Weiyu Chen
1 indexed paper
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126
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AI×1Biomolecules×1
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2026
Probe Before You Edit: Probing-Guided Molecular Optimization for LLM Agents in Structure-Based Drug Design
The paper introduces PROBE, an optimization framework that guides LLM agents in structure-based drug design by performing controlled 'probe edits' to assess how molecular changes affect both binding affinity and druggability simultaneously.
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