Ya-Qing Wang

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

inspired by medicinal chemists, who probe the pocket-ligand complex with controlled analog edits before choosing an optimization direction, PROBE is proposed, an optimization framework built around edit--response probing that achieves state-of-the-art performance and substantially mitigates the failure modes exposed by...