Equiformer

Improved equivariant Transformer for 3D atomic graphs (ICLR2024)

Scaling efficient, expressive, and general SE(3)-equivariant graph attention transformers for atomic systems and machine-learned interatomic potentials (MIT License, 2026)

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)

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)

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

Deep learning library for Chemistry based on Tensorflow