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Beyond Binary Edits Robust Multimodal Knowledge Editing with Adversarial Subspace Alignment Agentic Proving for Program Verification MemAudit: Post-hoc Auditing of Poisoned Agent Memory via Causal Attribution and Structural Anomaly Detection OpenSkillEval: Automatically Auditing the Open Skill Ecosystem for LLM Agents One Policy, Infinite NPCs: Persona-Traceable Shared RL Policies for Scalable Game Agents How Human-Like Are Large Language Models? A Register-Aware Linguistic Evaluation Framework Benchmarking Google Embeddings 2 against Open-Source Models for Multilingual Dense Retrieval and RAG Systems Structure-Guided Entity Resolution: Fine-Tuning LLMs for Robust Name Matching in Complex Linguistic Contexts Solving the Aircraft Disassembly Scheduling Problem Co-ReAct: Rubrics as Step-Level Collaborators for ReAct Agents CP or DP? Why Not Both: A Case Study in the Partial Shop Scheduling Problem Asking For An Old Friend: Diagnosing and Mitigating Temporal Failure Modes in LLM-based Statutory Question Answering EDGE-OPD: Internalizing Privileged Context with Evidence Guided On-Policy Distillation ARES: Automated Rubric Synthesis for Scalable LLM Reinforcement Learning SSDAU: Structured Semantic Data Augmentation for Joint Entity and Relation Extraction Naturalistic measure of social norms alignment Articulatory strategy as a source of variation in acoustic vowel dynamics When Planning Fails Despite Correct Execution: On Epistemic Calibration for LLM-Based Multi-Agent Systems EquiSumm : A Gender Bias-Aware Framework for Inclusive Tweet Summarization Metacognition as Reward: Reinforcing LLM Reasoning via Knowledge and Regulation Signals From Correctness to Preference: A Framework for Personalized Agentic Reinforcement Learning Cultural Adaptation in Large Language Models for Political Discourse Emotion Recognition in Sign Language Conversation ClimateChat-300K: A Multi-Modal Facebook Dataset for Understanding Diverse Perspectives in Climate Communication AraHopeCorpus: Annotation Guidelines and Dataset for Hope Speech in Arabic Social Media Crisis Discourse Human-in-the-Loop Multi-Agent Ventilator Decision Support with Contextual Bandit Preference Learning Convergence Without Understanding: When Language Models Agree on Representations but Disagree on Reasoning DART: Semantic Recoverability for Structured Tool Agents Ontological Knowledge Blocks: Executable Compliance and Profile-Based Validation for Trustworthy AI Systems Parallel Context Compaction for Long-Horizon LLM Agent Serving
From Detection to Mechanism: Cross-Attention Graph Neural...
Juergen Dietrich · 2026-05-27 · via cs updates on arXiv.org

Predicting whether two drugs interact (binary detection) is a substantially dif- ferent task from predicting the mechanism type of that interaction (multi-class classification). This study presents a systematic ablation study of three Graph Neural Network (GNN) architectures for drug-drug interaction (DDI) prediction on a publicly available benchmark dataset comprising 38,337 positive pairs across 86 interaction types. Three architectures are compared under identical training conditions (n = 61,339 pairs): a siamese dual Message Passing Neural Network (MPNN) with concatenation (Concat), a dual MPNN with four-head cross-attention (CrossAtt), and a ternary MPNN incorporating an interaction graph (Ternary). CrossAtt improves multi-class F1-macro by +0.186 absolute (+45%) over Concat, while improving binary AUC by only +0.012 (+1.3%) - confirming that atom-level inter-molecular communication specifically enables mechanism-type classification. The ternary architecture underperforms despite equivalent training data, with its failure consistent with a training instability hypothesis. Validation on ten acetylsali- cylic acid (ASA) drug pairs, held out prior to training, demonstrates 10/10 correct DDI-type predictions for CrossAtt versus 0/10 for Ternary. Two consistent failure cases are identified across all architectures, linking to structural limits established in a companion toxicity study.