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NVIDIA Digital Biology Research

Welcome to the NVIDIA Digital Biology Research 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/clara/biopharma and nvidia.com/clara/genomics.

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

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  1. 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 133 11

  2. boltz-cp boltz-cp Public

    Context Parallelism Code for Boltz-2

    Python 18 1

  3. nvQSP nvQSP Public

    GPU-accelerated Quantitative Systems Pharmacology (QSP) ODE solvers.

    4

  4. RNAPro RNAPro Public

    RNAPro is a state-of-the-art RNA 3D folding model developed in collaboration with the hosts and winners of the Stanford RNA 3D Folding Kaggle competition.

    Python 71 15

  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 240 20

  6. CodonFM CodonFM Public

    A family of codon-resolution language models trained on 130 million protein-coding sequences from over 20,000 species.

    Python 66 11

Repositories

Showing 10 of 16 repositories
  • 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.

    NVIDIA-Digital-Bio/Proteina-Complexa’s past year of commit activity
    Python 133 11 1 0 Updated Mar 17, 2026
  • nvMolKit Public

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

    NVIDIA-Digital-Bio/nvMolKit’s past year of commit activity
    Cuda 240 20 8 1 Updated Mar 16, 2026
  • KERMT Public

    KERMT is a pretrained graph neural network model for molecular property prediction.

    NVIDIA-Digital-Bio/KERMT’s past year of commit activity
    Python 65 Apache-2.0 11 2 1 Updated Mar 16, 2026
  • boltz-cp Public

    Context Parallelism Code for Boltz-2

    NVIDIA-Digital-Bio/boltz-cp’s past year of commit activity
    Python 18 1 0 0 Updated Mar 16, 2026
  • nvQSP Public

    GPU-accelerated Quantitative Systems Pharmacology (QSP) ODE solvers.

    NVIDIA-Digital-Bio/nvQSP’s past year of commit activity
    4 0 0 0 Updated Mar 15, 2026
  • RNAPro Public

    RNAPro is a state-of-the-art RNA 3D folding model developed in collaboration with the hosts and winners of the Stanford RNA 3D Folding Kaggle competition.

    NVIDIA-Digital-Bio/RNAPro’s past year of commit activity
    Python 71 Apache-2.0 15 0 0 Updated Jan 17, 2026
  • 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 representation.

    NVIDIA-Digital-Bio/genmol’s past year of commit activity
    Python 162 25 0 0 Updated Jan 14, 2026
  • ReaSyn Public

    ReaSyn is a model for predicting a molecule's synthesis pathway, reaction steps from building blocks to final product(s), using an encoder-decoder Transformer and a Chain-of-Reaction (CoR) notation.

    NVIDIA-Digital-Bio/ReaSyn’s past year of commit activity
    Python 84 Apache-2.0 12 1 0 Updated Jan 11, 2026
  • avgflow Public

    Official code repository for the paper titled "Efficient Molecular Conformer Generation with SO(3) Averaged Flow-Matching and Reflow" (ICML 2025)

    NVIDIA-Digital-Bio/avgflow’s past year of commit activity
    Python 14 0 1 0 Updated Jan 8, 2026
  • cuik-molmaker Public

    cuik-molmaker is a specialized package designed for molecular featurization, converting chemical structures into formats that can be effectively used as inputs for deep learning models, particularly graph neural networks (GNNs).

    NVIDIA-Digital-Bio/cuik-molmaker’s past year of commit activity
    C++ 28 1 0 0 Updated Nov 5, 2025

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