University of Queensland

Enzyme reaction mechanism generation from sequence, catalytic residues and substrate SMILES, sampling multi-step electron-flow trajectories.

Antimicrobial resistance risk predictor using ESM2 embeddings of single protein mutations to flag resistance variants across bacterial pathogens.

Protein-ligand binding affinity and mutation ΔΔG predictor fusing residue, ligand, and interaction graphs, evaluated on leak-proof LP-PDBBind splits.

Catalytic residue prediction from enzyme sequence alone, pairing frozen ESM2 embeddings with contrastive learning. Reaches F1 0.86 on Uni3175.