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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
MMM: Quantum-Chemical Molecular Representation Learning f...
Chongmyung Kwon, Yujin Kim, Seoeun Park, Yunji Lee, Charmgil Hon · 2025-10-09 · via cs.AI updates on arXiv.org

Drug recommendation is an essential task in machine learning-based clinical decision support systems. However, the risk of drug-drug interactions (DDI) between co-prescribed medications remains a significant challenge. Previous studies have used graph neural networks (GNNs) to represent drug structures. Regardless, their simplified discrete forms cannot fully capture the molecular binding affinity and reactivity. Therefore, we propose Multimodal DDI Prediction with Molecular Electron Localization Function (ELF) Maps (MMM), a novel framework that integrates three-dimensional (3D) quantum-chemical information into drug representation learning. It generates 3D electron density maps using the ELF. To capture both therapeutic relevance and interaction risks, MMM combines ELF-derived features that encode global electronic properties with a bipartite graph encoder that models local substructure interactions. This design enables learning complementary characteristics of drug molecules. We evaluate MMM in the MIMIC-III dataset (250 drugs, 442 substructures), comparing it with several baseline models. In particular, a comparison with the GNN-based SafeDrug model demonstrates statistically significant improvements in the F1-score (p = 0.0387), Jaccard (p = 0.0112), and the DDI rate (p = 0.0386). These results demonstrate the potential of ELF-based 3D representations to enhance prediction accuracy and support safer combinatorial drug prescribing in clinical practice.