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Computer Science Machine Learning

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Monday 11 May

Machine Learning

GRAFT-ATHENA: Self-Improving Agentic Teams for Autonomous Discovery and Evolutionary Numerical Algorithms

Juan Diego Toscano, Zhaojie Chai and George Em Karniadakis

Language-model agents plan, execute, and evaluate scientific workflows. However, the problem–method relationships guiding their choices remain implicit, so plausible outputs can violate the assumptions of the scientific problem. We introduce Graph Reduction to Adaptive Factored Trees (GRAFT), which makes this problem-to-method map explicit as an expandable probabilistic structure of admissible problems, methods, and dependencies. Because this structure follows scientific semantics, knowledge from documentation, papers, and domain experts can be encoded, while factorization keeps the structure tractable. Semantic fingerprints of encoded problems measure their similarity, so expertise and experience guide related problems. GRAFT-guided workflows exceeded published expert baselines in physics-informed learning, recovered blood-rheology trends, predicted Apollo Command Module hypersonic loading within 1.8% of experiment, and established machine-checked error bounds for regularized brain-flow reconstruction and a spectral physics-informed architecture. The representation retains evaluated outcomes and incorporates new methods, allowing scientific knowledge and experience to accumulate.
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Machine Learning · Cross-listed from cs.CV

LatentHDR: Decoupling Exposure from Diffusion via Conditional Latent-to-Latent Mapping for Text/Image-to-Panoramic HDR

Pedram Fekri, WenChen Li, William Chen et al. (+1 more)

High Dynamic Range (HDR) generation remains challenging for generative models, which are largely limited to low dynamic range outputs. Recent diffusionbased approaches approximate HDR by generating multiple exposure-conditioned samples, incurring high computational cost and structural inconsistencies across exposures. We propose LatentHDR, a framework that decouples scene generation from exposure modeling in latent space. A pretrained diffusion backbone produces a single coherent scene representation, while a lightweight conditional latent to-latent head deterministically maps it to exposure-specific representations. This enables the generation of a dense, structurally consistent exposure stack in a single pass. This design eliminates multi-pass diffusion, ensures cross-exposure alignment, and enables scalable HDR synthesis. LatentHDR supports both textand image-conditioned HDR generation for perspective and panoramic scenes. Experiments on synthetic data and the SI-HDR benchmark show that LatentHDR achieves state-of-the-art dynamic range with competitive perceptual quality, while reducing computation by an order of magnitude. Our results demonstrate that high-quality HDR generation can be achieved through structured latent modeling, challenging the need for stochastic multi-exposure generation.
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All authors Pedram Fekri, WenChen Li, William Chen, Peter Altamirano

Machine Learning · Cross-listed from cs.DC

ShardTensor: Domain Parallelism for Scientific Machine Learning

Corey Adams, Peter Harrington, Akshay Subramaniam et al. (+4 more)

Scientific Machine Learning (SciML) faces unique challenges for extreme-resolution data, with mitigations that often fail to scale or degrade the accuracy of trained models. While some specialized methods have achieved remarkable results in training models or performing inference on massive spatial datasets with bespoke techniques, there is no generalized framework for parallelization over input data below batch size one per device. In this work we introduce ShardTensor: a novel paradigm of domain parallelism that enables flexible scaling of input data to arbitrary sizes. By decoupling the spatial dimensionality of input data from hardware constraints, ShardTensor enables scientific machine learning workloads to reach new levels of high fidelity training and inference. We demonstrate both strong and weak scaling of workloads during training and inference, showing improved latency with strong scaling and demonstrating the capacity to process higher data sizes with weak scaling. Additionally, we demonstrate multiple dimensions of parallelization, removing barriers to SciML on extreme-scale inputs.
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All authors Corey Adams, Peter Harrington, Akshay Subramaniam, Mohammad Shoaib Abbas, Jaideep Pathak, Mike Pritchard, Sanjay Choudhry

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

Deploying Self-Supervised Learning for Real Seismic Data Denoising

Giovanny A. M. Arboleda, Claudio D. T. de Souza, Carlos E. M. dos Anjos et al. (+6 more)

Self-supervised learning (SSL) has emerged as a promising approach to seismic data denoising as it does not require clean reference data. In this work, the deployment of the Noisy-as-Clean (NaC) method was evaluated for real seismic data denoising under controlled conditions. Two independent seismic acquisitions, each comprising noisy and filtered data, were organized into four real datasets. The NaC SSL method was adapted to add real noise to the noisy input, controlled by a parameter. An experimental protocol with ten experiments was designed to compare different strategies for deploying the NaC SSL method with the supervised learning baseline, using identical network topology and hyperparameters. The models were evaluated in terms of denoising performance, computational cost, and generalization capability. The results show that the synthetic additive white Gaussian noise (AWGN) is inadequate for the denoising of seismic data within the NaC method, and performance strongly depends on the compatibility between the injected and actual noise characteristics. Furthermore, both the characteristics of the seismic data and the noise level influence the performance of the model. Self-supervised fine-tuning on test data has improved SSL performance, whereas no such gain was observed for fine-tuning of supervised models. Finally, NaC has shown to be a simple, effective, and model-independent method that offers a feasible solution for the denoising of real seismic data.
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All authors Giovanny A. M. Arboleda, Claudio D. T. de Souza, Carlos E. M. dos Anjos, Lessandro de S. S. Valente, Roosevelt de L. Sardinha, Albino Aveleda, Pablo M. Barros, André Bulcão, Alexandre G. Evsukoff

Machine Learning

Newton's Lantern: A Reinforcement Learning Framework for Finetuning AC Power Flow Warm Start Models

