. We apply our method to the real risk management system of the tax bureau, and evaluate it on two human-labeled real-world tax datasets. The results demonstrate that our method significantly outperforms the state-of-the-art in the tax evasion detection task.
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All authors Yiming Xu, Bin Shi, Bo Dong, Jiaxiang Wang, Hua Wei, Qinghua Zheng

Machine Learning

Convergence of Spectral Descent for Non-smooth Optimization

The Muon optimizer has recently demonstrated remarkable empirical success in training large language models. However, the theoretical understanding of its mechanisms remains limited. Current convergence guarantees for Muon rely heavily on smoothness assumptions, leaving its non-smooth convergence behavior largely unexplored. In this work, we take a step toward bridging this gap by investigating Spectral Descent (SD), a simplified variant of Muon, together with its truncated counterpart, Truncated Spectral Descent (TSD). Under convexity, Lipschitz continuity, and sharpness conditions, we establish global linear convergence for both SD and TSD in non-smooth convex formulations. We also study regularized variants equipped with decoupled weight decay and derive sublinear convergence guarantees through their connection with Frank-Wolfe methods. Finally, we apply our theoretical framework to robust low-rank matrix recovery under mixed sparse and dense noise regimes and provide rigorous recovery guarantees. Numerical experiments support the theoretical findings and demonstrate the effectiveness of Muon-type methods for non-smooth optimization.
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Machine Learning · Cross-listed from stat.ML

Signal-to-Noise Ratio and Sample Size Govern Representational Alignment in Neural Networks

Neural networks are known to develop latent representations that are $aligned$, namely structurally similar across networks trained with different architectures, training protocols, or training datasets. We study this phenomenon in a controlled setting, where we train an ensemble of networks on regression and classification tasks using training sets perturbed by independent realizations of a noise process. We show that the signal-to-noise ratio (SNR) and the training sample size influence the alignment in qualitatively similar ways in networks trained on real-world datasets and in an extremely simple $linear$ network with a single hidden layer, for which the alignment can be estimated analytically. Across linear and nonlinear networks, regression and classification tasks, and both synthetic and real-world data, we consistently observe that alignment varies monotonically with SNR but non-monotonically with training sample size. In particular, the alignment is minimized near the interpolation threshold, and a stronger alignment does not necessarily correspond to better generalization error. These findings reveal a non-trivial dependence of alignment on data quality and quantity, decoupled from generalization performance.
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Machine Learning

RLVR Datasets and Where to Find Them: Tracing Data Lineage for Better Training Data

The proliferation of Reinforcement Learning from Verifiable Rewards (RLVR) datasets has exacerbated provenance collapse due to unclear lineage among existing datasets. To bridge this fragmented RLVR data landscape, we propose Atomic-source Tracing via Lineage-Aware Search (ATLAS), a systematic framework for tracing RLVR datasets back to their atomic sources, attributing over 99.7% of 1.45M instances to 20 atomic sources. Our analysis reveals that most RLVR datasets are variants of a small set of shared upstream sources, with few introducing genuinely new data, and many facing data contamination risks. These findings naturally motivate us to curate a new RLVR dataset, DAPO++, and to benchmark existing datasets from a lineage-aware perspective. To this end, we propose Source-level Counterfactual Attribution (SCA) as a guiding principle to curate a decontaminated training dataset with concentrated learning signals. Essentially, SCA measures a sample's marginal utility by comparing per-atomic-source RL checkpoints against a shared base model. Building upon these attribution signals, we further design a composite dataset quality score Q that strongly correlates with downstream RLVR performance. Experiments on Qwen3 series models verify that DAPO++ consistently improves performance on held-out benchmarks, while Q reliably predicts downstream RLVR training effectiveness. Our code and data is available at https://github.com/Celine-hxy/ATLAS.
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All authors Hsiu-Yuan Huang, Weijie Liu, Chenming Tang, Sanwoo Lee, Kai Yang, Yangkun Chen, Saiyong Yang, Yunfang Wu

Machine Learning

When Muon Optimizer Meets Adversarial Training: A Theoretical and Empirical Study

