The Atomic Architects

All

18 repositories

DeNS
Public
[TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
molecular-dynamics computational-chemistry drug-discovery denoising-autoencoders force-fields geometric-deep-learning graph-neural-networks self-supervised-learning e3nn equivariant-graph-neural-network
Python
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MIT License
•2•25•0•0•Updated Dec 3, 2024Dec 3, 2024
atomicarchitects.github.io
Public
SCSS
•4•3•0•0•Updated Dec 1, 2024Dec 1, 2024
symphony
Public
[ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation
machine-learning molecular-modeling molecule-generation
Python
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MIT License
•4•7•1•2•Updated Dec 1, 2024Dec 1, 2024
e3nn_tetris
Public
Simple Tetris Network in Torch 2.0 + C++ inference
Python
•1•5•0•1•Updated Nov 25, 2024Nov 25, 2024
pyspectra
Public
Library for computing, inverting, and visualizing spectra of local atomic environments
Jupyter Notebook
•1•5•0•0•Updated Nov 22, 2024Nov 22, 2024
datasets
Public
3D datasets useful to the Atomic Architects!
Python
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MIT License
•0•6•0•0•Updated Nov 12, 2024Nov 12, 2024
RelaxedE3NN
Public
[GRaM at ICML'24] Relaxed Equivariant Graph Neural Networks
Jupyter Notebook
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MIT License
•1•1•0•0•Updated Nov 8, 2024Nov 8, 2024
equivariant-SBS
Public
Jupyter Notebook
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MIT License
•0•0•0•0•Updated Oct 25, 2024Oct 25, 2024
molmetrics
Public
Metrics for assessing 3D molecular structures.
Python
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MIT License
•0•5•1•0•Updated Sep 20, 2024Sep 20, 2024
equiformer_v2
Public
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
machine-learning deep-learning molecular-dynamics pytorch computational-chemistry computational-physics drug-discovery materials-science force-fields geometric-deep-learning
Python
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MIT License
•29•224•13•1•Updated Jul 31, 2024Jul 31, 2024
PriceofFreedom
Public
[GRaM at ICML'24] The Price of Freedom: Exploring Tradeoffs between Expressivity and Computational Efficiency in Equivariant Tensor Products
machine-learning symmetry tensor-product equivariance
Jupyter Notebook
•0•6•0•0•Updated Jul 31, 2024Jul 31, 2024
equiformer
Public
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
machine-learning deep-learning molecular-dynamics pytorch computational-chemistry drug-discovery materials-science force-fields geometric-deep-learning graph-neural-networks
Python
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MIT License
•40•215•9•1•Updated Jul 27, 2024Jul 27, 2024
BasisLib
Public
Your favorite basis functions for equivariant models in one place. Code borrowed from e3x
Python
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MIT License
•2•4•2•0•Updated Jun 20, 2024Jun 20, 2024
Symmetry-Breaking-Discovery
Public
Jupyter Notebook
•2•8•0•0•Updated Jun 12, 2024Jun 12, 2024
Equivariant-CNNs-Tutorial
Public
Jupyter Notebook
•1•1•0•0•Updated Apr 20, 2024Apr 20, 2024
FusionFail
Public
Profile showing 3 layers of NequIP using e3nn-jax
Python
•0•0•0•0•Updated Apr 3, 2024Apr 3, 2024
phonax
Public
Jupyter Notebook
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MIT License
•2•16•1•0•Updated Mar 18, 2024Mar 18, 2024
e3nn
Public
A modular framework for neural networks with Euclidean symmetry
Python
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Other
•149•3•0•0•Updated Feb 12, 2024Feb 12, 2024