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1. facebookresearch/fairchem facebookresearch/fairchem Public

   FAIR Chemistry's library of machine learning methods for chemistry

   Python 1.1k 297

2. Radical-AI/torch-sim Radical-AI/torch-sim Public

   Torch-native, batchable, atomistic simulation

   Python 210 22

3. AdsorbDiff AdsorbDiff Public

   [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion

   Python 15

4. JMP JMP Public

   Forked from facebookresearch/JMP

   Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.

   Python

5. torch_emt torch_emt Public

   PyTorch implementation of EMT potential

   Python 2 1

6. TextWorld-Neural-Algorithmic-Reasoning TextWorld-Neural-Algorithmic-Reasoning Public

   Forked from HekpoMaH/Neural-Bipartite-Matching

   Jupyter Notebook 1