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Computer Science Machine Learning

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Friday 29 May

Machine Learning

Spatial Transcriptomics-Guided Alignment Enhances Molecular Profiling in Pathology Foundation Model

Fengtao Zhou, Yingxue Xu, Zhengyu Zhang et al. (+20 more)

Comprehensive molecular profiling is essential for modern precision oncology but remains hindered by prohibitive costs, specimen exhaustion, and protracted turnaround times. While pathology foundation models (PFMs) have demonstrated potential for inferring molecular phenotypes from routine hematoxylin and eosin (H&E) whole-slide images (WSIs), current architectures primarily rely on vision-centric self-supervised learning or vision-language alignment, lacking the spatially resolved molecular supervision required to connect subtle morphological features with underlying genomic alterations. Spatial transcriptomics (ST) emerges as a transformative technology that enables transcriptomic quantification within intact tissue sections, thereby preserving the precise spatial link between histology and molecular profiles. In this study, we present a Spatial Transcriptomics-guided Alignment framework for Molecular Profiling (STAMP), which endows PFMs with intrinsic molecular awareness. To support this paradigm, we curated HumanST-1k, a human ST dataset spanning diverse anatomical organs and sequencing platforms. This atlas yields 1.8 million pairs of H&E patches and corresponding transcriptomic profiles, providing a corpus that links histological structures with their molecular states. To mitigate the technical noise inherent to raw transcriptomics, STAMP applies a pathway-informed alignment strategy that aggregates transcriptomic data into biologically functional pathways, which are subsequently integrated into PFMs via parameter-efficient fine-tuning. This alignment enriches the representation space of PFMs and unlocks their capacity to resolve sub-visual molecular signatures. The clinical utility of these augmented representations was validated through a multi-tier evaluation framework.
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All authors Fengtao Zhou, Yingxue Xu, Zhengyu Zhang, Yihui Wang, Zhengrui Guo, Ling Liang, Jiabo Ma, Cheng Jin, Ziyi Liu, Huajun Zhou, Hongyi Wang, Du Cai, Chenglong Zhao, Xi Wang, Can Yang, Yu Wang, Wenbin Li, Feng Gao, Zhe Wang, Zhenhui Li, Xiuming Zhang, Li Liang, Hao Chen

Machine Learning · Cross-listed from q-bio.QM

DXA-Derived Skeletal Phenotypes and Hip Fracture Risk: A Backdoor-Adjusted Causal Analysis

Zixin Shi, Chen Zhao, Meiling Zhou et al. (+8 more)

Purpose: To compare dual-energy X-ray absorptiometry (DXA)-derived hip skeletal phenotypes in relation to hip fracture risk using prespecified confounder adjustment and to assess whether phenotypes ranked by their backdoor-adjusted average treatment effects (ATEs) improve risk stratification. Methods: We analyzed 21,098 UK Biobank participants with linked health records, hip DXA-derived skeletal measures, and prespecified covariates. Sixteen phenotypes spanning bone mineral content (BMC), bone mineral density (BMD), and T-score across hip-related regions were evaluated. Confounder selection was guided by a prespecified directed acyclic graph (DAG). Backdoor-adjusted ATEs were estimated on the absolute risk-difference scale per standard deviation (SD) increase. Effect heterogeneity was evaluated for total femur BMD, and downstream prediction was assessed using clinical variables combined with phenotypes ranked by ATE magnitude. Results: Among 21,098 participants, 115 had hip fractures. All 16 phenotypes showed negative backdoor-adjusted ATEs per SD increase. The largest ATEs were observed for total femur BMC and total femur BMD, each with a risk difference of -0.0047, corresponding to approximately 4.7 fewer hip fractures per 1,000 participants per SD higher phenotype value. Conditional effects of total femur BMD were stronger among older participants and those with lower BMI. In prediction, clinical variables plus the top 11 ATE-ranked phenotypes achieved higher AUC than FRAX with femoral neck BMD (0.842 vs. 0.709), with higher sensitivity (0.748 vs. 0.443) and similar specificity (0.793 vs. 0.777). Conclusion: DXA-derived hip skeletal phenotypes differed in their backdoor-adjusted ATEs. Phenotype-level causal evaluation may help identify informative DXA measures for risk stratification.
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All authors Zixin Shi, Chen Zhao, Meiling Zhou, Kevin A. Maupin, Joyce H. Keyak, Nancy E. Lane, Kuan-Jui Su, Hui Shen, Hong-Wen Deng, Kui Zhang, Weihua Zhou

Machine Learning · Cross-listed from q-bio.QM

TadA-Bench: A Million-Variant Benchmark for Future-Round Discovery Toward Agentic Protein Engineering

Jin Gao, Juntu Zhao, Zirui Zeng et al. (+5 more)

AI for scientific discovery is entering an agentic era, where protein-engineering systems are expected to prioritize future wet-lab experiments rather than merely fit static measurements. We introduce TadA-Bench, a million-variant wet-lab replay benchmark from 31 TadA directed-evolution rounds for future-round discovery toward agentic protein engineering. TadA-Bench preserves the campaign chronology and defines a fixed-data replay task: given earlier experimental rounds, models rank variants that appear only in later rounds. It provides aligned DNA, RNA, and protein views, and uses Seq2Graph, a graph-based label-unification pipeline, to reconcile noisy enrichment measurements into consistent cross-round activity labels. Random-split controls show strong interpolation, but future-round ranking and finite-budget candidate selection are much weaker. Controlled analyses suggest that evolutionary coverage is more informative than local data density, positioning TadA-Bench as a reproducible wet-lab replay substrate for future-round discovery toward agentic protein engineering; the data and code are released on Hugging Face and GitHub.
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All authors Jin Gao, Juntu Zhao, Zirui Zeng, Jiaqi Shen, Junhao Shi, Dukun Zhao, Yuming Lu, Dequan Wang

