Purdue University

Structure-based drug design language model fusing protein structural and evolutionary encoders with SAFE fragment tokens for hit-to-lead generation.

Cryo-EM ligand modeling pipeline that detects bound ligand densities in a map, then reconstructs their atomic structures with a diffusion model.

Multimodal model that designs small molecules from transcriptomic and cell-imaging perturbation phenotypes with a rectified flow transformer.