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Representational Alignment with Chemical Induced Fit for Molecular Relational Learning

arXiv:2502.07027v4 Announce Type: replace Abstract: Molecular Relational Learning (MRL) is widely applied in natural sciences to predict relationships between molecular pairs by extracting structural features. The representational similarity between substructure pairs determines the functional compatibility of molecular binding sites. Nevertheless,…

FailureScope: Cross-Regime Behavioral Diagnosis of Language Model Weaknesses

arXiv:2606.09878v1 Announce Type: new Abstract: Standard benchmarks report aggregate accuracy, but practitioners need to know which specific capabilities a model lacks. We introduce FailureScope, a behavioral-diagnosis method that clusters evaluation probes by their cross-model pass/fail patterns (leave-one-model-out, LOMO), and show…

Lost in Serialization: Invariance and Generalization of LLM Graph Reasoners

arXiv:2511.10234v3 Announce Type: replace Abstract: While promising, graph reasoners based on Large Language Models (LLMs) lack built-in invariance to symmetries in graph representations. Operating on sequential graph serializations, LLMs can produce different outputs under node reindexing, edge reordering, or formatting…

Efficient AI-Inspired Reduction of Feynman Integrals via Tube Seeding

arXiv:2606.10698v1 Announce Type: cross Abstract: In this paper, we use machine learning to discover a new seeding strategy for integration-by-parts reduction of Feynman integrals, which is a frequent bottleneck in state-of-the-art calculations in theoretical particle and gravitational-wave physics. Our strategy…

Effective Training Principles of Physical Reservoirs

arXiv:2606.10130v1 Announce Type: cross Abstract: Reservoir computers benefit from the inherent complexity of optical phenomena, which provide rich, often nonlinear dynamics. However, training directly on the reservoir’s output renders the system prone to overfitting and computationally inefficient during the training…

Enhancing AI Interpretability and Safety through Localised Architectures

arXiv:2606.07998v2 Announce Type: replace Abstract: Recent advances in generative AI, especially powerful Large Language Models (LLMs) and Large Reasoning Models (LRMs), raise concerns over the interpretability, safety and sustainability of these large and opaque AI models. The power of such…

Rare Event Analysis via Stochastic Optimal Control

arXiv:2604.13213v2 Announce Type: replace-cross Abstract: Rare events such as conformational changes in biomolecules, phase transitions, and chemical reactions are central to the behavior of many physical systems, yet they are extremely difficult to study computationally because unbiased simulations seldom produce…

Entropy, Disagreement, and the Limits of Foundation Models in Genomics

arXiv:2604.04287v2 Announce Type: replace Abstract: Foundation models in genomics have shown mixed success compared to their counterparts in natural language processing. Yet, the reasons for their limited effectiveness remain poorly understood. In this work, we investigate the role of entropy…