Adversarial training (AT) remains one of the most reliable empirical defenses against adversarial attacks. Its robustness critically depends on how the underlying min-max objective is optimized. In practice, Stochastic Gradient Descent (SGD) optimizer remains the default optimization choice for AT, whereas adaptive optimizers often improve standard training but may yield inferior robustness. Recently, the Muon optimizer, which orthogonalizes matrix-valued updates via an approximate polar decomposition, has achieved notable success in large-scale training at a memory cost comparable to SGD. This raises a security-relevant question: can orthogonalized optimization improve AT under strong and heterogeneous threat models? Focusing on this problem, we conduct a comprehensive theoretical and empirical study. Theoretically, we show that Muon imposes a spectral-norm stability ceiling on matrix updates, limiting uncontrolled spectral growth in the training dynamics without explicitly shrinking the learned weights. Empirically, across five architectures and three $\ell_p$ threat models ($\ell_\infty$, $\ell_1$, $\ell_2$) and their union, Muon is competitive with SGD on CNNs and substantially outperforms AdamW on both CNNs and ViTs. These results identify optimizer geometry as a security-relevant factor in adversarial training, while clarifying the empirical regimes in which orthogonalized updates are beneficial. Overall, our findings highlight optimizer design as a security-critical component of AT.
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All authors Jun Yan, Weiquan Huang, Jiankai Zuo, Yujian Mo, Xi Fang, Chengliang Wu, Zeming Wei

Machine Learning · Cross-listed from quant-ph

Adaptive Reinforcement Learning for Robust Open Quantum System Control: A Multi-Task Framework with Temporal Optimization

We present a Multi-task Soft Actor-Critic (SAC) Reinforcement Learning framework designed for open-system quantum control across diverse Hamiltonians, which learns optimal pulse sequences while simultaneously discovering problem-specific evolution time T and number of control pulse segments N. Experimental results across 51 Hamiltonian variations demonstrate that the multi-task SAC model is able to generate control pulses that can drive a system, under environment noise, from its initial state to its target state with high fidelities, establishing essential foundations for universal quantum control applicable to realistic noisy quantum devices. Through progressive expansion of the training Hamiltonian set, we investigate if a single multi-task model trained using a given number of sample Hamiltonians can successfully accomplish state-transfer tasks for Hamiltonians drawn from the same Hamiltonian space but not encountered during training. In addition, our Robustness Infidelity Measure (RIM) analysis reveals that SAC trained policies exhibit superior robustness to pulse amplitude perturbations and decoherence rate variations compared to GRAPE-optimized controls.
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Machine Learning

Agile Online Model Selection: Resolving Adaptation Lag via Safeguarded Large Learning Rates

Maintaining predictive accuracy in non-stationary environments requires online model selection to adapt autonomously to unknown distribution shifts. However, existing tuning-free algorithms face a fundamental trade-off between robustness and agility. Specifically, to ensure dynamic regret bounds, they must restrict learning rates to small constants (e.g., $O(1)$). This restriction inevitably causes significant adaptation lag during abrupt changes. To resolve this, we propose a novel optimistic online mirror descent that utilizes safeguarded large learning rates up to $\Theta(T)$, where $T$ is the number of rounds. Our key technical contribution is a post-hoc penalty mechanism that dynamically monitors unstable updates and excludes learning rates incurring excessive regret, eliminating the need for restrictive a priori constraints. We show that the cumulative penalty remains $O(\log T)$, allowing our algorithm to match near-optimal worst-case guarantees while achieving superior rates in benign cases. Empirical evaluations on three synthetic and eleven diverse real-world datasets demonstrate that our approach reduces the adaptation lag from hundreds of rounds to a few rounds, consistently outperforming tuning-free baselines.
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Machine Learning

EEG-FM-Audit: A Systematic Evaluation and Analysis Pipeline for EEG Foundation Models

Large EEG Foundation Models (FMs) have shown great potential for decoding EEG signals across diverse cognitive tasks. However, existing EEG-FM studies exhibit three critical limitations: opaque supervised baseline tuning, unverified contributions of complex learning paradigms, and a lack of transparency in model decision-making. To address these, we propose EEG-FM-Audit, a comprehensive evaluation and analysis pipeline designed to systematize the assessment of EEG-FMs. EEG-FM-Audit consists of three primary components: (1) an ASHA-driven benchmarking protocol that ensures fair comparisons by transparently optimizing supervised baselines; (2) paradigm-level ablation studies to evaluate the effectiveness of learning paradigms in FMs; and (3) a neurophysiological probing (NPP) framework, which explores whether FMs leverage valid temporal, spatial, and spectral EEG properties. We apply EEG-FM-Audit to four state-of-the-art EEG-FMs and five representative supervised models across three public datasets. Our results reveal that properly tuned supervised baselines can match or outperform advanced FMs, despite requiring significantly fewer parameters. Furthermore, we find that the effectiveness of learning paradigms of FMs is highly dependent on dataset scale and architecture. Finally, NPP analysis demonstrates how FMs rely on specific physiological features, establishing a framework for more interpretable neural decoding.
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Machine Learning · Cross-listed from cs.AI

On the Detection of Commutative Factors in Factor Graphs: Necessary and Sufficient Conditions

