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1. facebookresearch/wt-asbs facebookresearch/wt-asbs Public

   Code for “Enhancing Diffusion-Based Sampling with Molecular Collective Variables"

   Python 23 2

2. learningmatter-mit/liflow learningmatter-mit/liflow Public

   Flow matching for accelerated simulation of atomic transport

   Python 69 5

3. learningmatter-mit/alchemical-mlip learningmatter-mit/alchemical-mlip Public

   Alchemical machine learning interatomic potentials

   Jupyter Notebook 36 7

4. learningmatter-mit/mepin learningmatter-mit/mepin Public

   Transferable learning of reaction pathways

   Python 10 1

5. reaction-translation reaction-translation Public

   organic chemistry reaction prediction using NMT

   Jupyter Notebook 32 10

6. facebookresearch/fairchem facebookresearch/fairchem Public

   FAIR Chemistry's library of machine learning methods for chemistry

   Python 2.2k 496