Shourya Bose, Helgi Hilmarsson and Dhruv Suri

Neural warm starts can sharply reduce the number of Newton-Raphson iterations required to solve the AC power flow problem, but existing supervised approaches generalize poorly on heavily loaded instances near voltage collapse. We prove a lower bound on the Newton-Raphson iteration count that depends on the direction of the warm start error rather than on its magnitude, and show as a corollary that the bound becomes vacuous as the smallest singular value of the power-flow Jacobian shrinks, identifying the failure mode of supervised regression near the saddle-node bifurcation. Motivated by this analysis, we introduce Newton's Lantern, a finetuning pipeline that combines group relative policy optimization with a learned reward model trained on perturbations of the base model's predictions, using the iteration count itself as the supervisory signal. Across IEEE 118-bus, GOC 500-bus, and GOC 2000-bus benchmarks, Newton's Lantern is the only method that converges on every test snapshot while attaining the smallest mean iteration count.
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Machine Learning

Enabling Performant and Flexible Model-Internal Observability for LLM Inference

Nengneng Yu, Sixian Xiong, Yibo Zhao et al. (+2 more)

Today's inference-time workloads increasingly depend on timely access to a model's internal states. We present DMI-Lib, a high-speed deep model inspector that treats internal observability as a first-class systems primitive, decoupling it from the inference hot path via an asynchronous observability substrate built from Ring^2, a GPU-CPU memory abstraction for capturing and staging tensors, and a policy-controlled host backend that exports them. DMI-Lib enables the placement of observation points across a rich space of internal signals and diverse inference backends while preserving serving optimizations and adhering to tight GPU memory budgets. Our experiments demonstrate that DMI-Lib incurs only 0.4%–6.8% overhead in offline batch inference and an average of 6% in moderate online serving, reducing latency overhead by 2x-15x compared to existing baselines with similar observability features. DMI-Lib is open-sourced at https://github.com/ProjectDMX/DMI.
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All authors Nengneng Yu, Sixian Xiong, Yibo Zhao, Wei Wang, Zaoxing Liu

Machine Learning

ASD-Bench: A Four-Axis Comprehensive Benchmark of AI Models for Autism Spectrum Disorder

Shubhankit Singh, Hassan Shaikh, Kuldeep Raghuwanshi et al. (+1 more)

Automated ASD screening tools remain limited by single-architecture evaluations, axis-restricted assessment, and near-exclusive focus on adult cohorts, obscuring age-specific diagnostic patterns critical for early intervention. We introduce ASD-Bench, a systematic tabular benchmark evaluating ML, deep learning, and foundation model configurations across three age cohorts (children 1-11 yr, adolescents 12-16 yr, adults 17-64 yr) on four axes: predictive performance, calibration, interpretability, and adversarial robustness. Applied to a curated v3 dataset of 4,068 AQ-10 records, our benchmark spans classical models (XGBoost, AdaBoost, Random Forest, Logistic Regression), neural networks (MLP), deep tabular transformers (TabNet, TabTransformer, FT-Transformer), and TabPFN v2. We introduce the Heuristic Aggregate Penalty (HAP): a cost-sensitive metric penalising false negatives more heavily and incorporating cross-validation variance for deployment stability. Adult classification yields high performance (10/17 models achieve perfect F1 and AUC), while adolescents present a harder task (F1 ceiling 0.837 vs. 0.915 for children). Feature hierarchies shift across cohorts: A9 (social motivation) dominates for children, A5 (pattern recognition) leads for adolescents, and adults exhibit a flatter importance profile consistent with developmental social masking. Accuracy and calibration are dissociated: AdaBoost achieves F1=1.000 on adults with ECE=0.302, confirming single-metric evaluation is insufficient for clinical AI. Cohort-specific deployment recommendations are provided. All findings should be interpreted as proof-of-concept evidence on questionnaire-derived labels rather than clinically validated diagnostic performance.
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All authors Shubhankit Singh, Hassan Shaikh, Kuldeep Raghuwanshi, Keshav Bulia

Machine Learning · Cross-listed from cs.CR

ExploitGym: Can AI Agents Turn Security Vulnerabilities into Real Attacks?

Zhun Wang, Nico Schiller, Hongwei Li et al. (+13 more)

AI agents are rapidly gaining capabilities that could significantly reshape cybersecurity, making rigorous evaluation urgent. A critical capability is exploitation: turning a vulnerability, which is not yet an attack, into a concrete security impact, such as unauthorized file access or code execution. Exploitation is a particularly challenging task because it requires low-level program reasoning (e.g., about memory layout), runtime adaptation, and sustained progress over long horizons. Meanwhile, it is inherently dual-use, supporting defensive workflows while lowering the barrier for offense. Despite its importance and diagnostic value, exploitation remains under-evaluated. To address this gap, we introduce ExploitGym, a large-scale, diverse, realistic benchmark on the exploitation capabilities of AI agents. Given a program input that triggers a vulnerability, ExploitGym tasks agents with progressively extending it into a working exploit. The benchmark comprises 898 instances sourced from real-world vulnerabilities across three domains, including userspace programs, Google's V8 JavaScript engine, and the Linux kernel. We vary the security protections applied to each instance, isolating their impact on agent performance. All configurations are packaged in reproducible containerized environments. Our evaluation shows that while exploitation remains challenging, frontier models can successfully exploit a non-trivial fraction of vulnerabilities. For example, the strongest configurations are Anthropic's latest model Claude Mythos Preview and OpenAI's GPT-5.5, which produce working exploits for 157 and 120 instances, respectively. Notably, even with widely used defenses enabled, models retain non-trivial success rates. These results establish ExploitGym as an effective testbed for exploitation and highlight the growing cybersecurity risks posed by increasingly capable AI agents.
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All authors Zhun Wang, Nico Schiller, Hongwei Li, Srijiith Sesha Narayana, Milad Nasr, Nicholas Carlini, Xiangyu Qi, Eric Wallace, Elie Bursztein, Luca Invernizzi, Kurt Thomas, Yan Shoshitaishvili, Wenbo Guo, Jingxuan He, Thorsten Holz, Dawn Song

