nvidia/NV-KERMT-70M-v2

E(3)-equivariant neural network interatomic potentials achieving DFT accuracy with up to 1000× less training data than invariant models, foundational architecture behind MACE and Allegro (Harvard, MIT, Nature Communications 2022)

DGL-LifeSci is a [DGL](https://www.dgl.ai/)-based package for various applications in life science with graph neural network.

NVIDIA's open-source platform for building and adapting biological AI models at scale, bundling ESM-2, Geneformer, MolMIM and DNA embedding models with recipes for single-GPU to multi-node training (2025)

OpenChem is a deep learning toolkit for Computational Chemistry with PyTorch backend.

Interaction Fingerprints for protein-ligand complexes and more.

Highly scalable equivariant deep learning interatomic potentials enabling million-atom molecular dynamics simulations with ab initio accuracy, building on E(3)-equivariant architectures for large-scale atomistic modeling (mir-group, MIT License, 480+ stars)