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cs.AI updates on arXiv.org

Policy Split: Incentivizing Dual-Mode Exploration in LLM Reinforcement with Dual-Mode Entropy Regularization METER: Evaluating Multi-Level Contextual Causal Reasoning in Large Language Models Think Before you Write: QA-Guided Reasoning for Character Descriptions in Books METRO: Towards Strategy Induction from Expert Dialogue Transcripts for Non-collaborative Dialogues Retrieval as Generation: A Unified Framework with Self-Triggered Information Planning Do LLMs Know Tool Irrelevance? Demystifying Structural Alignment Bias in Tool Invocations Enhancing Multimodal Large Language Models for Ancient Chinese Character Evolution Analysis via Glyph-Driven Fine-Tuning Exploring Knowledge Conflicts for Faithful LLM Reasoning: Benchmark and Method CocoaBench: Evaluating Unified Digital Agents in the Wild MathAgent: Adversarial Evolution of Constraint Graphs for Mathematical Reasoning Data Synthesis Efficient Training for Cross-lingual Speech Language Models Shared Emotion Geometry Across Small Language Models: A Cross-Architecture Study of Representation, Behavior, and Methodological Confounds A Systematic Analysis of the Impact of Persona Steering on LLM Capabilities Uncertainty-Aware Web-Conditioned Scientific Fact-Checking When Valid Signals Fail: Regime Boundaries Between LLM Features and RL Trading Policies When Verification Fails: How Compositionally Infeasible Claims Escape Rejection Mem$^2$Evolve: Towards Self-Evolving Agents via Co-Evolutionary Capability Expansion and Experience Distillation AOP-Smart: A RAG-Enhanced Large Language Model Framework for Adverse Outcome Pathway Analysis Advancing Polish Language Modeling through Tokenizer Optimization in the Bielik v3 7B and 11B Series TInR: Exploring Tool-Internalized Reasoning in Large Language Models Do BERT Embeddings Encode Narrative Dimensions? A Token-Level Probing Analysis of Time, Space, Causality, and Character in Fiction Generating Multiple-Choice Knowledge Questions with Interpretable Difficulty Estimation using Knowledge Graphs and Large Language Models Deep-Reporter: Deep Research for Grounded Multimodal Long-Form Generation Too Nice to Tell the Truth: Quantifying Agreeableness-Driven Sycophancy in Role-Playing Language Models Learning and Enforcing Context-Sensitive Control for LLMs Efficient Process Reward Modeling via Contrastive Mutual Information Computational Lesions in Multilingual Language Models Separate Shared and Language-specific Brain Alignment Bridging Linguistic Gaps: Cross-Lingual Mapping in Pre-Training and Dataset for Enhanced Multilingual LLM Performance Early Decisions Matter: Proximity Bias and Initial Trajectory Shaping in Non-Autoregressive Diffusion Language Models LLMs Should Incorporate Explicit Mechanisms for Human Empathy
Information Routing in Atomistic Foundation Models: How T...
Joshua Steier · 2026-03-04 · via cs.AI updates on arXiv.org

What determines whether a molecular property prediction model organizes its representations so that geometric and compositional information can be cleanly separated? We introduce Compositional Probe Decomposition (CPD), which linearly projects out composition signal and measures how much geometric information remains accessible to a Ridge probe. We validate CPD with four independent checks, including a structural isomer benchmark where compositional projections score at chance while geometric residuals reach 94.6\% pairwise classification accuracy. Across ten models from five architectural families on QM9, we find a \emph{linear accessibility gradient}: models differ by $6.6\times$ in geometric information accessible after composition removal ($R^2_{\mathrm{geom}}$ from 0.081 to 0.533 for HOMO-LUMO gap). Three factors explain this gradient. Task alignment dominates: models trained on HOMO-LUMO gap ($R^2_{\mathrm{geom}}$ 0.44--0.53) outscore energy-trained models by $\sim$0.25 $R^2$ regardless of architecture. Within-architecture ablations on two independent architectures confirm this: PaiNN drops from 0.53 to 0.31 when retrained on energy, and MACE drops from 0.44 to 0.08. Data diversity partially compensates for misaligned objectives, with MACE pretrained on MPTraj (0.36) outperforming QM9-only energy models. Inside MACE's representations, information routes by symmetry type: $L{=}1$ (vector) channels preferentially encode dipole moment ($R^2 = 0.59$ vs.\ 0.38 in $L{=}0$), while $L{=}0$ (scalar) channels encode HOMO-LUMO gap ($R^2 = 0.76$ vs.\ 0.34 in $L{=}1$). This pattern is absent in ViSNet. We also show that nonlinear probes produce misleading results on residualized representations, recovering $R^2 = 0.68$--$0.95$ on a purely compositional target, and recommend linear probes for this setting.