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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
A Cross-Domain Graph Learning Protocol for Single-Step Mo...
Chengchun Liu, Wendi Cai, Boxuan Zhao, Fanyang Mo · 2026-01-30 · via cs.AI updates on arXiv.org

Accurate molecular geometries are a prerequisite for reliable quantum-chemical predictions, yet density functional theory (DFT) optimization remains a major bottleneck for high-throughput molecular screening. Here we present GeoOpt-Net, a multi-branch SE(3)-equivariant geometry refinement network that predicts DFT-quality structures at the B3LYP/TZVP level of theory in a single forward pass starting from inexpensive initial conformers generated at a low-cost force-field level. GeoOpt-Net is trained using a two-stage strategy in which a broadly pretrained geometric representation is subsequently fine-tuned to approach B3LYP/TZVP-level accuracy, with theory- and basis-set-aware calibration enabled by a fidelity-aware feature modulation (FAFM) mechanism. Benchmarking against representative approaches spanning classical conformer generation (RDKit), semiempirical quantum methods (xTB), data-driven geometry refinement pipelines (Auto3D), and machine-learning interatomic potentials (UMA) on external drug-like molecules demonstrates that GeoOpt-Net achieves sub-milli-Å all-atom RMSD with near-zero B3LYP/TZVP single-point energy deviations, indicating DFT-ready geometries that closely reproduce both structural and energetic references. Beyond geometric metrics, GeoOpt-Net generates initial guesses intrinsically compatible with DFT convergence criteria, yielding nonzero ``All-YES'' convergence rates (65.0\% under loose and 33.4\% under default thresholds), and substantially reducing re-optimization steps and wall-clock time. GeoOpt-Net further exhibits smooth and predictable energy scaling with molecular complexity while preserving key electronic observables such as dipole moments. Collectively, these results establish GeoOpt-Net as a scalable, physically consistent geometry refinement framework that enables efficient acceleration of DFT-based quantum-chemical workflows.