Yanwen Huang

This paper introduces PocketXMol, a generative foundation model for molecular interactions with protein pockets, achieving state-of-the-art performance in 11 tasks and demonstrating success in designing inhibitors and peptides.

DrugCLIP, a contrastive dense-retrieval model for pockets and molecules, beats docking on DUD-E and LIT-PCBA and screened about 10,000 human AlphaFold2 proteins in 24 hours.

The paper introduces HIL-DD, a human-in-the-loop drug design framework that uses an Equivariant Rectified Flow Model to enable efficient collaboration between human experts and AI for generating drug-like molecules.