China Pharmaceutical University

Molecular graph foundation model for ADMET and pharmacokinetic property prediction, pretrained by contrastive learning with graph external attention.

Small-molecule structure elucidation from tandem mass spectra, generating SMILES by conditional diffusion guided by fragmentation patterns.

Antimicrobial peptide platform whose GPT-style generator is conditioned on E. coli or S. aureus activity, then filtered for potency and hemolysis.