Machine Learning · Cross-listed from cs.NE

Oscillatory State-Space Models as Inductive Biases for Physics-Informed Neural PDE Solvers

Abhishek Chandra and Taniya Kapoor

Solving time-dependent partial differential equations (PDEs) is an important problem in computational science and engineering. Physics-informed neural networks (PINNs) learn PDE solutions from governing equations. However, accurately capturing temporal evolution remains challenging. Recent sequence-model-based approaches parameterize time evolution using general-purpose sequence models, which capture temporal dependencies but do not explicitly encode the structured dynamics of PDE solutions. In addition, their memory requirements can scale unfavorably with sequence length and resolution, limiting applicability in large-scale or high-dimensional settings. This work introduces a PINN approach that incorporates oscillatory state-space dynamics to represent the modal structure of PDE solutions. The proposed method leverages a linear-oscillator-based temporal evolution, together with a PDE-aware spectral basis in space. This design enables closed-form spatial differentiation and consistent enforcement of boundary conditions. The method is evaluated on forward, inverse, and high-dimensional PDE problems, including cases up to 100 spatial dimensions. The results show improved accuracy and reduced memory usage compared to recent sequence-model-based PINN approaches. Overall, this work highlights the benefits of incorporating structured dynamical priors into the temporal evolution of neural PDE solvers and suggests designing more physics-aligned and computationally efficient PINN architectures.
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Machine Learning

Grounded Decoding: Retrieval-Anchored Probability Fusion for Faithful RAG

Ibne Farabi Shihab, Fariya Afrin, Sanjeda Akter et al. (+1 more)

As retrieval-augmented generation (RAG) systems scale, it becomes increasingly challenging to ensure faithful grounding in external evidence. Large language models may still prioritize parametric knowledge over retrieved information when conflicts arise. We propose a novel training-free decoding framework, Grounded Decoding, designed to improve factual consistency in RAG without modifying model parameters. Unlike standard approaches that rely on a single conditional distribution, our method constructs two matched-prompt distributions at every generation step: (1) a full RAG distribution conditioned on the query, retrieved documents, and generated prefix, and (2) a retrieval-only distribution conditioned solely on retrieved evidence and the same prefix. The final next-token distribution is derived as the unique solution to a KL-barycenter objective over the probability simplex, yielding a normalized geometric fusion of the two distributions.This formulation naturally recovers standard RAG when the grounding weight is zero and smoothly shifts probability mass toward retrieved evidence as grounding strength increases. We further introduce a conflict-aware adaptive weighting scheme that dynamically adjusts grounding based on distributional disagreement and retriever confidence. Experiments on ALCE, Natural Questions, and FActScore demonstrate consistent improvements in factual accuracy and citation quality over standard RAG and competitive decoding-time baselines, while maintaining fluency. Our results indicate that probability-level fusion provides a strong and efficient alternative to logit-level intervention methods for faithful RAG decoding.
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All authors Ibne Farabi Shihab, Fariya Afrin, Sanjeda Akter, Anuj Sharma

Machine Learning

Variance-sensitive Thompson sampling for generalised linear bandits, revisited

Tom Perneczky, Marc Abeille and David Janz

We prove a variance-sensitive regret bound for Thompson sampling in stochastic generalised linear bandits. The argument assumes a warm-up, after which the regret is controlled through using the Gaussian Poincaré inequality. This bypasses the point at which previous optimism-based analyses break down. Removing the warm-up while retaining the same variance-sensitive scaling remains open, and appears nontrivial.
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Machine Learning

Finer Parameter Steps for Low-Rank PEFT: A Controlled Study with CP Tensor Adapters

Xinjue Wang, Xiuheng Wang, Yejun Zhang et al. (+3 more)

Low-rank adapters are usually compared by sweeping a small set of ranks, but the rank also fixes the resolution of the parameter budget. For a $2048{\times}2048$ OPT attention projection, increasing LoRA by one rank stores $4096$ trainable scalars, leaving large gaps between feasible low-budget adapter sizes. This paper asks whether a tensorized adapter with finer capacity increments changes the observed accuracy–budget trade-off. We instantiate this question with fixed-component canonical polyadic (CP) tensor adapters. Under a $32{\times}64{\times}32{\times}64$ tensorization, one normalized CP component stores $193$ trainable scalars per projection, about $21$ times smaller than one LoRA rank step. We compare CP adapters and LoRA on OPT-1.3B across SST-2, RTE, and BoolQ under matched target modules, training protocol, data caps, and seed schedules. CP trains stably and fills the gaps between LoRA ranks, but the effect is task-dependent: SST-2 reaches an early low-budget plateau, BoolQ benefits from additional CP components before saturating slightly below LoRA, and RTE remains LoRA-favored. Finer parameter steps are therefore useful for diagnosing PEFT budget sensitivity, but they do not by themselves guarantee a better accuracy–budget curve.
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All authors Xinjue Wang, Xiuheng Wang, Yejun Zhang, Sergiy A. Vorobyov, Esa Ollila, Zhi-Yong Wang

