Nanjing University of Chinese Medicine

Relative protein-ligand binding affinity prediction from docked complexes, matching Schrodinger FEP+ ranking accuracy zero-shot on the FEP benchmark.

Protein conformational ensemble generator using SE(3) flow matching from a perturbed ESMFold prior, sampling MD-like dynamics from sequence alone.

Equivariant heterogeneous graph network that rescores docked protein-ligand poses for virtual screening and ranks structural analogs by activity.