Exploiting the indistinguishability of objects in a probabilistic graphical model such as a factor graph is key to lifted probabilistic inference algorithms and allows for tractable probabilistic inference problems with respect to domain sizes. A central building block for the exploitation of indistinguishable objects in factor graphs is the identification of commutative factors, i.e., factors whose output values are invariant under permutations of input values assigned to a subset of their arguments. In this paper, we revisit the theoretical foundations underlying the state-of-the-art algorithm to detect commutative factors. Specifically, we show that in its current form, the state-of-the-art algorithm relies on a central theorem that is mistakenly regarded as a sufficient condition to identify commutative factors, while it actually only implies necessary condition. Consequently, the state of the art might, as we show in this paper, deliver incorrect results. To fix the flaws currently present in the state of the art, we prove a slightly modified version of the aforementioned theorem, which serves as a necessary condition to identify commutative factors. Moreover, we present a corrected version of the state-of-the-art algorithm, which keeps its efficiency while ensuring correctness and introduce a complementary algorithm with tighter worst-case bounds.
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Machine Learning

SPHERE-JEPA: Spherical Prediction with Homogeneous Embeddings

A fundamental open question in self-supervised learning (SSL) is the explicit characterization of the optimal geometry of the learned representations. Recently, LeJEPA identified isotropic Gaussian embeddings as optimal for minimizing downstream prediction risk in Euclidean spaces. However, the corresponding problem for distributions supported on lower-dimensional manifolds, such as the hypersphere, remains unexplored. In this work, we demonstrate that extending this minimax analysis to smooth distributions on Riemannian manifolds fundamentally changes the optimal solution. We show that, under a worst-case formulation, both k-nearest neighbors and kernel ridge regression induce hyperspherical uniformity. More precisely, we show that uniform distributions on manifolds are optimal for k-nearest neighbors, and that the uniform distribution on the sphere is optimal for kernel ridge regression with both the exponential dot-product kernel and the linear kernel. This theoretical insight reveals a fundamental limitation of Gaussian embeddings: their non-uniform density induces anisotropic k-NN neighborhoods, severely biasing the estimator. To correct this, we introduce SPHERE-JEPA, a theoretically grounded SSL framework. We adapt LeJEPA's Cramér-Wold projection mechanism to enforce hyperspherical uniformity rather than a Gaussian prior. Empirically, SPHERE-JEPA yields significant improvements, boosting texture retrieval mAP by over 6%, while consistently matching or outperforming LeJEPA on standard benchmarks-including a +1.8% linear probing gain on ImageNet-1K (ViT-B/14).
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All authors Léo Nicollier, Max Dunitz, Marc Pic, Pablo Musé, Enric Meinhardt-Llopis, Gabriele Facciolo

Machine Learning

Negligible in Size, Significant in Effect: On Scale Vectors in Large Language Models

Normalization layers in modern large language models (LLMs) consist of a deterministic normalization operation and a learnable scale vector. While the normalization operation has been extensively studied, the scale vector remains poorly understood despite its ubiquitous use. In this work, we present a systematic study of scale vectors in LLMs from the perspectives of expressivity, optimization, and architectural structure. First, we show empirically that although scale vectors constitute only a negligible fraction of model parameters, removing them substantially degrades LLM pre-training. Our theory further shows that, in Pre-Norm architectures, scale vectors do not increase expressivity; instead, they improve optimization through a self-amplifying preconditioning effect on subsequent linear mappings. Second, we investigate the role of weight decay for scale vectors. By distinguishing Input-Norm and Output-Norm layers, we theoretically show that weight decay is beneficial for the former but harmful for the latter, due to their distinct roles in optimization and expressivity. Third, motivated by this understanding, we propose three lightweight and complementary improvements to scale vectors: branch-specific heterogeneity, improved placement around linear mappings, and magnitude-direction reparameterization. Both theory and experiments show that each improvement yields consistent gains. Finally, we combine these improvements into a unified scale-vector strategy and evaluate it through extensive LLM pre-training experiments on dense and mixture-of-experts models ranging from 0.12B to 2B parameters, across multiple optimizers and learning rate schedules, under industrial-scale token budgets. The unified strategy consistently achieves lower terminal loss than well-tuned baselines and exhibits more favorable scaling behavior, while adding negligible parameter and computational overhead.
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All authors Mingze Wang, Shuchen Zhu, Yuxin Fang, Binghui Li, Kai Shen, Shu Zhong