Machine Learning

Topology-Aware State Abstraction with Tangle Cores for Markov Decision Processes

Ibne Farabi Shihab, Sanjeda Akter and Anuj Sharma

State abstraction in reinforcement learning is usually formulated as a partition of states based on reward and transition similarity. This excludes a common structural pattern in navigation, graph, and hierarchical decision problems: interface states such as doors, hubs, and bottlenecks naturally participate in more than one region. We introduce tangle-core abstraction, an overlapping state-abstraction framework based on graph tangles of empirical transition graphs. The method constructs abstract states from consistently oriented low-order separations and represents shared interfaces through a membership kernel rather than a hard partition. We give value-preservation guarantees for the induced overlapping abstract MDP under an explicit action-consistency condition, identify an interior-homogeneity/boundary-leakage error decomposition, and prove a quantitative interface-overlap result showing when hard partitions incur an avoidable boundary error. Empirically, tangle-core abstractions achieve favorable compression–return tradeoffs against reward-aware, learned, topological-map, and graph-partitioning baselines across bottlenecked tabular domains, procedurally generated mazes, and MiniGrid representations. We also identify a clear failure regime in which transition topology is uninformative, where tangles predictably offer little benefit. These results position graph tangles as an effective topology-aware abstraction prior for decision problems with shared interface structure.
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Machine Learning

Canonicalized Stable-List Replay for Private Federated Continual Learning over Language-Model Embeddings

Ibne Farabi Shihab, Abu Sa-Adat Mohamed Moon-Im Al Ahsan and Anuj Sharma

Federated continual learning (FCL) lets distributed clients adapt language-model heads to evolving NLP tasks without sharing raw text. Under user-level differential privacy (DP), replay-based continual learning faces a structural obstacle: clients can release only small noisy lists of candidate replay summaries, and those lists are unordered across clients. We introduce Canonicalized Stable-List Replay (CSLR), where clients privately produce candidate replay distributions over a shared sentence-embedding space and the server aligns them using signatures induced by public anchor sentences. The anchors provide identifiability for aggregation rather than additional replay data. We prove that, under an observable anchor-signature margin, $O(\log(N/\eta)/p)$ anchors distinguish $N$ candidate list elements with probability at least $1-\eta$, and we give a scoped anchorless non-identifiability result for unordered-label oracle models. Across five seeds on continual classification, NER, and dialogue benchmarks, CSLR improves the final average task metric by 3.9–5.6 points over the strongest non-CSLR DP baseline at $\eps=4$ under the reported replay-release budget, while also outperforming Hungarian and optimal-transport matchers. The formal privacy guarantee covers replay release; end-to-end private training additionally requires composition with a private optimizer for task-head updates.
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Machine Learning · Cross-listed from cs.IR

UniPinRec: Unifying Generative Retrieval and Ranking at Pinterest Scale

Hanyu Li, Yi-Ping Hsu, Aditya Mantha et al. (+17 more)

Modern recommendation systems predominantly train retrieval and ranking as separate models despite both increasingly relying on large transformers encoding the same user behavior data, duplicating parameters, compute, and serving cost. Prior work unifies the model architecture but not the full pipeline: input formats, training procedures, and serving stacks remain fragmented across stages. We present UniPinRec, which achieves full-stack unification of retrieval and ranking at Pinterest: one input format, one model, one training stage, deployed within existing serving infrastructure. A shared transformer encodes the user action sequence into candidate-independent representations that branch into retrieval (ANN dot-product) and ranking (cross-attention) via task-specific heads. Three ideas make this work: (1) Masked Action Modeling (MAM) eliminates interleaving, enabling weight sharing without doubling context length; (2) Blended training examples pair action sequences with feedview impression slates to satisfy both objectives jointly; (3) Cross-stage KV cache sharing reuses user-history computation from retrieval for ranking, reducing total FLOPs versus serving two independent models. Deployed in the Pinterest core surfaces, UniPinRec delivers approximately +1% online engagement lift while cutting end-to-end serving latency by 11.1% and lifting QPS by 63.6%. To our knowledge, this is the first full-stack unification of retrieval and ranking, covering inputs, model, training and serving, deployed in a production recommendation system.
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All authors Hanyu Li, Yi-Ping Hsu, Aditya Mantha, Prabhat Agarwal, Laksh Bhasin, Jialu Wang, Hongtao Lin, Bella Huang, Yaxin Li, Xinyi Li, Chuxi Wang, Kousik Rajesh, Hooshmand Shokri Razaghi, Shunyao Li, Zongyue Qin, Jaewon Yang, James Li, Dhruvil Deven Badani, Jiajing Xu, Charles Rosenberg

Machine Learning · Cross-listed from stat.ML

Parameter-Free and Group Conditional Online Conformal Prediction

Beepul Bharti, Ambar Pal, Jacopo Teneggi et al. (+1 more)

Uncertainty quantification (UQ) is critical for the deployment of machine learning predictors in real-world scenarios where the data distribution may shift over time (i.e., data may not be exchangeable). Online conformal prediction (OCP) methods address this issue at the expense of either (i) group-wise error control or (ii) learning-rate independent implementation. Group-conditional coverage is essential for fairness across different collections of data points and for providing finer UQ guarantees. Parameter-free optimization is crucial for robustness to adversarial and unknown data shifts. We propose a parameter-free algorithm for group-conditional OCP and demonstrate that it achieves the best group-conditional coverage guarantees. We evaluate our algorithm on synthetic and real-world data, demonstrating that our method not only improves the reliability of existing parameter-free OCP methods but also provides prediction intervals that are comparable in size to well-tuned group-conditional approaches. By unifying group-conditional coverage with parameter-free online algorithms, our work lays a foundation for fair and robust uncertainty quantification in shifting environments.
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All authors Beepul Bharti, Ambar Pal, Jacopo Teneggi, Jeremias Sulam

