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NVIDIA BioNeMo

Welcome to the NVIDIA BioNeMo Github Organization.

The repositories hosted here often accompany our publications and are released open source to the community to accelerate scientific innovation. Unless otherwise noted, the code is provided as-is and is not actively maintained.

Find out more about our research labs at research.nvidia.com/labs/dbr and research.nvidia.com and about our healthcare products at nvidia.com/en-us/industries/healthcare-life-sciences/.

Explore our pinned repositories below to see some of our featured projects!

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  1. bionemo-framework bionemo-framework Public

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

    Jupyter Notebook 755 154

  2. Proteina-Complexa 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 365 58

  3. la-proteina la-proteina Public

    A partially latent flow matching model for the joint generation of a protein’s amino acid sequence and full atomistic structure, including both the backbone and side chain.

    Python 294 38

  4. proteina proteina Public

    Proteina is a new large-scale flow-based protein backbone generator that utilizes hierarchical fold class labels for conditioning and relies on a tailored scalable transformer architecture.

    Python 262 37

  5. nvMolKit 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

  6. genmol genmol Public

    GenMol is a generative AI model for creating novel molecules. It utilizes masked discrete diffusion and fragment-based generation to create valid molecules, which are encoded in the SAFE molecular …

    Python 180 27

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