Projects in Awesome Lists by atomicarchitects
A curated list of projects in awesome lists by atomicarchitects .
https://github.com/atomicarchitects/equiformer_v2
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
ai-for-science catalyst-design computational-chemistry computational-physics deep-learning drug-discovery e3nn equivariant-graph-neural-network equivariant-neural-networks force-fields geometric-deep-learning graph-neural-networks interatomic-potentials machine-learning materials-science molecular-dynamics pytorch
Last synced: 17 Jan 2026
https://github.com/atomicarchitects/equiformer
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
ai-for-science catalyst-design computational-chemistry deep-learning drug-discovery e3nn equivariant-graph-neural-network equivariant-neural-networks force-fields geometric-deep-learning graph-neural-networks interatomic-potentials machine-learning materials-science molecular-dynamics pytorch
Last synced: 17 Jan 2026
https://github.com/atomicarchitects/symphony
[ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation
machine-learning molecular-modeling molecule-generation
Last synced: 17 Jan 2026
https://github.com/atomicarchitects/molmetrics
Metrics for assessing 3D molecular structures.
Last synced: 17 Jan 2026
https://github.com/atomicarchitects/datasets
3D datasets useful to the Atomic Architects!
Last synced: 17 Jan 2026
https://github.com/atomicarchitects/pyspectra
Library for computing, inverting, and visualizing spectra of local atomic environments
Last synced: 17 Jan 2026
https://github.com/atomicarchitects/e3nn_tetris
Simple Tetris Network in Torch 2.0 + C++ inference
Last synced: 17 Jan 2026
https://github.com/atomicarchitects/relaxede3nn
[GRaM at ICML'24] Relaxed Equivariant Graph Neural Networks
Last synced: 17 Jan 2026
https://github.com/atomicarchitects/bond-predictor
A simple bond predictor for 3D geometries
Last synced: 17 Jan 2026
https://github.com/atomicarchitects/fusionfail
Profile showing 3 layers of NequIP using e3nn-jax
Last synced: 17 Jan 2026