Machine Learning · Cross-listed from stat.ML

Uniform Scaling Limits in AdamW-Trained Transformers

William Gibson and Christoph Reisinger

We study the large-depth limit of transformers trained with AdamW, by modelling the hidden-state dynamics as an interacting particle system (IPS) coupled through the attention mechanism. Under appropriate scaling of the attention heads, we prove that the joint dynamics of the hidden states and backpropagated variables converge in $L^2$, uniformly over the initial condition, to the solution of a forward–backward system of ODEs at rate $\mathcal O(L^{-1}+L^{-1/3}H^{-1/2})$. Here, $L$ and $H$ denote the depth and number of heads of the transformer, respectively. The limiting system of ODEs can be identified with a McKean–Vlasov ODE (MVODE) when the attention heads do not incorporate causal masking. By using the flow maps associated with this MVODE and applying concentration of measure techniques, we obtain bounds on the difference between the discrete and continuous models that are uniform over compact sets of initial conditions. As this is achieved without resorting to a covering argument, the constants in our bounds are independent of the number of tokens. Furthermore, under a suitable adaptation to AdamW, the bounds become independent of the token embedding dimension.
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Machine Learning · Cross-listed from cs.CV

The first global agricultural field boundary map at 10m resolution

Caleb Robinson, Gedeon Muhawenayo, Subash Khanal et al. (+9 more)

The agricultural field is the natural unit at which crops are planted, managed, regulated, and reported, yet most global remote-sensing products for agriculture are only available at the pixel level. While some high-quality field-level data products exist, they come from parcel registries covering only parts of Europe or from ML-derived products for individual countries. No openly available, globally consistent map of agricultural field boundaries exists to date. Here we present the first global field boundary dataset at 10\,m resolution for the years 2024 and 2025, comprising 3.17 billion remote-sensing field polygons (1.62 B in 2024 and 1.55 B in 2025) across 241 countries and territories, produced by applying a U-Net segmentation model trained on the Fields of The World dataset to cloud-free Sentinel-2 mosaics. Validated against ground-truth field boundaries in 24 countries, the map achieved a mean pixel-level recall of 0.85 with 14 countries exceeding 0.90. Evaluation against full-country ground-truth datasets in Austria, Latvia, and Finland yielded F1 scores of 0.89, 0.88, and 0.74, respectively. Because reference data for global validation is inherently incomplete, we accompanied the map with a 500 m confidence layer that identifies regions where predictions are reliable. We release the dataset openly as three global maps: the confidence-thresholded default field boundary dataset, the full unfiltered dataset, and the continuous-valued confidence raster. These maps provide the first globally consistent field-level unit of analysis for crop monitoring, food security, and downstream agricultural science.
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All authors Caleb Robinson, Gedeon Muhawenayo, Subash Khanal, Zhanpei Fang, Isaac Corley, Ana M. Tárano, Lyndon Estes, Jennifer Marcus, Nathan Jacobs, Hannah Kerner, Inbal Becker-Reshef, Juan M. Lavista Ferres

Machine Learning · Cross-listed from cs.CR

Content-Aware Attack Detection in LLM Agent Tool-Call Traffic: An Empirical Study of Features, Architectures, and Evaluation Protocols

Sultan Zavrak

The Model Context Protocol (MCP) has become a widely adopted interface for LLM agents to invoke external tools, yet learned monitoring of MCP tool-call traffic remains underexplored. In this article, the proposed detector is presented as an attack detection framework for MCP tool-call traffic that encodes each agent session as a graph (tool calls as nodes, sequential and data-flow links as edges), enriches nodes with sentence-embedding features over arguments and responses, and classifies sessions as benign or attacked. Three GNN architectures (GAT, GCN, GraphSAGE), a no-graph MLP, and classical baselines (XGBoost, random forest, logistic regression, linear SVM) are evaluated, with the full architecture comparison conducted on RAS-Eval (task-stratified splits) and GraphSAGE retained as the GNN baseline on ATBench and a combined-source variant (both label-stratified). Three findings emerge. First, content-level features are essential: metadata-only detection plateaus around an AUROC of 0.64 regardless of architecture, while content embeddings push the AUROC above 0.89. Second, naive random-split evaluation inflates AUROC by up to 26 percentage points relative to task-disjoint splits, a memorization confound that prior agent-detection work has not addressed. Third, the detection signal resides primarily in the SBERT content embeddings: an AUROC of 0.975 was reached by tree ensembles on pooled embeddings, performing, for the most part, better than the neural architectures in the primary RAS-Eval setting including GNNs (0.917) and the MLP (0.896), and self-supervised pre-training does not deliver a label-efficiency advantage on this task.
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Machine Learning · Cross-listed from cs.SE

On Problems of Implicit Context Compression for Software Engineering Agents

Kirill Gelvan, Igor Slinko, Felix Steinbauer et al. (+3 more)

