Stockholm University

Cryo-EM density enhancement for protein-ligand binding sites, sharpening weak ligand maps with a 3D Swin-Conv UNet trained on 6,511 complexes.

Flow-matching model that jointly samples 3D de novo molecules and several low-energy conformers, extending to pocket-conditioned ligand design.

GPCR structure prediction and peptide design model that generates linear and cyclic peptide agonists carrying noncanonical amino acids, zero-shot.

Energy-based flow matching for 3D molecular structure, using an idempotent predict-and-refine map for protein backbone generation and ligand docking.

De novo protein backbone design conditioned on a target per-residue flexibility profile, with SE(3)-equivariant flow matching and MD validation.

Protein structure prediction and peptide binder design model covering the 20 canonical amino acids plus 29 noncanonical residues.

Protein conformational ensemble generator conditioned on backbone geometry alone, sampling MD-like dynamics without MSAs or a folding model.