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.
Quantifying the chemical beauty of drugs.Nature chemistry, 4(2):90–98
3 Pith papers cite this work. Polarity classification is still indexing.
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2026 3verdicts
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MolWorld expands a molecule-transfer graph using a world model to discover high-property molecules that maintain strong structural connectivity to known compounds for actionable optimization.
SGRPO expands the utility-diversity Pareto frontier in biomolecular design by using supergroup sampling and leave-one-out diversity rewards combined with utility signals.
citing papers explorer
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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.
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MolWorld: Molecule World Models for Actionable Molecular Optimization
MolWorld expands a molecule-transfer graph using a world model to discover high-property molecules that maintain strong structural connectivity to known compounds for actionable optimization.
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Pushing Biomolecular Utility-Diversity Frontiers with Supergroup Relative Policy Optimization
SGRPO expands the utility-diversity Pareto frontier in biomolecular design by using supergroup sampling and leave-one-out diversity rewards combined with utility signals.