Machine Learning

Auditing Near-Optimal Policies Can Be Exponentially Hard: Conditional Query Lower Bounds via Occupancy Rashomon Capacity

Ibne Farabi Shihab, Sanjeda Akter and Anuj Sharma

When many reinforcement-learning policies achieve near-optimal return, a post-hoc auditor may have to distinguish among many behaviorally distinct but return-equivalent policies. We formalize this phenomenon through an occupancy-measure analogue of Rashomon capacity: the metric entropy of the near-optimal occupancy region, computed relative to an audited deployment class. Because occupancy measures identify behavior only up to occupancy equivalence, we formulate auditing at the occupancy-class level and distinguish exact local-query oracles from noisy sample-query oracles. Our main exact-query result is conditional: if the audited class contains a $2/H$-separated near-optimal packing whose local signatures are $b$-sparse, then exact local-query auditing requires $\Omega(M/b)$ queries; when the packing realizes deployment-class capacity and $b=O(1)$, this becomes $\Omega(2^{\Hopt^\cF(\eps)})$. We give a finite discounted hidden-branch MDP attaining this bound and show the exact Bayes success law. For noisy hidden-trigger testing, we prove a mixture lower bound of order $M/\beta$, where $\beta$ is the per-sample KL signal, yielding $\Omega(2^{\Hopt^\cF(\eps)}/(\rho^2\Delta^2))$ for capacity-order packings with $\beta=O(\rho^2\Delta^2)$. We also provide a static target-recognition information lower bound, a transcript-compatible oracle-cover verification upper bound, and a canonical occupancy regularizer whose regularized audited capacity collapses when a trusted reference occupancy is available. Controlled benchmarks distinguish positive sparse-signature instances from high-capacity negative controls where exact auditing is easy, and map the noisy-trigger law to post-processed continuous-control and visual-RL auditing regimes.
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Machine Learning · Cross-listed from stat.ML

Riemannian Stochastic Optimization for Sufficient Dimension Reduction

Thibault Pautrel and François Portier

Sufficient dimension reduction (SDR) makes high-dimensional regression tractable by projecting the covariates onto a low-dimensional subspace that preserves the conditional mean of the response. Existing gradient-based estimators either operate in the ambient space and suffer from the curse of dimensionality, or localize in the reduced space at a per-outer-iteration cost at least quadratic in the sample size. We show that minimizers of the population Minimum Average Variance Estimation (MAVE) risk approximate the same Grassmannian target as the Outer Product of Gradients (OPG), and recast the empirical criterion as a smooth maximization on the Stiefel manifold with closed-form Riemannian gradient. The resulting algorithm, SMAVE, combines sparse projected-space nearest-neighbor localization with Riemannian stochastic gradient ascent. A simplified version comes with almost-sure convergence and a non-asymptotic rate matching the standard non-convex stochastic first-order scaling. Empirically, SMAVE matches or improves on RMAVE's synthetic subspace recovery at moderate-to-high ambient dimension, and on four real datasets it uniformly improves over OPG and is competitive with or outperforms RMAVE at orders of magnitude lower runtime.
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Machine Learning · Cross-listed from cs.CV

Rethinking Amortized Neural Representations for High-Resolution Terrain Elevation Data

Haoan Feng, Xin Xu and Leila De Floriani

Implicit neural representations (INRs) model a signal as a continuous coordinate-to-value function. For terrain elevation data, this supports analytic derivatives, arbitrary-resolution decoding, and a smooth surface model of the underlying heightfield. However, fitting and storing a separate INR for every tile does not scale to large terrain datasets. Amortized neural representations reduce this cost with a shared network: a new tile is mapped to a compact per-tile payload, and a shared decoder reconstructs the heightfield from it. Most such methods are hypernetworks that predict the payload in a single forward pass, while others recover it through a short per-tile optimization. These methods were developed primarily for natural images, and their suitability for terrain heightfields remains unclear. We introduce a controlled benchmark on a 1 m/pixel terrain dataset and evaluate three representative methods under a unified protocol. Observing a clear cross-domain gap, we propose HUVR+SIREN, a hypernetwork that adapts the strongest benchmarked method (HUVR) by replacing its coordinate decoder with a smooth, analytically differentiable one. It attains the best height and derivative fidelity on the benchmark with no additional per-tile storage and lower decode cost, and tolerates aggressive post-training quantization with negligible quality loss, giving a compact terrain neural format. Ablations and diagnostics further identify which design choices transfer to terrain and show that the per-tile bottleneck is already near its useful limit, leaving the remaining gap in the shared hypernetwork's architectural design.
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Machine Learning · Cross-listed from physics.comp-ph

Data-Driven Spectral Prediction for Accelerating Large-Scale Electronic Structure Calculations

Abhiram Badrinarayanan, Davor Davidovic, Edoardo Di Napoli et al. (+4 more)