Machine Learning · Cross-listed from cs.DS

Parsimonious Learning-Augmented Online Metric Matching

Learning-augmented algorithms have received significant attention in recent years, particularly in the context of online optimization. Motivated by the high computational cost of generating predictions, a growing line of work studies the tradeoff between performance guarantees and the number of predictions used in learning-augmented algorithms for problems such as caching and metrical task systems. In this paper, we extend this line of research to online metric matching by developing parsimonious learning-augmented algorithms and establishing lower bounds on their performance. Our approach extends the Follow-the-Prediction framework to the parsimonious setting by filling in a virtual prediction in the absence of an actual prediction, using an online metric matching algorithm that maintains good intermediate matchings throughout its execution. We complement our theoretical results with an empirical evaluation, demonstrating the practical effectiveness of our approach.
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Machine Learning · Cross-listed from cs.DB

Knowledge Graphs as the Missing Data Layer for LLM-Based Industrial Asset Operations

LLM-based agents for industrial asset operations show limited accuracy when reasoning over flat document stores. AssetOpsBench (KDD 2026) establishes that GPT-4 agents achieve 65% on 139 industrial maintenance scenarios, and compares LLM orchestration paradigms (Agent-As-Tool vs. Plan-Execute) on a fixed data layer. We ask the orthogonal question: how much does the data model behind the tools matter? We treat a typed knowledge graph as a grounding substrate and route each question by how it is best answered: (i) LLM-generated Cypher for structured retrieval, which lifts the same GPT-4 model from 65% to 82-83%; (ii) native graph and optimization primitives, with no LLM, reaching 99% on graph-answerable scenarios; and (iii) generation-augmented knowledge (GAK) for answers absent from the data – the engine's agent materializes the missing facts as provenance-tagged graph nodes, then answers. A recurring theme is inverted LLM usage: we constrain the LLM to query generation or one-shot enrichment from a typed schema and let the graph execute deterministically. On the 88 real AssetOpsBench failure-mode scenarios the benchmark itself flags non-deterministic – ten equipment types absent from the graph – GAK lifts answerability from zero to 100% of equipment types and answers 81.8% of scenarios, every materialized fact tagged source:LLM-derived for auditability. We also contribute 40 graph-native scenarios. For structured operational domains the data layer – not the LLM orchestration – is the primary lever, and a typed knowledge graph serves as a grounding substrate between raw industrial data and LLM reasoning.
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Machine Learning

When the Strongest Teacher Is Not the Best Teacher: Student-Centric Answer Selection

LLM training increasingly relies on teacher-generated supervision, from synthetic responses to reasoning traces and tool-use demonstrations. Current practice often chooses the highest-performing teacher to generate student training data, implicitly treating teacher test performance as a proxy for teaching quality. We show that this assumption can fail: even when multiple teachers provide correct answers to the same question, the answer from the strongest teacher is not necessarily the best supervision for a given student. To address this gap, we propose Student-Centric Answer Sampling (SCAS), a framework that selects from verified teacher-generated answers according to their estimated student-centric learning cost. Motivated by a token-wise gradient decomposition, we derive an efficient forward-only proxy for this cost and use it to guide answer selection during training. Experiments across 30 teacher models, 6 student base models, and 6 tasks show that SCAS consistently improves student performance, suggesting that effective distillation should prioritize supervision matched to the current student rather than teacher strength alone.
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All authors Zhengyu Hu, Zheyuan Xiao, Linxin Song, Fengqing Jiang, Yuetai Li, Zhihan Xiong, Yue Liu, Junhao Lin, Yao Su, Lijie Hu, Kaize Ding, Teng Xiao, Radha Poovendran

Machine Learning

Generalist Graph Anomaly Detection via Prototype-Based Distillation

Driven by the pressing demand for graph anomaly detection (GAD) in high-stakes domains, the generalist GAD paradigm, which trains a single detector transferable across new graphs, has recently gained growing attention. However, existing methods often rely on scarce and costly annotations for training and sometimes even require few-shot support at inference, which limits their robustness to diverse and unseen anomaly patterns. To address this limitation, we introduce ProMoS, the first unsupervised generalist GAD framework, which detects anomalies by modeling the abundant normality in unlabeled data. ProMoS adopts a knowledge-distillation paradigm to distill normality priors from a frozen self-supervised graph neural network (GNN) teacher to a mixture-of-students model with shared global and lightweight personalized branches, enabling efficient and expressive normality modeling without learning from scratch. We further propose prototype-guided soft-label distillation to align teacher and student in a shared prototype space, enhancing cross-graph generalizability. During inference, ProMoS performs zero-shot anomaly detection on unseen graphs via distillation bias and prototype geometric deviation. Extensive experiments show the effectiveness and efficiency of ProMoS, charting a practical path toward label-free, zero-shot generalist GAD.
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All authors Yiming Xu, Zihan Chen, Zhen Peng, Song Wang, Bin Shi, Bo Dong, Chao Shen

