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1–12 of 12 · Most stars

Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more

Official repository for the Boltz biomolecular interaction models

  • binding-prediction
  • drug-discovery
  • protein-structure

Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.

  • alphafold3
  • docking
  • drug-design
  • drug-discovery