Simulating large molecular systems comprising thousands of atoms requires highly scalable methodologies. While modern Density Functional Theory (DFT) codes exhibit linear scaling, solving the associated large, sparse generalized eigenproblems remains a critical computational bottleneck on exascale architectures. In the context of the LimitX project, we propose a data-driven framework to accelerate these calculations. By shifting the machine learning target from discrete eigenvalues to the coefficients of an interpolating Chebyshev polynomial, and by comparing both all-atom and fragment-based structural representations, we successfully overcome the dimensionality constraints of large-scale spectral prediction. We investigate three machine learning models (Kernel Ridge Regression, Graph Neural Networks, and Random Forests) trained on a novel 2 TB dataset of protein dimers. The predicted spectra provide initial guesses that effectively bypass early Self-Consistent Field (SCF) iterations in BigDFT. Ultimately, these spectral predictors will be deployed to dynamically optimize upcoming rational filter-based eigensolvers, such as FrASE, which is currently in initial development.
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All authors Abhiram Badrinarayanan, Davor Davidovic, Edoardo Di Napoli, Jurica Novak, Luigi Genovese, Gustavo Ramirez-Hidalgo, Xinzhe Wu

Machine Learning

Dynamic Proxy-Mixing: Transferring Replay Controllers from Small to Large Models for Continual Instruction Tuning

Ibne Farabi Shihab, Fariya Afrin and Anuj Sharma

Continual instruction tuning updates a language model through a sequence of new domains, yet each update can progressively erode previously learned capabilities and alignment behavior. Replay is the standard mitigation, but fixed replay ratios are inherently limited because the optimal mixture varies with the current domain, the training stage, and the evolving vulnerability of prior behaviors. We propose PROX-YMIX, a framework that learns a dynamic replay controller on a small proxy model and transfers the frozen controller to a larger target. The controller never observes future tasks and constructs its state from normalized validation losses and their temporal dynamics, producing a masked mixture over the current task and accessible replay buffers. Our core empirical hypothesis is forgetting mirroring: task vulnerability rankings remain largely consistent across model scales even when absolute loss magnitudes differ. We validate this assumption empirically before transferring controllers across scales. On LLaMA-3-8B across five continual instruction tuning sequences, PROXYMIX improves average accuracy by 3.4 points, reduces final forgetting by 3.5 points, and raises safety score by 5.8 points over the strongest non-oracle baseline, at roughly 50x lower policy learning cost than Oracle Target RL. The framework is leakage free and architecture independent at the interface level, and we also identify settings where the proxy assumption breaks down, highlighting limitations for robust deployment.
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Machine Learning

Multi-Objective Reference-Aligned Machine Unlearning

Rasa Khosrowshahli, Stephen Asobiela, Beatrice Ombuki-Berman et al. (+1 more)

Machine unlearning aims to remove the influence of specific training samples while preserving the model's utility. Existing single-objective approaches, such as gradient ascent or random relabeling, often induce catastrophic forgetting due to conflicting optimization dynamics and unbounded forgetting objectives that cause the model to drift from its pre-trained knowledge. We propose Reference-Aligned UnLearning (RAUL), a multi-objective framework that jointly optimizes forgetting and retention by replacing unbounded loss maximization with a bounded KL alignment of predictions on forgotten samples toward a reference distribution representing unseen data, instantiated either as a uniform distribution or an empirical distribution from a held-out reference set, which constrains the forgetting objective and reduces gradient conflict with retention. The resulting multi-objective optimization (MOO) problem is solved via Jacobian descent, which aggregates multiple gradients into a direction that does not conflict. Our results demonstrate that RAUL achieves the closest gap compared to full retraining.
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All authors Rasa Khosrowshahli, Stephen Asobiela, Beatrice Ombuki-Berman, Shahryar Rahnamayan

Machine Learning

PR2: Predictive Routing Replay for MoE-Based LLM Reinforcement Learning

Daize Dong, Junlin Chen, Haolong Jia et al. (+9 more)

Mixture of Experts (MoE) Large Language Models (LLMs) achieve strong performance at scale. However, reinforcement learning (RL) on MoE-based LLMs often suffers from training instability. A root cause is router drift, i.e., expert activations can change drastically across model updates and differ between disaggregated rollout and training phases, causing large rollout–training mismatch and unstable importance sampling weights in PPO-style RL algorithms. Routing replay mitigates this issue by freezing the replay route within each reasoning trajectory, but it ignores how the router evolves under off-policy updates and thus causes router staleness. To address this limitation, we propose Predictive Routing Replay (PR2), which augments each router with a lightweight evolution predictor that learns to anticipate short-horizon router evolution. During the rollout phase, we use the predictive routing distribution to apply top-$k$ routing, enabling gradients to reach experts that are likely to become active after updates. During the training phase, we replay the resulting predicted route to retain consistency for stable importance estimation. Theoretical analysis and experiments support that PR2 reduces routing-induced mismatch, improves RL stability, and yields stronger performance across various reasoning benchmarks.
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All authors Daize Dong, Junlin Chen, Haolong Jia, Jiang Liu, Jiawei Wu, Huanwei Di, Jialian Wu, Zhengzhong Liu, Zicheng Liu, Emad Barsoum, Dimitris N. Metaxas, Hongyi Wang

Machine Learning

Detector-Evasive LLM Paraphrasing via Constrained Policy Optimization

Mingyi Wang, Zhuoer Shen, Yuheng Bu et al. (+1 more)