Machine Learning

RAPNet: Accelerating Algebraic Multigrid with Learned Sparse Corrections

The scalable solution of large sparse linear systems is a bottleneck in scientific computing and graph analysis. While algebraic multigrid (AMG) offers optimal linear scaling, its performance is severely constrained by the trade-off between the sparsity and convergence quality of coarse-grid operators. Classical AMG heuristics struggle to balance these objectives, often sacrificing stability or performance for sparsity. We propose RAPNet, a graph neural network (GNN) framework that resolves this trade-off by learning to generate sparse, robust coarse operators directly from the sparse algebraic system. Key to our approach is a level-wise training strategy that enables learning from small subgraphs and generalization to million-node domains, bypassing the bottlenecks of prior neural AMG attempts. RAPNet executes exclusively during the solver setup phase, ensuring that the solve phase retains its favorable computational properties. We show that our method outperforms classical non-Galerkin baselines on diverse PDE discretizations and graph Laplacians, making it particularly effective for multi-query tasks such as eigenproblems, time-dependent simulations, and inverse or design problems.
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All authors Yali Fink, Ido Ben-Yair, Lars Ruthotto, Eran Treister

Machine Learning

Learning Energy-Based Models from Stochastic Interpolants using Spatiotemporal Differences

Learning an energy-based model from data samples is a central problem in machine learning. Many recent and popular methods, such as denoising score matching for training energy-based diffusion models, use stochastic interpolants to corrupt data samples at different noise levels indexed by a time variable. This defines a joint density over both the data space and time, and most methods learn its energy through either spatial or temporal differences. We identify distinct failure modes for both of these approaches. To solve them, we propose Spatiotemporal Noise-Contrastive Estimation (stNCE), a framework for learning the energy through joint spatiotemporal differences. stNCE unifies many existing methods and leads to new training objectives. Experiments on images and molecules demonstrate performance competitive with state-of-the-art density estimation methods.
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All authors Hanlin Yu, RuiKang OuYang, Partha Kaushik, Arto Klami, Michael U. Gutmann, Omar Chehab

Machine Learning

Not All Disagreement Is Learnable: Token Teachability in On-Policy Distillation

On-policy distillation (OPD) trains a student on its own rollouts with token-level teacher supervision. Recent selective OPD methods exploit the non-uniformity of OPD signals by prioritizing high-entropy or high-disagreement tokens. We revisit this principle and ask: which token-level teacher signals are actually learnable? Using a fixed-context diagnostic that measures same-context teacher-student KL reduction, we show that raw KL disagreement is a coarse proxy for learning value. It conflates learnable disagreement, where the teacher assigns corrective mass to the student's top-K candidates, with incompatible disagreement, where the teacher places mass mostly off the student's current support. We formalize this local compatibility as token teachability and show that it better predicts fixed-context improvement than raw KL alone. Motivated by this finding, we propose Teachability-Aware OPD (TA-OPD), a lightweight token-position selection method that applies OPD loss to high-teachability positions without reward models or verifiers. Across Qwen2.5 and Qwen 3 teacher-student settings, TA-OPD often surpasses full-token OPD with only 5% retained tokens and improves over entropy- and divergence-based baselines. Our results reframe selective OPD as selecting learnable teacher signals rather than merely salient tokens.
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All authors Yuanyi Wang, Su Lu, Yanggan Gu, Pengkai Wang, Yifan Yang, Zhaoyi Yan, Congkai Xie, Jianmin Wu, Hongxia Yang

Machine Learning

MONA: Muon Optimizer with Nesterov Acceleration for Scalable Language Model Training

The Muon optimizer has recently offered a promising alternative to AdamW for large language model training, leveraging matrix orthogonalization to produce geometry-aware updates. However, like all first-order methods, Muon can become trapped in sharp local minima. In this work, we present MONA, an optimizer that bridges Muon's orthogonalization framework with curvature-aware acceleration. MONA adds an acceleration term directly into Muon's gradient processing pipeline. This term is calculated from the exponential moving average of gradient differences. We provide a detailed convergence analysis for MONA, showing that the acceleration term introduces curvature-sensitive corrections while preserving Muon's spectral-norm regularization. Empirically, MONA achieves better convergence and downstream task performance compared to both Muon and AdamW across three scales of Mixture-of-Experts pretraining, spanning from 1B to 68B parameters, with the largest model trained on 1 trillion tokens. Furthermore, we conduct supervised fine-tuning on the MOE-68B-A3B model and evaluate it on general capability, mathematical reasoning, and code generation benchmarks, where MONA achieves SOTA performance.
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All authors Jiacheng Li, Jianchao Tan, Hongtao Xu, Jiaqi Zhang, Yifan Lu, Yerui Sun, Yuchen Xie, Xunliang Cai

