SigmaFlow: Riemannian Flow Matching for Generative Protein–Ligand Docking
MSc dissertation · University of Oxford · 2026
Supervisor: Prof. Garrett M. Morris
Can a docking model use a fixed inference budget more effectively by generating more candidate poses with fewer integration steps? I developed a Riemannian flow-matching variant of SigmaDock, generating ligand poses conditioned on a protein binding pocket. The model uses geodesic training paths for translations and rotations of rigid molecular fragments.
I implemented and evaluated two model variants against a retrained diffusion baseline. The experiments study the trade-off between integration accuracy and candidate exploration, and show how pose diversity and selection between competing binding modes affect docking success.
Ongoing: I am continuing development with Prof. Morris and preparing a manuscript based on the dissertation.