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.
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings.Advanced drug delivery reviews, 23(1-3):3–25
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cs.AI 2years
2026 2verdicts
UNVERDICTED 2representative citing papers
A new method decomposes property differences between weakly related molecules into minimal chemical edits to train a directional evaluator that guides multi-step optimization with less oracle querying.
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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From Single-Step Edit Response to Multi-Step Molecular Optimization
A new method decomposes property differences between weakly related molecules into minimal chemical edits to train a directional evaluator that guides multi-step optimization with less oracle querying.