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.
Gotta be safe: a new framework for molecular design.Digital Discovery, 3(4):796–804
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2026 2verdicts
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SGRPO expands the utility-diversity Pareto frontier in biomolecular design by using supergroup sampling and leave-one-out diversity rewards combined with utility signals.
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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.