Max Planck Institute of Biochemistry

Discrete flow generative model over fragmented SMILES for de novo, fragment-constrained, and property-optimized small-molecule drug design.

Peptide-MHC structure prediction by SE(3)-equivariant diffusion, sampling 10 Cα conformations in under 6 seconds at 0.45 Å best-of-10 RMSD.

Autoregressive graph generator that flattens molecules into token sequences, letting a decoder-only transformer sample valid structures in one pass.

Peptide-spectrum match rescoring for proteomics, scoring a full MS/MS spectrum against a candidate peptide without training on decoy sequences.

Structure-based RNA virtual screening that scores small molecules against a binding site's base-pairing graph, around 10,000x faster than docking.