AI-text detectors are vulnerable to paraphrasing and detector-guided paraphrasing attacks, but existing detector-evasion methods often lack precise control over semantic preservation. In particular, optimizing directly for detector evasion can degrade fine-grained semantics, whereas scalarized reward designs provide only indirect, weight-sensitive control over the evasion-semantics trade-off. We address this limitation by formulating detector-evasive LLM paraphrasing as a Constrained Markov Decision Process, where detector evasion is the primary objective and semantic preservation is enforced as an explicit constraint. We propose Detector Evasion Policy Optimization (DEPO), a Lagrangian primal-dual reinforcement learning algorithm with a novel GRPO-style group-based policy update. DEPO adaptively balances semantic preservation and detector evasion during training, enabling the policy to improve attack success within a prescribed semantic-preservation region. Experiments on MAGE, M4, RAID, and peer-review datasets, evaluated against MAGE, RoBERTa, RADAR, Binoculars, and Fast-DetectGPT detectors, show that DEPO achieves strong detector evasion while precisely satisfying the semantic preservation constraint. DEPO also exhibits cross-domain, cross-detector, and prompt-level robustness.
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All authors Mingyi Wang, Zhuoer Shen, Yuheng Bu, Shaofeng Zou

Machine Learning · Cross-listed from cs.AI

VESTA: Visual Exploration with Statistical Tool Agents

William Rudman, Abhishek Divekar, Kanishk Jain et al. (+6 more)

Fitting quantitative models to data is a central step in scientific workflows, yet it remains one of the least automated. Recent agent-based systems leverage language and vision-language models (VLMs) to iteratively propose and refine statistical models, but these systems struggle on more challenging modeling tasks. To address these limitations, we introduce VESTA: Visual Exploration with Statistical Tool Agents, a framework that equips VLMs with a dynamically growing exploration toolkit to guide model refinement through data transformations, hypothesis-driven visualizations, and robust statistical tests. Unlike prior systems that rely on iterative critique alone, VESTA actively explores data before and during refinement by selecting or creating diagnostic tools, which accumulate in the model's context and can be reused later. We evaluate VESTA against established baselines in three toolkit configurations: no tools, static expert-written tools, and dynamic model-written tools. To support this evaluation, we introduce DAWN (Dataset for Automated Workflows and Numerical Modeling), a benchmark targeting distribution fitting and time series modeling with varying difficulty tiers, and culminating in real-world astronomy tasks including modeling initial mass functions and gravitational-wave chirp signals. We find that VESTA's dynamic tool creation outperforms prior agentic pipelines, with the largest gains on complex and domain-specific tasks. We further show that dynamically generated tools are substantially more sophisticated than those produced by existing visual tool-creation systems, covering more diagnostic categories per function and strongly preferring visual outputs that the VLM critic can reason over directly.
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All authors William Rudman, Abhishek Divekar, Kanishk Jain, Sebastian Joseph, Stella S. R. Offner, Matthew Lease, Kyle Mahowald, Greg Durrett, Junyi Jessy Li

Machine Learning · Cross-listed from cs.RO

Behavior Cloning of MPC for 3-DOF Robotic Manipulators

Theo Guegan and Dexter Wen Jie Teo

While Model Predictive Control (MPC) provides strong stability and robustness, it imposes a significant computational burden on real-time systems. This paper investigates the application of Behavior Cloning to approximate MPC policies for the real-time control of a 3-degree-of-freedom robotic manipulator. We present a baseline controller combining Inverse Kinematics with MPC and evaluate neural network architectures, ranging from classical regression algorithms to deep learning models including Deep MLPs and RNNs, to derive computationally efficient surrogate policies. We analyze generalization capabilities, stability considerations, and the trade-offs inherent in different architectural choices. Our empirical study employs both online and offline evaluations to assess performance regarding accuracy, computational efficiency, and fidelity to the original MPC policy. Our results demonstrate that Behavior Cloning can effectively reduce the computational burden of MPC policies for 3-DOF robotic manipulators, achieving a 3x reduction in inference latency with a 84.98% success rate under relaxed tolerances. Notably, we find that static architectures outperform temporal variants, confirming the sufficiency of instantaneous state observations for this task. However, we observe a precision gap under strict tolerances, which suggest that while Behavior Cloning captures the global optimal trajectory, further research is needed to minimize terminal steady-state error.
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Machine Learning

CRMA: A Spectrally-Bounded Backbone for Modular Continual Fine-Tuning of LLMs

Kiran Nayudu, Aswini Nutakki, Sai Vinay Naidu et al. (+1 more)

Sequential fine-tuning of large language models forces a choice: let the shared substrate keep learning and accept catastrophic forgetting, or freeze it after task one and foreclose cross-task refinement. Per-task adapter methods (LoRAHub, AdapterFusion, PackNet, Progressive Networks) take the second path. We introduce CRMA (Constrained Residual Mixing Adapter), a residual adapter whose internal mixing matrix M is doubly-stochastic at every forward pass via Sinkhorn normalization, so by Birkhoff's theorem ||M||_2 <= 1 holds by construction – a structural bound, not a penalty. CRMA's spectrally bounded backbone provides a continuously trained shared substrate that earlier modular methods could not, while preserving their forgetting guarantees. On Mistral-7B across 5 sequential domains and 3 seeds, modular per-task LoRA on a CRMA backbone reduces loss-relative drift from +42.96% +/- 5.5 (naive sequential fine-tuning) to -0.17% +/- 0.17, with disjoint per-seed ranges, and improves prior-task holdout loss by 1.99% +/- 0.54 over a matched frozen-substrate baseline. Three independent experimental setups (Mistral-7B 4-domain controlled ablation, TinyLlama 3-domain contamination-controlled replication, Mistral-7B cross-domain probes at 7B) all show positive backward transfer – without replay buffers, without growing per-task memory, and without distillation. An inference-time ablation on Gemma-2-9B confirms CRMA mediates access to sequentially trained knowledge: 98/100 vs. 38/100 on the same weights and same questions with only CRMA injection toggled. 867 logged training steps verify ||M||_2 = 1.0 within float32 precision (max deviation 1.2 x 10^-7). The forgetting-prevention effect holds across 1.1B-9.2B parameters and four architecture families.
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All authors Kiran Nayudu, Aswini Nutakki, Sai Vinay Naidu, Ashwin Shanmugasundaram

