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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
Tensor-DTI: Enhancing Biomolecular Interaction Prediction...
Manel Gil-Sorribes, Júlia Vilalta-Mor, Isaac Filella-Mercè, Robe · 2026-01-09 · via cs.AI updates on arXiv.org

Accurate drug-target interaction (DTI) prediction is essential for computational drug discovery, yet existing models often rely on single-modality predefined molecular descriptors or sequence-based embeddings with limited representativeness. We propose Tensor-DTI, a contrastive learning framework that integrates multimodal embeddings from molecular graphs, protein language models, and binding-site predictions to improve interaction modeling. Tensor-DTI employs a siamese dual-encoder architecture, enabling it to capture both chemical and structural interaction features while distinguishing interacting from non-interacting pairs. Evaluations on multiple DTI benchmarks demonstrate that Tensor-DTI outperforms existing sequence-based and graph-based models. We also conduct large-scale inference experiments on CDK2 across billion-scale chemical libraries, where Tensor-DTI produces chemically plausible hit distributions even when CDK2 is withheld from training. In enrichment studies against Glide docking and Boltz-2 co-folder, Tensor-DTI remains competitive on CDK2 and improves the screening budget required to recover moderate fractions of high-affinity ligands on out-of-family targets under strict family-holdout splits. Additionally, we explore its applicability to protein-RNA and peptide-protein interactions. Our findings highlight the benefits of integrating multimodal information with contrastive objectives to enhance interaction-prediction accuracy and to provide more interpretable and reliability-aware models for virtual screening.