LLM-based Software Engineering agents face a critical bottleneck: context length limitations cause failures on complex, long-horizon tasks. One promising solution is to encode context as continuous embeddings rather than discrete tokens, enabling denser information storage. We apply the recently proposed In-Context Autoencoder for this purpose. While the method performs well on single-shot common-knowledge and code-understanding tasks, our experiments demonstrate that it fails on multi-step agentic coding tasks. In this paper, we explore this phenomenon and discuss possible factors contributing to this failure.
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All authors Kirill Gelvan, Igor Slinko, Felix Steinbauer, Egor Bogomolov, Florian Kofler, Yaroslav Zharov

Machine Learning · Cross-listed from cs.SE

Read, Extract, Classify: A Tool for Smarter Requirements Engineering

Paheli Bhattacharya, Manojit Chakraborty, Santhosh Kumar Arumugam et al. (+1 more)

This paper presents the ReXCL tool, which automates the extraction and classification processes in requirements engineering, enhancing the software development life-cycle. The tool features two main modules: Extraction, which processes raw requirement documents into a predefined schema using heuristics and predictive modeling, and Classification, which assigns class labels to requirements using adaptive fine-tuning of encoder-based models. The final output can be exported to external requirement engineering tools. Performance evaluations indicate that ReXCL significantly improves efficiency and accuracy in managing requirements, marking a novel approach to automating the schematization of semi-structured requirement documents.
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All authors Paheli Bhattacharya, Manojit Chakraborty, Santhosh Kumar Arumugam, Rishabh Gupta

Machine Learning · Cross-listed from cs.CR

MambaNetBurst: Direct Byte-level Network Traffic Classification without Tokenization or Pretraining

Gayan K. Kulatilleke, Siamak Layeghy, Mahsa Baktashmotlagh et al. (+1 more)

We present MambaNetBurst, a compact tokenizer-free byte-level sequence classifier for network burst classification based on a Mamba-2 backbone. In contrast to most recent strong traffic-classification and intrusion-detection approaches, our method operates directly on raw packet bytes, avoids tokenization, patching, and heavy engineered multimodal representations, and does not require any self-supervised pre-training stage. Given a packet flow, we form a fixed-length burst from the first few packets, embed the resulting byte sequence appending a learnable CLS token, and process it with a stack of residual pre-normalized Mamba-2 blocks for end-to-end supervised classification. Across six public benchmarks spanning encrypted mobile app identification, VPN/Tor traffic classification, malware traffic classification, and IoT attack traffic, MambaNetBurst achieves consistently strong results and is competitive with, or outperforms, substantially heavier and often pre-trained baselines. Our ablation study shows that preserving byte-level temporal resolution is critical, that early downsampling through striding is consistently harmful, and that moderate state sizes are sufficient for robust generalization. We further show that Mamba-2, despite its more constrained transition structure relative to Mamba-1, remains highly effective for packet-byte modeling while providing clear efficiency advantages, particularly in training speed. Overall, our results demonstrate that direct **undiluted** byte-to-classification learning with compact selective state space models is a practical, effective and novel direction for efficient, deployable traffic analysis that bypasses the complexity of pre-training pipelines even over highly optimized linear attention architectures.
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All authors Gayan K. Kulatilleke, Siamak Layeghy, Mahsa Baktashmotlagh, Marius Portmann

Machine Learning · Cross-listed from cs.CL

ELF: Embedded Language Flows

Keya Hu, Linlu Qiu, Yiyang Lu et al. (+5 more)

Diffusion and flow-based models have become the de facto approaches for generating continuous data, e.g., in domains such as images and videos. Their success has attracted growing interest in applying them to language modeling. Unlike their image-domain counterparts, today's leading diffusion language models (DLMs) primarily operate over discrete tokens. In this paper, we show that continuous DLMs can be made effective with minimal adaptation to the discrete domain. We propose Embedded Language Flows (ELF), a class of diffusion models in continuous embedding space based on continuous-time Flow Matching. Unlike existing DLMs, ELF predominantly stays within the continuous embedding space until the final time step, where it maps to discrete tokens using a shared-weight network. This formulation makes it straightforward to adapt established techniques from image-domain diffusion models, e.g., classifier-free guidance (CFG). Experiments show that ELF substantially outperforms leading discrete and continuous DLMs, achieving better generation quality with fewer sampling steps. These results suggest that ELF offers a promising path toward effective continuous DLMs.
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All authors Keya Hu, Linlu Qiu, Yiyang Lu, Hanhong Zhao, Tianhong Li, Yoon Kim, Jacob Andreas, Kaiming He

Machine Learning

Variational Inference for Lévy Process-Driven SDEs via Neural Tilting

Yaman Kindap, Manfred Opper, Benjamin Dupuis et al. (+2 more)

Modelling extreme events and heavy-tailed phenomena is central to building reliable predictive systems in domains such as finance, climate science, and safety-critical AI. While Lévy processes provide a natural mathematical framework for capturing jumps and heavy tails, Bayesian inference for Lévy-driven stochastic differential equations (SDEs) remains intractable with existing methods: Monte Carlo approaches are rigorous but lack scalability, whereas neural variational inference methods are efficient but rely on Gaussian assumptions that fail to capture discontinuities. We address this tension by introducing a neural exponential tilting framework for variational inference in Lévy-driven SDEs. Our approach constructs a flexible variational family by exponentially reweighting the Lévy measure using neural networks. This parametrization preserves the jump structure of the underlying process while remaining computationally tractable. To enable efficient inference, we develop a quadratic neural parametrization that yields closed-form normalization of the tilted measure, a conditional Gaussian representation for stable processes that facilitates simulation, and symmetry-aware Monte Carlo estimators for scalable optimization. Empirically, we demonstrate that the method accurately captures jump dynamics and yields reliable posterior inference in regimes where Gaussian-based variational approaches fail, on both synthetic and real-world datasets.
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All authors Yaman Kindap, Manfred Opper, Benjamin Dupuis, Umut Simsekli, Tolga Birdal