Machine Learning · Cross-listed from cs.AI

The Deterministic Horizon: When Extended Reasoning Fails and Tool Delegation Becomes Necessary

Dongxin Guo, Jikun Wu and Siu Ming Yiu

Extended chain-of-thought reasoning can degrade performance on deterministic state-tracking tasks, not solely because of preference biases but, on the evidence we present, because of information-theoretic limits in the capacity of decoder-only attention. We present: (1) an Attention Bottleneck analysis providing evidence that total state-tracking capacity in bits is bounded in terms of head count, head dimension, and context length under stated modeling assumptions, and that total capacity is not the binding constraint; (2) a context-dependent error model with a depth-dependent quadratic term in the error exponent; (3) the State-Space Jaccard metric measuring state drift; and (4) a Deterministic Horizon $d^* \in [19, 31]$ (at $\alpha = 0.5$) marking the depth at which unaided accuracy crosses 50%. Across twelve models and eight task domains (including SWE-Bench, WebArena, and SQL-Multi), tool-integrated reasoning reaches 76-94% accuracy versus 17-42% for neural chain-of-thought on PermutationProbe. Fine-tuning on optimal-length traces yields $<$3 percentage-point improvement, supporting an architectural ceiling.
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Machine Learning

How Much Orthogonalization Does Muon Need?

Hua Huang

Muon optimizers improve neural-network training by replacing ill-conditioned momentum updates with approximately semi-orthogonal updates. This motivates a practical question: how much orthogonalization does Muon actually require? We study this question using a relaxed cubic Newton–Schulz schedule derived directly for Muon's low precision singular value band. The resulting five-step cubic construction uses ten dominant matrix multiplications, compared with fifteen for five quintic Newton–Schulz iterations. The cubic schedule is not intended as a more accurate polar solver; instead, it is a principled low-cost variant that lets us probe the relation between polar accuracy, spectral shaping, and training quality. Across synthetic diagnostics, NanoGPT ablations, and training experiments on hybrid MoE/Mamba models, we find that training quality is not governed monotonically by polar-decomposition accuracy: truncated Polar Express, Muon-Jordan, cubic Newton–Schulz, and an explicit FP32 SVD polar factor can reach nearly indistinguishable final loss on GPT-2 Small, and cubic5 matches the Muon-Jordan quintic update within about $10^{-3}$ validation loss on hybrid MoE/Mamba models with one billion to four billion parameters. These results support cubic5 as a practical low-cost Muon orthogonalization variant, with empirical evidence of training-quality parity in the settings tested.
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Machine Learning · Cross-listed from cs.CY

Quantifying the Salience of Geo-Cultural Values for Pluralistic Safety Alignment

Arkadiy Saakyan, Charvi Rastogi and Lora Aroyo

Safe global deployment of AI models requires alignment with human values that vary across cultures. Yet rater pools in safety evaluation datasets remain largely geographically homogeneous, failing to capture geo-cultural differences. Further, it remains unclear whether such differences persist after controlling for demographics such as age, gender, and ethnicity. Through a meta-analysis of safety datasets, we find that most do not report geo-cultural information, and those that do lack a unified methodology to jointly analyze geo-cultural and demographic correlates. Using the Inglehart-Welzel dimensions of cross-cultural variation, we demonstrate via multilevel modeling that cultural zone membership explains variance in safety ratings beyond standard demographics (p<0.05 across 6 datasets). Moreover, our analysis indicates that roughly 10% of items in the datasets we examined are culturally sensitive: likely to be misclassified as safe without adequate cultural representation. We evaluate LLMs as both rater surrogates and triage tools, finding that current LLMs do not reliably stand in for raters, though they can help prioritize culturally sensitive items for human annotation. Our findings motivate more culturally pluralistic safety evaluation and offer practical takeaways to support it.
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Machine Learning

Reinforcement Learning with Pairwise Preferences in Long-Term Decision Problems

Jonathan Colaço Carr, Prakash Panangaden, Doina Precup et al. (+1 more)

Reinforcement learning with scalar rewards is widely used for aligning machine-learning systems with user preferences. But, pairwise preferences are often more natural for users to specify than scalar rewards, and they express certain goals that scalar rewards cannot. Methods for reinforcement learning with pairwise preferences have thus received growing interest. Unfortunately, these methods are inefficient in problems with long time horizons, and they lack guarantees on the performance of Markov policies relative to history-dependent policies, which bridge the theory and practice of reinforcement learning. We address these limitations in a new problem setting for reinforcement learning with pairwise preferences called the Markov decision contest. In this setting, we prove that stationary Markov policies perform just as well as history-dependent policies; that the problem of recovering an optimal policy exactly is in P; and that a simple iterative algorithm converges to an optimal policy at a sublinear rate. Lastly, we implement a deep-learning variant of our iterative algorithm and demonstrate its efficiency in long-term decision problems that require function approximation.
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All authors Jonathan Colaço Carr, Prakash Panangaden, Doina Precup, Benjamin Van Roy

