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20232026
most citedAccurate and interpretable drug-drug interaction prediction enabled by knowledge subgraph learning

3 citations · 3 across the 4 of their papers we have counts for

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cs.AI2026

Probe Before You Edit: Probing-Guided Molecular Optimization for LLM Agents in Structure-Based Drug Design

Zaifei Yang, Weiyu Chen, Yaqing Wang +1

Structure-based drug design increasingly employs LLM agents to iteratively refine ligands against a target pocket, yet a viable ligand must satisfy two often-conflicting objectives…