Machine Learning

DECO: Sparse Mixture-of-Experts with Dense-Comparable Performance on End-Side Devices

Chenyang Song, Weilin Zhao, Xu Han et al. (+3 more)

While Mixture-of-Experts (MoE) scales model capacity without proportionally increasing computation, its massive total parameter footprint creates significant storage and memory-access bottlenecks, which hinder efficient end-side deployment that simultaneously requires high performance, low computational cost, and small storage overhead. To achieve these properties, we present DECO, a sparse MoE architecture designed to match the performance of dense Transformers under identical total parameter budgets and training tokens. DECO utilizes the differentiable and flexible ReLU-based routing enhanced by learnable expert-wise scaling, which adaptively balances the contributions of routed and shared experts. Furthermore, we introduce NormSiLU, an activation function that normalizes inputs prior to SiLU operators, producing a more stable trend of routed-expert activation ratio and a higher intrinsic sparsity level. We also identify an empirical advantage in using non-gated MLP experts with ReLU-based routing, indicating the possibility of MoE architecture simplification. Experiments demonstrate that DECO, activating only 20% of routed experts, matches dense performance and outperforms established MoE baselines. Our specialized acceleration kernel delivers a 2.93$\times$ speedup on Jetson AGX Orin compared with dense inference. Code and checkpoints are available at https://github.com/thunlp/DECO.
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All authors Chenyang Song, Weilin Zhao, Xu Han, Chaojun Xiao, Yingfa Chen, Zhiyuan Liu

Machine Learning · Cross-listed from math.AP

Quantifying Concentration Phenomena of Mean-Field Transformers in the Low-Temperature Regime

Albert Alcalde, Leon Bungert, Konstantin Riedl et al. (+1 more)

Transformers with self-attention modules as their core components have become an integral architecture in modern large language and foundation models. In this paper, we study the evolution of tokens in deep encoder-only transformers at inference time which is described in the large-token limit by a mean-field continuity equation. Leveraging ideas from the convergence analysis of interacting multi-particle systems, with particles corresponding to tokens, we prove that the token distribution rapidly concentrates onto the push-forward of the initial distribution under a projection map induced by the key, query, and value matrices, and remains metastable for moderate times. Specifically, we show that the Wasserstein distance of the two distributions scales like $\sqrt{{\log(\beta+1)}/{\beta}}\exp(Ct)+\exp(-ct)$ in terms of the temperature parameter $\beta^{-1}\to 0$ and inference time $t\geq 0$. For the proof, we establish Lyapunov-type estimates for the zero-temperature equation, identify its limit as $t\to\infty$, and employ a stability estimate in Wasserstein space together with a quantitative Laplace principle to couple the two equations. Our result implies that for time scales of order $\log\beta$, which correspond to the early-phase behavior most relevant for practical finite-depth models, the token distribution concentrates at the identified limiting distribution. Numerical experiments confirm this and, beyond that, complement our theory by showing that for finite $\beta$ and large $t$ the dynamics enter a different terminal phase, dominated by the spectrum of the value matrix.
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All authors Albert Alcalde, Leon Bungert, Konstantin Riedl, Tim Roith

Machine Learning

Dynamic Skill Lifecycle Management for Agentic Reinforcement Learning

Junhao Shen, Teng Zhang, Xiaoyan Zhao et al. (+1 more)

Large language model agents increasingly rely on external skills to solve complex tasks, where skills act as modular units that extend their capabilities beyond what parametric memory alone supports. Existing skill-based RL methods assume external skills either accumulate as persistent guidance or internalized into the policy, eventually leading to zero-skill inference. We argue this assumption is overly restrictive, since with limited parametric capacity and uneven marginal contribution across skills, the optimal active skill set is non-monotonic, task- and stage-dependent. In this work, we propose SLIM, a framework of dynamic Skill LIfecycle Management for agentic reinforcement learning (RL), which dynamically updates the active external skill set as the policy evolves.Specifically, SLIM estimates each active skill's marginal external contribution through leave-one-skill-out validation, then applies three lifecycle operations: retaining high-value skills, retiring skills whose contribution becomes negligible after sufficient exposure, and expanding the skill bank when persistent failures reveal missing capability coverage. Experiments show that SLIM outperforms the best baselines by an average of 7.1% points across ALFWorld and SearchQA. Results further indicate that policy learning and external skill retention are not mutually exclusive: some skills are absorbed into the policy, while others continue to provide external value, supporting SLIM as a more general paradigm for skill-based agentic RL.
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All authors Junhao Shen, Teng Zhang, Xiaoyan Zhao, Hong Cheng

Machine Learning

Optimal and Scalable MAPF via Multi-Marginal Optimal Transport and Schrödinger Bridges

Usman A. Khan and Joseph W. Durham

We consider anonymous multi-agent path finding (MAPF) where a set of robots is tasked to travel to a set of targets on a finite, connected graph. We show that MAPF can be cast as a special class of multi-marginal optimal transport (MMOT) problems with an underlying Markovian structure, under which the exponentially large MMOT collapses to a linear program (LP) polynomial in size. Focusing on the anonymous setting, we establish conditions under which the corresponding LP is feasible, totally unimodular, and consequently, yields min-cost, integral $(\{0,1\})$ transports that do not overlap in both space and time. To adapt the approach to large-scale problems, we cast the MAPF-MMOT in a probabilistic framework via Schrödinger bridges. Under standard assumptions, we show that the Schrödinger bridge formulation reduces to an entropic regularization of the corresponding MMOT that admits an iterative Sinkhorn-type solution. The Schrödinger bridge, being a probabilistic framework, provides a shadow (fractional) transport that we use as a template to solve a reduced LP and demonstrate that it results in near-optimal, integral transports at a significant reduction in complexity. Extensive experiments highlight the optimality and scalability of the proposed approaches.
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Machine Learning · Cross-listed from quant-ph

