AutoLead: An LLM-Guided Bayesian Optimization Framework for Multi-Objective Lead Optimization
Yiming Zhang, Jun Jin Choong, Kaushalya Madhawa, Keisuke Ozawa
AutoLead uses LLMs and Bayesian optimization to optimize drug-like molecules for multiple objectives, achieving state-of-the-art results on a new benchmark dataset.
Journal of Chemical Information and Modeling · Apr 29, 2026Peer-reviewedBioinformatics