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    23 repositories

    • nvMolKit

      Public
      A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, and geometry relaxation.
      Cuda
      •27•273•9•2•Updated Aug 30, 2026Aug 30, 2026

    • bionemo-recipes

      Public
      BioNeMo Recipes: For building and adapting AI models in drug discovery at scale
      machine-learninggpupytorch
      machine-learninggpupytorchdrug-discovery
      Python
      •177•848•36•198•Updated Aug 29, 2026Aug 29, 2026

    • 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…
      Python
      •
      Other
      •73•420•24•7•Updated Aug 27, 2026Aug 27, 2026

    • bionemo-agent-toolkit

      Public
      Turn any agent into a life science expert with NVIDIA BioNeMo skills.
      Python
      •
      Other
      •65•438•1•4•Updated Aug 27, 2026Aug 27, 2026

    • KERMT

      Public
      KERMT is a pretrained graph neural network model for molecular property prediction.
      gnnadmet
      gnnadmet
      Python
      •
      Apache License 2.0
      •17•96•4•0•Updated Aug 26, 2026Aug 26, 2026

    • FourierD3

      Public
      FourierD3 accelerated - software accompanying the manuscript
      Rust
      •
      Apache License 2.0
      •0•0•0•0•Updated Aug 21, 2026Aug 21, 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 …
      C++
      •5•36•0•1•Updated Aug 13, 2026Aug 13, 2026

    • nvSubquadratic

      Public
      NVIDIA's PyTorch-native library for subquadratic alternatives to attention on multi-dimensional data, with optimized FFT-convolution CUDA kernels.
      Python
      •
      Apache License 2.0
      •2•10•0•7•Updated Aug 10, 2026Aug 10, 2026

    • nvQSP

      Public
      GPU-accelerated Quantitative Systems Pharmacology (QSP) ODE solvers.
      Python
      •
      Other
      •1•17•0•0•Updated Aug 5, 2026Aug 5, 2026

    • nvDock

      Public
      nvDock is a diffusion-based model for molecular pocket docking, designed for cases where the protein binding pocket is known in advance. This all-atom version m…
      Python
      •
      Other
      •0•0•0•0•Updated Jul 30, 2026Jul 30, 2026

    • JEPA-DNA

      Public
      The code for JEPA-DNA implements a genomic foundation model that combines generative pretraining with a joint-embedding predictive objective, enabling the model…
      Python
      •
      Apache License 2.0
      •3•28•0•0•Updated Jul 22, 2026Jul 22, 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 a…
      Python
      •
      Apache License 2.0
      •16•113•1•3•Updated Jul 18, 2026Jul 18, 2026

    • boltz-cp

      Public
      Context Parallelism Code for Boltz-2
      Python
      •
      Other
      •7•54•1•0•Updated Jul 16, 2026Jul 16, 2026

    • .github

      Public
      0•0•0•0•Updated Jun 5, 2026Jun 5, 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.
      Python
      •
      Apache License 2.0
      •20•94•1•0•Updated Jun 5, 2026Jun 5, 2026

    • warpKAN

      Public
      A high-performance GPU-accelerated library for Kolmogorov-Arnold Networks (KANs) built with NVIDIA Warp, featuring efficient B-spline evaluation and support for…
      Jupyter Notebook
      •
      Other
      •0•3•0•0•Updated Apr 13, 2026Apr 13, 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, whi…
      Python
      •35•198•1•1•Updated Jan 14, 2026Jan 14, 2026

    • avgflow

      Public
      Official code repository for the paper titled "Efficient Molecular Conformer Generation with SO(3) Averaged Flow-Matching and Reflow" (ICML 2025)
      Python
      •
      Other
      •1•16•1•0•Updated Jan 8, 2026Jan 8, 2026

    • CodonFM

      Public
      A family of codon-resolution language models trained on 130 million protein-coding sequences from over 20,000 species.
      Python
      •
      Apache License 2.0
      •16•90•0•0•Updated Nov 1, 2025Nov 1, 2025

    • dualbind

      Public
      DualBind is a 3D structure-based deep learning model with a dual-loss framework for accurate and fast protein-ligand binding affinity prediction.
      Python
      •
      Other
      •4•25•0•0•Updated Oct 21, 2025Oct 21, 2025

    • 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…
      Python
      •38•309•9•2•Updated Sep 23, 2025Sep 23, 2025

    • 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 scala…
      Python
      •
      Other
      •38•272•7•0•Updated Jul 24, 2025Jul 24, 2025

    • megalodon

      Public
      Megalodon
      Python
      •13•24•0•0•Updated Jul 22, 2025Jul 22, 2025
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