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

arXiv:2606.00555 · cs.AI, q-bio.BM · Submitted 2026-05-30 · Read on arXiv

cs.AI, q-bio.BM

Submitted: 2026-05-30

Updated: 2026-10-23

Terminology

• Benchmark — 1× in this paper · explained in 2 episodes
• Failure Modes — 1× in this paper · explained in 3 episodes

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