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

Python 1,468 323 Updated May 31, 2025

Workflow for creating and analyzing the Open Catalyst Dataset

Python 108 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.

Python 13,552 2,405 Updated Mar 18, 2025

A library for graph deep learning research

Python 1,957 287 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 734 158 Updated Jun 1, 2025

⏰ AI conference deadline countdowns

JavaScript 5,844 1,024 Updated Sep 15, 2024

Tensors and Dynamic neural networks in Python with strong GPU acceleration

Python 90,447 24,303 Updated Jun 1, 2025

AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch

C++ 60 35 Updated Jul 16, 2023
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