8000 mshuaibii (Muhammed Shuaibi) / Starred · GitHub
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FAIR Chemistry's library of machine learning methods for chemistry

Python 1,062 295 Updated May 12, 2025

Workflow for creating and analyzing the Open Catalyst Dataset

Python 107 33 Updated Feb 5, 2025

Corresponding dataset and tools for the AdsorbML manuscript.

Jupyter Notebook 40 6 Updated Feb 5, 2025

FireWorks and Atomate Tutorial

Jupyter Notebook 8 2 Updated Jan 25, 2023

Open source code for AlphaFold 2.

63E5 Python 13,487 2,391 Updated Mar 18, 2025

A library for graph deep learning research

Python 1,953 286 Updated Jul 15, 2024

Einsum optimization using opt_einsum and PyTorch FX graph rewriting

Python 21 5 Updated Mar 17, 2022

NequIP is a code for building E(3)-equivariant interatomic potentials

Python 726 156 Updated May 8, 2025

⏰ AI conference deadline countdowns

JavaScript 5,828 1,017 Updated Sep 15, 2024

Tensors and Dynamic neural networks in Python with strong GPU acceleration

Python 89,864 24,132 Updated May 13, 2025

AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch

C++ 60 35 Updated Jul 16, 2023
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