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1. jwohlwend/boltz jwohlwend/boltz Public

   Official repository for the Boltz biomolecular interaction models

   Python 3.8k 772

2. DiffDock DiffDock Public

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

   Python 1.5k 347

3. torsional-diffusion torsional-diffusion Public

   Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)

   Python 281 46

4. particle-guidance particle-guidance Public

   Implementation of Particle Guidance: non-I.I.D. Diverse Sampling with Diffusion Models

   Python 78 3

5. lukecavabarrett/pna lukecavabarrett/pna Public

   Implementation of Principal Neighbourhood Aggregation for Graph Neural Networks in PyTorch, DGL and PyTorch Geometric

   Python 356 53

6. disco-diffdock disco-diffdock Public

   Code for the paper DisCo-Diff: Enhancing Continuous Diffusion Models with Discrete Latents, ICML 2024

   Python 93 4