Machine Learning

Periodic Topological Deep Learning for Polymer Design and Discovery

Polymers underpin applications across energy, healthcare, and materials science, yet their vast chemical space makes systematic discovery challenging. Most machine learning approaches represent polymers as molecular graphs of a single repeating unit, thereby missing both the periodicity of polymer chains and many-body interactions beyond pairwise bonds. We introduce Periodic-TDL, a deep learning framework built on periodic Vietoris-Rips complexes that capture many-body interactions across multiple spatial scales, followed by a hierarchical simplicial message-passing (HSMP) encoder that propagates information from long-range interactions to covalent bonds, yielding representations enriched by higher-order topological features. Periodic-TDL outperforms all state-of-the-art models across polymer property prediction tasks spanning electronic, optical, physical, and thermal targets. Furthermore, we quantitatively validate how ester-to-amide substitution and $\alpha$-methylation enhance thermal stability. Using a computationally synthesized dataset of 48,208 structures-generated via systematic substitution of acrylate and acrylamide polymers-we observed a mean $T_g$ increase of $\sim 55^\circ$C for ester-to-amide substitutions and $\sim 14^\circ$C for backbone $\alpha$-methylation across matched polymer pairs. To verify these predicted trends, we use our Periodic-TDL model to analyze six novel polymer pairs from independent experimental measurements, including three newly synthesized polymers previously unreported in the literature. The experimental data successfully confirmed the model's predictions. Ultimately, these findings demonstrate that Periodic-TDL captures the underlying physical effects of specific functional group modifications, rather than merely optimizing predictive performance on benchmark datasets.
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All authors Yasharth Yadav, Tze Kwang Gerald Er, Atsushi Goto, Kelin Xia

Machine Learning

The Kalman Evolve: Closing the Gap in Kalman Filtering via Interpretable Algorithm Discovery

State estimation is a fundamental problem in control and signal processing, for which the Kalman Filter provides an optimal solution under linear dynamics, Gaussian noise, and known noise covariances. However, these assumptions often fail in realistic sensing settings such as Doppler radar and LiDAR. In these cases, the optimal estimator is inherently nonlinear, which leads to systematic performance degradation. This creates a performance gap that cannot be eliminated by tuning the noise covariance parameters (i.e., the process and measurement noise in the Kalman Filter) alone. To address this limitation, we propose Kalman Evolve, a framework for discovering improved filtering algorithms by jointly optimizing both noise parameters and the update structure. Our approach leverages large language models (LLMs) as a structured prior over program space, enabling the generation of interpretable, non-affine modifications to the classical Kalman filter while preserving its recursive form. We provide analytical results establishing the suboptimality of affine estimators under common nonlinear sensing models, motivating the need for structure-aware updates. Across a range of synthetic and real-world tracking benchmarks, including Doppler radar, LiDAR-based localization, and pedestrian tracking, the discovered algorithms consistently improve over strong baselines such as the Optimized Kalman Filter, achieving up to 12% reduction in RMSE. These results suggest that optimizing the structure of the Kalman filter, rather than only its parameters, provides a practical and interpretable way to improve state estimation.
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Machine Learning · Cross-listed from hep-ph

Particle-Lund Multimodality in Jet Taggers

The Lund plane offers a physics-motivated, hierarchical representation of QCD radiation within jets, while transformer-based taggers have reached state-of-the-art performance by learning directly from raw particle constituents and their pairwise relations. We investigate whether transformers implicitly capture hierarchical QCD structure from constituent-level inputs, or whether explicit physics representations remain complementary. To test this, we introduce PLuM, a multimodal architecture that projects particle constituents and Lund plane splittings into a shared latent space, processing both jointly with a unified transformer. Cross-attention allows the model to probe whether structured QCD information provides discriminating power beyond what particles alone encode. We observe systematic gains for top-quark and $\mathrm{H}\to\mathrm{b}\bar{\mathrm{b}}$ tagging, while finding no comparable improvement for $\mathrm{H}\to\mathrm{c}\bar{\mathrm{c}}$ or $\mathrm{H}\to 4\mathrm{q}$ topologies. This selective enhancement suggests that explicit hierarchical information about b-jet formation remains complementary to raw particle representations even in highly expressive architectures, while other topologies are already well-captured at constituent level. For high-impact LHC analyses such as Lorentz-boosted di-Higgs searches in the four $\mathrm{b}$ quark final state ($\mathrm{H}\mathrm{H}(4\mathrm{b})$), the gains are substantial: at a $25\%$ di-Higgs efficiency working point, PLuM achieves $25\%$ higher background rejection than the baseline. Our results indicate that physically structured representations of QCD radiation retain discriminating value in the transformer era, motivating further study into how different aspects of jet dynamics are encoded by deep learning algorithms.
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Machine Learning · Cross-listed from cond-mat.str-el

