MolDeTox is a new benchmark that shows fragment-level stepwise editing by LLMs and VLMs improves structural validity and detoxification quality over prior toxicity-focused evaluations.
Matched molecular pair analysis in drug discovery: methods and recent applications.Journal of Medicinal Chemistry, 66(7):4361–4377
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MolDeTox: Evaluating Language Model's Stepwise Fragment Editing for Molecular Detoxification
MolDeTox is a new benchmark that shows fragment-level stepwise editing by LLMs and VLMs improves structural validity and detoxification quality over prior toxicity-focused evaluations.