Equivariant Reinforcement Learning for Clifford Quantum Circuit Synthesis

Richie Yeung, Aleks Kissinger and Rob Cornish

We consider the problem of synthesizing Clifford quantum circuits for devices with all-to-all qubit connectivity. We approach this task as a reinforcement learning problem in which an agent learns to discover a sequence of elementary Clifford gates that reduces a given symplectic matrix representation of a Clifford circuit to the identity. This formulation permits a simple learning curriculum based on random walks from the identity. We introduce a novel neural network architecture that is equivariant to qubit relabelings of the symplectic matrix representation, and which is size-agnostic, allowing a single learned policy to be applied across different qubit counts without circuit splicing or network reparameterization. On six-qubit Clifford circuits, the largest regime for which optimal references are available, our agent finds circuits within one two-qubit gate of optimality in milliseconds per instance, and finds optimal circuits in 99.2% of instances within seconds per instance. After continued training on ten-qubit instances, the agent scales to unseen Clifford tableaus with up to thirty qubits, including targets generated from circuits with over a thousand Clifford gates, where it achieves lower average two-qubit gate counts than Qiskit's Aaronson-Gottesman and greedy Clifford synthesizers.
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Machine Learning

Revisiting Policy Gradients for Restricted Policy Classes: Escaping Myopic Local Optima with $k$-step Policy Gradients

Alex DeWeese and Guannan Qu

This work revisits standard policy gradient methods used on restricted policy classes, which are known to get stuck in suboptimal critical points. We identify an important cause for this phenomenon to be that the policy gradient is itself fundamentally myopic, i.e. it only improves the policy based on the one-step $Q$-function. In this work, we propose a generalized $k$-step policy gradient method that couples the randomness within a $k$-step time window and can escape the myopic local optima in MDPs with restricted policy classes. We show this new method is theoretically guaranteed to converge to a solution that is exponentially close in performance to the optimal deterministic policy with respect to $k$. Further, we show projected gradient descent and mirror descent with this $k$-step policy gradient can achieve this exponential guarantee in $O(\frac{1}{T})$ iterations, despite only assuming smoothness and differentiability of the value function. This will provide near optimal solutions to previously elusive applications like state aggregation and partially observable cooperative multi-agent settings. Moreover, our bounds avoid the ubiquitous distribution mismatch factors $||d_\mu^{\pi^*} / d_\mu^{\pi}||_\infty$ and $||d_\mu^{\pi^*} / \mu||_\infty$ enabling the $k$-step policy gradient method to escape suboptimal critical points that emerge from poor exploration in fully observable settings.
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Machine Learning

DataMaster: Data-Centric Autonomous AI Research

Yaxin Du, Xiyuan Yang, Zhifan Zhou et al. (+12 more)

As model families, training recipes, and compute budgets become increasingly standardized, further gains in machine learning systems depend increasingly on data. Yet data engineering remains largely manual and ad hoc: practitioners repeatedly search for external datasets, adapt them to existing pipelines, validate candidate data through downstream training, and carry forward lessons from prior attempts. We study task-conditioned autonomous data engineering, where an autonomous agent improves a fixed learning algorithm by optimizing only the data side, including external data discovery, data selection and composition, cleaning and transformation. The goal is to obtain a stronger downstream solution while leaving the learning algorithm unchanged. To address the open-ended search space, branch-dependent refinement, and delayed validation inherent in autonomous data engineering, we propose DataMaster, a data-agent framework that integrates tree-structured search, shared candidate data, and cumulative memory. DataMaster consists of three key components: a DataTree that organizes alternative data-engineering branches, a shared Data Pool that stores discovered external data sources for reuse, and a Global Memory that records node outcomes, artifacts, and reusable findings. Together, these components allow the agent to discover candidate data, construct executable training inputs, evaluate them through downstream feedback, and carry useful evidence across branches. We evaluate DataMaster on two types of benchmarks, MLE-Bench Lite and PostTrainBench. On MLE-Bench Lite, it improves medal rate by 32.27% over the initial score; on PostTrainBench, it surpasses the instruct model on GPQA (31.02% vs 30.35%).
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All authors Yaxin Du, Xiyuan Yang, Zhifan Zhou, Wanxu Liu, Zixing Lei, Zimeng Chen, Fenyi Liu, Haotian Wu, Yuzhu Cai, Zexi Liu, Xinyu Zhu, WenHao Wang, Linfeng Zhang, Chen Qian, Siheng Chen

Machine Learning

Beyond Red-Teaming: Formal Guarantees of LLM Guardrail Classifiers

Nikita Kezins, Urbas Ekka, Pascal Berrang et al. (+1 more)

