Aithyra

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

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

Structure-based drug design generator pairing continuous flow matching with discrete Markov bridges to sample 3D ligands inside a protein pocket.