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1. chemprop chemprop Public

   Forked from chemprop/chemprop

   Message Passing Neural Networks for Molecule Property Prediction

   Jupyter Notebook 3

2. RMG-database RMG-database Public

   Forked from ReactionMechanismGenerator/RMG-database

   The database of chemical parameters used with Reaction Mechanism Generator

   Python

3. RMG-Py RMG-Py Public

   Forked from ReactionMechanismGenerator/RMG-Py

   Python version of the amazing Reaction Mechanism Generator (RMG).

   Python

4. rigr rigr Public

   Jupyter Notebook 4

5. JacksonBurns/chemeleon JacksonBurns/chemeleon Public

   CheMeleon Descriptor-based Foundation Model

   Jupyter Notebook 124 16

6. srijitseal/polaris srijitseal/polaris Public

   Polaris Generalisation Paper

   Python 2 1