Guardrail Classifiers defend production language models against harmful behavior, but although results seem promising in testing, they provide no formal guarantees. Providing formal guarantees for such models is hard because "harmful behavior" has no natural specification in a discrete input space: and the standard epsilon-ball properties used in other domains do not carry semantic meaning. We close this gap by shifting verification from the discrete input space to the classifier's pre-activation space, where we define a harmful region as a convex shape enclosing the representations of known harmful prompts. Because the sigmoid classification head is monotonic, certifying the worst-case point is sufficient to certify the entire region, yielding a closed-form soundness proof without approximation in O(d) time. To formally evaluate these classifiers, we propose two constructions of such regions: SVD-aligned hyper-rectangles, which yield exact SAT/UNSAT certificates, and Gaussian Mixture Models, which yield probabilistic certificates over semantically coherent clusters. Applying this framework to three author-trained Guardrail Classifiers on the toxicity domain, every hyper-rectangle configuration returns SAT, exposing verifiable safety holes across all classifiers, despite seemingly high empirical metrics. Probabilistic GMM certificates also expose a divergent structural stability in how these models represent harm. While GPT-2 and Llama-3.1-8B maintain robust coverage of 90% and 80% across varying boundaries, BERT's safety guarantees prove uniquely volatile. This 'coverage collapse' to 55% at the optimal threshold reveals a sparsely populated safety margin in BERT, which only achieves full coverage by adopting an extremely conservative pessimistic threshold. These approaches combined, provide new insights on how effective Guardrail Classifiers really are, beyond traditional red-teaming.
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All authors Nikita Kezins, Urbas Ekka, Pascal Berrang, Luca Arnaboldi

Machine Learning · Cross-listed from cs.CL

RubricEM: Meta-RL with Rubric-guided Policy Decomposition beyond Verifiable Rewards

Gaotang Li, Bhavana Dalvi Mishra, Zifeng Wang et al. (+9 more)

Deep research agents plan, search, evaluate evidence, and synthesize long-form reports. Training these agents with reinforcement learning (RL) is challenging because they operate over long horizons and their outputs lack exact answer verifiers. To this end, we introduce RubricEM, a unified RL framework for deep research that combines stagewise credit assignment with reflection-based meta-RL for experience reuse. Rubrics unify the framework by providing a shared interface for policy execution, judge feedback, and experience reuse. RubricEM first instills a rubric-guided scaffold through supervised fine-tuning, teaching the agent to plan with rubrics and organize its trajectory into semantic stages. Building on this structural prior, we optimize the task policy with Stage-Structured GRPO, using stagewise judge feedback for finer-grained credit assignment. In parallel, we asynchronously train a shared-backbone reflection meta-policy (with meta-RL) to distill completed trajectories into reusable guidance, contributing through both shared-parameter updates and textual memory. The resulting RubricEM-8B model achieves strong performance across four long-form research benchmarks, outperforming existing open models of larger sizes and approaching proprietary deep-research systems. Beyond final performance, we perform thorough controlled analyses to understand the key ingredients of RubricEM.
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All authors Gaotang Li, Bhavana Dalvi Mishra, Zifeng Wang, Jun Yan, Yanfei Chen, Chun-Liang Li, Long T. Le, Rujun Han, George Lee, Hanghang Tong, Chen-Yu Lee, Tomas Pfister

Machine Learning

V4FinBench: Benchmarking Tabular Foundation Models, LLMs, and Standard Methods on Corporate Bankruptcy Prediction

Marcin Kostrzewa, Sebastian Tomczak, Roman Furman et al. (+5 more)

Corporate bankruptcy prediction is a high-stakes financial task characterized by severe class imbalance and multi-horizon forecasting demands. Public datasets supporting it remain scarce and small: widely used free benchmarks contain between 6,000 and 80,000 company-year observations, while larger resources are behind subscription paywalls. To address this gap, we introduce V4FinBench, a benchmark of over one million company-year records from the Visegràd Group (V4) economies (2006-2021), with 131 financial and non-financial features, six prediction horizons, and a composite distress criterion jointly capturing solvency, profitability, and liquidity deterioration. V4FinBench is designed to support the evaluation of tabular and foundation-model methods under realistic class imbalance, with positive rates between 0.19% and 0.36%. We provide reference evaluations of standard tabular baselines, finetuned TabPFN, and QLoRA-finetuned Llama-3-8B. With imbalance-aware finetuning, TabPFN matches or exceeds gradient boosting at longer time horizons on both $F_1$-score and ROC-AUC. In contrast, Llama-3-8B trails gradient boosting on ROC-AUC at every horizon and is generally weaker on $F_1$-score, with the gap widening sharply beyond the immediate horizon. In an external evaluation on the American Bankruptcy Dataset, the V4FinBench-finetuned TabPFN checkpoint improves over vanilla TabPFN, suggesting that adaptation captures transferable financial-distress structure rather than only V4-specific patterns. V4FinBench is publicly released to support further evaluation and development of prediction methods on realistic financial data.
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All authors Marcin Kostrzewa, Sebastian Tomczak, Roman Furman, Anna Poberezhna, Michał Furgała, Julia Farganus, Oleksii Furman, Maciej Zięba

Machine Learning

Unmasking On-Policy Distillation: Where It Helps, Where It Hurts, and Why

Mohammadreza Armandpour, Fatih Ilhan, David Harrison et al. (+6 more)

On-policy distillation offers dense, per-token supervision for training reasoning models; however, it remains unclear under which conditions this signal is beneficial and under which it is detrimental. Which teacher model should be used, and in the case of self-distillation, which specific context should serve as the supervisory signal? Does the optimal choice vary from one token to the next? At present, addressing these questions typically requires costly training runs whose aggregate performance metrics obscure the dynamics at the level of individual tokens. We introduce a training-free diagnostic framework that operates at the highest resolution: per token, per question, and per teacher. We derive an ideal per-node gradient defined as the parameter update that maximally increases the student's probability of success. We then develop a scalable targeted-rollout algorithm to estimate this gradient efficiently, even for long chains of intermediate thoughts. The gradient alignment score, defined as the cosine similarity between this ideal gradient and any given distillation gradient, quantifies the extent to which a particular configuration approximates the ideal signal. Across a range of self-distillation settings and external teacher models, we observe that distillation guidance exhibits substantially higher alignment with the ideal on incorrect rollouts than on correct ones, where the student already performs well and the teacher's signal tends to become noisy. Furthermore, we find that the optimal distillation context depends jointly on the student model's capacity and the target task, and that no single universally effective configuration emerges. These findings motivate the use of per-task, per-token diagnostic analyses for distillation.
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All authors Mohammadreza Armandpour, Fatih Ilhan, David Harrison, Ajay Jaiswal, Duc N.M Hoang, Fartash Faghri, Yizhe Zhang, Minsik Cho, Mehrdad Farajtabar