Neural Autoregressive Control Variates for the Quantum Monte Carlo Sign Problem

We train a pair of autoregressive models to construct zero-mean control variates to mitigate the sign problem in quantum Monte Carlo simulations. The two autoregressive networks are confined to the positive- and negative-sign sectors with strictly disjoint support, and each is exactly normalized over its sector. Their difference is therefore structurally zero-mean, providing an unbiased auxiliary observable whose correlation with the sign estimator controls the variance reduction. We implement the method within the stochastic series expansion framework, which we extend to frustrated lattices by developing an incremental loop-topology update. Sign-ergodic sampling is achieved through a twist channel, which is the unique sign-changing mechanism on non-bipartite lattices. We implement the control variates as autoregressive transformers with an end-of-sequence parity mask that enforces exact sign-sector resolution, while the incremental loop-count change and cumulative frustration parity are incorporated as topological features. On the triangular-lattice Heisenberg antiferromagnet, we benchmark the method in the small-$N$ limit. The control variate reduces the standard error of the average sign by up to an order of magnitude and that of the energy estimator by a factor of three to five, remaining effective even when the average sign drops below $10^{-3}$. This work lays out the framework and provides a proof-of-principle demonstration that autoregressive control variates can effectively mitigate the sign problem. Scaling to larger systems with physics-informed architectures is the subject of future work.
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Machine Learning

Innovation: An Almost Characterization of Hallucination

Hallucination is a central limitation of large language models (LLMs), and substantial effort has been devoted to understanding and mitigating it. Towards this, Kalai and Vempala (STOC 2024) introduced a probabilistic framework formalizing calibration and hallucination, and showed that, with high probability, calibrated LLMs hallucinate roughly at the rate of the "missing mass", a measure of how incomplete the training data is relative to its source. This raises two fundamental questions: (i) what property of a calibrated LLM makes hallucinations unavoidable? and (ii) can hallucinations be avoided by giving up calibration? We answer these questions by introducing a simpler property we call innovation that measures the tendency of a model to produce outputs outside the training data. We show that innovation is implied by the condition for hallucination identified by Kalai and Vempala, and, further, that it is an almost characterization of hallucination: hallucination implies innovation, and conversely, innovation implies hallucination with high probability. We also provide lower bounds on the hallucination rate based on the "innovation rate", and by relating innovation rate back to missing mass, we obtain new hallucination rate lower bounds based on missing mass that extend the results of Kalai and Vempala.
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Machine Learning

PATE-TabTransGAN: Differentially Private Synthetic Tabular Data Generation via Transformer-Based Student Discrimination

Generating high-fidelity synthetic tabular data under formal differential privacy guarantees remains an open challenge. Methods that provide strong theoretical protection typically sacrifice the modeling of inter-feature dependencies required for realistic synthesis, while architectures that excel at capturing complex column relationships offer only empirical privacy guarantees. We present PATE-TabTransGAN, a generative framework that integrates the Private Aggregation of Teacher Ensembles (PATE) mechanism with a Transformer-based student discriminator to jointly address both requirements, and employs a GNMax RDP accountant for numerically stable privacy accounting. An ensemble of Logistic Regression teachers trained on disjoint partitions supervise the student via noisy-aggregated labels, and a residual generator is optimized against this differentially private student, inheriting formal ({\epsilon}, {\delta})-DP guarantees by post-processing. PATE-TabTransGAN was compared with PATE-GAN, DP-GAN, and DP-CTGAN, considered state-of-the-art in differentially private tabular synthesis. Experiments conducted on four tabular benchmarks (Adult, Breast, Cardio, Cervical) confirmed the high quality of the proposed method: PATE-TabTransGAN attains the best or tied-best AUROC on all four datasets. On AUCPR it matches the strongest baseline on Cardio, leads on Cervical, and trails on Breast; on Adult, we demonstrate that AUCPR is highly sensitive to positive-class convention, and that the observed gap is consistent with a convention difference between evaluation pipelines rather than a synthesis deficit.
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Machine Learning

Latent Recurrent Transformer: Architecture Exploration, Training Strategies, and Scaling Behavior

