MolecularCanvas, an interactive system using structure-level annotations and constraints to steer an LLM's molecular edit plans, received higher user ratings and expert-assessed molecule quality than a baseline workflow in a 12-participant study.
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MolecularCanvas: LLM-assisted Small-Molecule Drug Discovery via Structure-Guided Constraints
MolecularCanvas, an interactive system using structure-level annotations and constraints to steer an LLM's molecular edit plans, received higher user ratings and expert-assessed molecule quality than a baseline workflow in a 12-participant study.