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Probe Before You Edit: Probing-Guided Molecular Optimization for LLM Agents in Structure-Based Drug Design
PROBE uses edit-response probing to build pocket-specific site maps and EditManuals that guide multi-agent optimization of both affinity and druggability in structure-based drug design, achieving state-of-the-art on CrossDocked2020.
Sydney Poster Session 5, Thu, Dec 10, 10:00 AM–1:00 PM, Hall 1-4 · Published 2026
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AI panel: 13 of 20 reviewers recommend it
lenient 5/5
medium 8/10
strict 0/5