We study Latent Recurrent Transformer (LRT), a lightweight augmentation of autoregressive transformers that reuses a high-level source-layer hidden state from the previous token as recurrent memory for the next token. Because this state is already computed during ordinary decoding, LRT introduces a cross-token, cross-layer latent pathway while preserving the standard attention mechanism, KV-cache interface, and one model forward per generated token. To pretrain this recurrence without sequentially unrolling the full sequence, we introduce interleaved parallel training: one full-sequence initialization forward constructs a shared buffer, followed by sequential refinement of disjoint position subsets with parallel computation within each subset. This provides every token with recurrent-memory-aware supervision at approximately 2x ideal token compute. Across 1.3B- and 2.1B-parameter nanochat-style backbones and a wide range of training budgets, LRT improves both BPB and CORE under matched effective compute. Additionally, LRT outperforms two-forward PonderLM-2 and matches a three-loop Transformer in BPB, while retaining one-forward-per-token decoding with 9% latency overhead over the standard Transformer.
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All authors Zeyi Huang, Xuehai He, LiLiang Ren, Yiping Wang, Baolin Peng, Hao Cheng, Shuohang Wang, Pengcheng He, Jianfeng Gao, Yong Jae Lee, Yelong Shen

Machine Learning

Pretrained Approximators for Low-Thrust Trajectory Cost and Reachability

Low-thrust trajectory design relies heavily on repeated evaluations of fuel consumption and transfer feasibility, which require expensive optimal control solutions. In this work, we show these quantities can be accurately approximated by machine learning surrogates, enabling fast and scalable evaluation across a wide range of scenarios. By increasing both dataset size and model capacity, we observe that low-thrust trajectory optimization follows a scaling law, with performance improving linearly with the logarithm of training data and network parameters, and no evidence of saturation within the explored regime. Guided by this observation, we construct a large-scale dataset using the proposed homotopy-ray strategy tailored to mission design requirements. A key is the introduction of a self-similar transformation, which allows generalization across semi-major axes, inclinations, and central bodies avoiding retraining. As a result, the same neural approximator can be applied to diverse orbital environments and mission classes. The proposed models accurately predict optimal fuel consumption and minimum transfer time for single- and multi-revolution transfers. Their performance and generalization are demonstrated on a public dataset, a multi-asteroid flyby problem from the Global Trajectory Optimization Competition, and an asteroid rendezvous mission design. The models and datasets are released as open-source to support the space community.
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All authors Zhong Zhang, Giacomo Acciarini, Dario Izzo, Hexi Baoyin, Francesco Topputo

Machine Learning · Cross-listed from cs.CY

Implementation of Big Data Analytics for Diabetes Management: Needs Assessment in the Rwanda Healthcare System

Diabetes is a chronic metabolic disease that can lead to serious health problems if not diagnosed and managed early. Big Data Analytics (BDA) and machine learning offer practical tools for analyzing large health datasets and supporting early detection and better treatment decisions. However, their use in routine clinical practice is still limited. This study examines the readiness of Rwanda's healthcare system to adopt big data analytics for diabetes management. As the country continues to expand its use of electronic medical records and health information systems, new opportunities arise for improving prediction, monitoring, and clinical decision-making. A five-day workshop involving 25 key stakeholders, including clinicians, data managers, policymakers, medical researchers, nutritionists, and technology providers, was conducted to assess preparedness and identify existing gaps. The findings highlight both the potential and the main challenges of BDA implementation. Based on these results, the paper proposes a practical BDA framework to support diabetes management strategies using explainable machine learning models.
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All authors Silas Majyambere, Tony Lindgren, Workneh Y. Ayele, Celestin Twizere

Machine Learning

Ratio-Variance Regularized Policy Optimization

Standard on-policy reinforcement learning relies on heuristic clipping to enforce trust regions, but this mechanism imposes a severe cost by indiscriminately truncating high-return yet high-divergence updates. We demonstrate that explicitly constraining the policy ratio variance provides a principled local approximation to trust-region constraints, eliminating the need for binary hard clipping. By acting as a distributional “soft brake”, this approach preserves critical gradient signals from novel discoveries while naturally down-weighting and enabling the reuse of stale, off-policy data. We introduce ${\bf R}^2{\bf VPO}$ (Ratio-Variance Regularized Policy Optimization), which implements this constraint via a primal-dual optimization framework. Extensive evaluations across $7$ LLM scales, spanning both fast and slow reasoning paradigms, and $10$ robotic control tasks demonstrate the generality of the proposed approach. R$^2$VPO achieves substantial performance gains on mathematical reasoning benchmarks, with particularly pronounced improvements on smaller models, while significantly improving sample efficiency. Furthermore, it consistently outperforms PPO baselines in continuous control domains, particularly in sparse-reward and dynamic environments. Together, these findings establish ratio-variance regularization as a principled foundation for stable and data-efficient policy optimization.
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All authors Yu Luo, Shuo Han, Yihan Hu, Lei Lv, Huaping Liu, Fuchun Sun, Jianye Hao, Dong Li