Machine Learning

GLENS: Global Search via Learning from Solver Iterates with Diffusion Models

Anjian Li, Bartolomeo Stellato and Ryne Beeson

We consider the problem of generating a large collection of initial guesses for local minima of multimodal non-convex continuous optimization problems. The goal is for these initial guesses to be high-quality (i.e., a numerical solver converges quickly) and diverse (i.e., represent many different local minima). Identifying multiple locally optimal solutions enables flexible downstream decision-making, but typically requires expensive global search. Existing data-driven methods predict initial guesses using only the final converged optima from offline solver runs, which discards information about the local neighborhoods of solutions and limits the available training data. We propose GLENS (Global Search via Learning from Solver Iterates), a data-efficient global search method that leverages intermediate solver iterates as free data augmentation. GLENS consists of two components: a neighborhood structure model that uses diffusion models to learn the local geometry around optima conditioned on problem parameters, and a solver behavior model that learns refinement directions to further guide samples towards nearby optima during diffusion sampling. Experiments on modified non-convex benchmark problems and a two-robot obstacle-avoidance navigation problem show that GLENS generates high-quality initial guesses while preserving the multimodal distribution of diverse local optima. The resulting initial guesses lead to faster solver convergence across different problem settings and solvers. We also analyze how key hyperparameter choices affect the performance.
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Machine Learning

Drift Q-Learning

Anas Houssaini, Mohamad H. Danesh, Amin Abyaneh et al. (+3 more)

Offline reinforcement learning requires improving a policy from fixed data while avoiding out-of-distribution actions with unreliable value estimates. Diffusion and flow policies handle this trade-off by modeling the behavior distribution to regularize the RL objective, but they require iterative denoising, solver integrations, and in more efficient variants, distillation or other approximations at inference. We propose DriftQL, which combines a drift-based behavioral regularizer with critic-driven policy improvement. The value signal biases the policy toward high-value regions of the data support, while attraction and repulsion together keep generated actions near the data and prevent collapse onto a single mode. DriftQL is implemented as a single network with a unified training objective and generates actions in a single forward pass. On D4RL and OGBench, DriftQL consistently outperforms diffusion and flow methods, advancing the state of the art. Under degraded data quality, where the baselines visibly struggle, DriftQL remains close to its clean-data performance, positioning it as a promising alternative to diffusion and flow-based methods while maintaining the simplicity and efficiency of deterministic approaches. Project page: https://driftql.github.io/
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All authors Anas Houssaini, Mohamad H. Danesh, Amin Abyaneh, Scott Fujimoto, Hsiu-Chin Lin, David Meger

Machine Learning

(HB-ARFM) History-Bootstrapped Flow Matching for Inverse Boiling Reconstruction

Xianwei Zou, Sheikh Md Shakeel Hassan, Arthur Feeney et al. (+1 more)

Reconstructing spatiotemporal fields from partial observations is fundamental to scientific inference, from inferring atmospheric states from satellite data to recovering fluid states from imaging. When observations are incomplete, the inverse problem is fundamentally ill-posed: even when the underlying PDE dynamics are Markovian in the full state, partial observation operators induce a non-Markovian posterior that cannot be resolved from a single timestep. We propose a history-bootstrapped autoregressive flow matching (HB-ARFM) for spatiotemporal inverse reconstruction under partial observability. Observation history bootstraps the initial reconstruction via conditional flow matching, reducing ambiguities. The same conditional transport model is then applied autoregressively, conditioning on both new observations and past predictions to propagate the reconstruction forward in time. We evaluate the method on boiling dynamics reconstruction, recovering full velocity and temperature fields from interface geometry and motion. Across two inverse tasks with varying observation sparsity, HB-ARFM produces physically and temporally valid reconstructions where other models fail.
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All authors Xianwei Zou, Sheikh Md Shakeel Hassan, Arthur Feeney, Aparna Chandramowlishwaran

Machine Learning

Longitudinal Multimodal Sensing of Physical Activity and Well-Being in Older Adults

Flavio Di Martino, Mattia G. Campana, Marcello Magno et al. (+2 more)

Wearable and mobile sensing technologies enable continuous monitoring of human behavior and health in real-world settings. However, predictive modeling in longitudinal multimodal data remains challenging, particularly when targeting complex or clinically derived outcomes. In this work, we present a longitudinal multimodal study of 66 older adults conducted in real-world conditions and combining wearable sensing, behavioral monitoring, and clinical assessments. This setting provides a rare opportunity to study an underrepresented population in long-term, into-the-wild conditions. Building on this dataset, we investigate how the alignment between sensed signals and target variables affects predictive performance across health-related tasks. We design a unified evaluation framework spanning tasks with increasing levels of observability, including Activity Levels prediction, Sleep Duration estimation, and Sleep Apnea Severity classification. Our results reveal a clear gradient of predictability: highly observable behavioral targets achieve robust performance (macro-F1 65%), while more abstract outcomes remain challenging despite consistent improvements over baseline models. Moreover, through explainability analysis, we show that historical features consistently emerge as the most informative predictors, highlighting the central role of longitudinal information.
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All authors Flavio Di Martino, Mattia G. Campana, Marcello Magno, Lorenza Pratali, Franca Delmastro