Machine Learning

LoKA: Low-precision Kernel Applications for Recommendation Models At Scale

Liang Luo, Yinbin Ma, Quanyu Zhu et al. (+21 more)

Recent GPU generations deliver significantly higher FLOPs using lower-precision arithmetic, such as FP8. While successfully applied to large language models (LLMs), its adoption in large recommendation models (LRMs) has been limited. This is because LRMs are numerically sensitive, dominated by small matrix multiplications (GEMMs) followed by normalization, and trained in communication-intensive environments. Applying FP8 directly to LRMs often degrades model quality and prolongs training time. These challenges are inherent to LRM workloads and cannot be resolved merely by introducing better FP8 kernels. Instead, a system-model co-design approach is needed to successfully integrate FP8. We present LoKA (Low-precision Kernel Applications), a framework that makes FP8 practical for LRMs through three principles: profile under realistic distributions to know where low precision is safe, co-design model components with hardware to expand where it is safe, and orchestrate across kernel libraries to maximize the gains. Concretely, LoKA Probe is a statistically grounded, online benchmarking method that learns activation and weight statistics, and quantifies per-layer errors. This process pinpoints safe and unsafe, fast and slow sites for FP8 adoption. LoKA Mods is a set of reusable model adaptations that improve both numerical stability and execution efficiency with FP8. LoKA Dispatch is a runtime that leverages the statistical insights from LoKA Probe to select the fastest FP8 kernel that satisfies the accuracy requirements.
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All authors Liang Luo, Yinbin Ma, Quanyu Zhu, Vasiliy Kuznetsov, Yuxin Chen, Neng Shi, Jian Jiao, Jiecao Yu, Buyun Zhang, Tongyi Tang, Xiaohan Wei, Yanli Zhao, Zeliang Chen, Yuchen Hao, Venkatesh Ranganathan, Sandeep Parab, Yantao Yao, Maxim Naumov, Chunzhi Yang, Shen Li, Ellie Wen, Wenlin Chen, Santanu Kolay, Chunqiang Tang

Machine Learning

Neural Weight Norm = Kolmogorov Complexity

Tiberiu Musat

Why does weight decay work? We prove that, in any fixed-precision regime, the smallest weight norm of a looped neural network outputting a binary string equals the Kolmogorov complexity of that string, up to a logarithmic factor. This implies that weight decay induces a prior matching Solomonoff's universal prior, the optimal prior over computable functions, up to a polynomial factor. The result is norm-agnostic: in fixed precision, every weight norm collapses to the non-zero parameter count up to constants, so the same sandwich bound holds for any norm used as a regulariser. The proof has two short reductions: any program for a universal Turing machine can be encoded into neural weights at unit cost per program bit, and any fixed-precision network can be described by enumerating its non-zero parameters with logarithmic addressing overhead. Both bounds are tight up to constants, with the logarithmic factor realised by permutation encodings: a network whose parameters encode a permutation produces a string whose Kolmogorov complexity is the non-zero parameter count times its logarithm. The fixed-precision assumption is essential: with infinite precision, neural networks can encode non-computable functions and the weight norm loses its relevance.
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Machine Learning

AssayBench: An Assay-Level Virtual Cell Benchmark for LLMs and Agents

Edward De Brouwer, Carl Edwards, Alexander Wu et al. (+9 more)

Recent advances in machine learning and large-scale biological data collections have revived the prospect of building a virtual cell, a computational model of cellular behavior that could accelerate biological discovery. One of the most compelling promises of this vision is the ability to perform in silico phenotypic screens, in which a model predicts the effects of cellular perturbations in unseen biological contexts. This task combines heterogeneous textual inputs with diverse phenotypic outputs, making it particularly well-suited to LLMs and agentic systems. Yet, no standard benchmark currently exists for this task, as existing efforts focus on narrower molecular readouts that are only indirectly aligned with the phenotypic endpoints driving many real-world drug discovery workflows. In this work, we present AssayBench, a benchmark for phenotypic screen prediction, built from 1,920 publicly available CRISPR screens spanning five broad classes of cellular phenotypes. We formulate the screen prediction task as a gene rank prediction for each screen and introduce the adjusted nDCG, a continuous metric for comparing performance across heterogeneous assays. Our extensive evaluation shows that existing methods remain far from empirically estimated performance ceilings and zero-shot generalist LLMs outperform biology-specific LLMs and trainable baselines. Optimization techniques such as fine-tuning, ensembling, and prompt optimization can further improve LLM performance on this task. Overall, AssayBench offers a practical testbed for measuring progress toward in silico phenotypic screening and, more broadly, virtual cell models.
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All authors Edward De Brouwer, Carl Edwards, Alexander Wu, Jenna Collier, Graham Heimberg, Xiner Li, Meena Subramaniam, Ehsan Hajiramezanali, David Richmond, Jan-Christian Hütter, Sara Mostafavi, Gabriele Scalia