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.
Cardiotox net: a robust pre- dictor for herg channel blockade based on deep learning meta-feature ensembles.Journal of cheminformatics, 13(1):60
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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.