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1. EquiBind EquiBind Public

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

   Python 482 109

2. 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 155 31

3. gcorso/DiffDock gcorso/DiffDock Public

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

   Python 1.1k 265

4. 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 88 7

5. protein-localization protein-localization Public

   Using Transformer protein embeddings with a linear attention mechanism to make SOTA de-novo predictions for the subcellular location of proteins 🔬

   Jupyter Notebook 55 9

6. igashov/DiffLinker igashov/DiffLinker Public

   DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design

   Python 304 44