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1. boltzgen boltzgen Public

   BoltzGen: Toward Universal Binder Design

   Jupyter Notebook 998 242

2. EquiBind EquiBind Public

   EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

   Python 546 116

3. 3DInfomax 3DInfomax Public

   Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.

   Python 172 33

4. gcorso/DiffDock gcorso/DiffDock Public

   Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

   Python 1.5k 355

5. FlowSite FlowSite Public

   Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding Site Design"

   Python 106 9

6. dirichlet-flow-matching dirichlet-flow-matching Public

   Python 141 23