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  1. google-deepmind/alphafold3 google-deepmind/alphafold3 Public

    AlphaFold 3 inference pipeline.

    Python 8.1k 1.2k

  2. jwohlwend/boltz jwohlwend/boltz Public

    Official repository for the Boltz biomolecular interaction models

    Python 4k 831

  3. baker-laboratory/RoseTTAFold-All-Atom baker-laboratory/RoseTTAFold-All-Atom Public

    Python 809 143

  4. NVIDIA/bionemo-framework NVIDIA/bionemo-framework Public

    BioNeMo Framework: For building and adapting AI models in drug discovery at scale

    Jupyter Notebook 753 153

  5. NVIDIA-Digital-Bio/Proteina-Complexa NVIDIA-Digital-Bio/Proteina-Complexa Public

    Generative model for protein binder design for protein and small molecule targets. Combines a pretrained flow-based generative model (built on La-Proteina) with inference-time optimization.

    Python 364 58

  6. NVIDIA-Digital-Bio/nvMolKit NVIDIA-Digital-Bio/nvMolKit Public

    A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, and geometry relaxation.

    Cuda 259 24