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Probe Before You Edit: Probing-Guided Molecular Optimization for LLM Agents in Structure-Based Drug Design
提出Probe-guided策略优化LLM代理在药物分子设计中的编辑行为，提升基于结构的分子优化效果。
arXiv:2606.00555v1 Announce Type: new Abstract: Structure-based drug design increasingly employs LLM agents to iteratively refine ligands against a ta…