Breaking Bad Molecules: Are MLLMs Ready for Structure-Level Molecular Detoxification?

ArXi:2506.10912v4 Announce Type: replace Toxicity remains a leading cause of early-stage drug development failure. Despite advances in molecular design and property prediction, the task of molecular toxicity repair, generating structurally valid molecular alternatives with reduced toxicity, has not yet been systematically defined or benchmarked. To fill this gap, we