AINeutralarXiv – CS AI · Jun 46/10
🧠
Breaking Bad Molecules: Are MLLMs Ready for Structure-Level Molecular Detoxification?
Researchers introduce ToxiMol, the first benchmark dataset and evaluation framework for assessing Multimodal Large Language Models (MLLMs) on molecular toxicity repair—the task of generating structurally valid alternatives to toxic compounds. Testing 43 mainstream MLLMs reveals current models show promise in toxicity understanding and constraint adherence but face significant challenges in this specialized pharmaceutical application.