Popular repositories Loading

1. yarp yarp Public

   Savoie Group's Yet Another Reaction Program for high-thoughput chemical reaction characterization

   Jupyter Notebook 29 7

2. EGAT EGAT Public

   Edge-Featured Graph Attention Network (EGAT) implementation for reaction and molecular property prediction

   Python 13 1

3. hkmcmd hkmcmd Public

   Hybrid MD/MC simulation, with SEI degradation in mind.

   Python 6 4

4. MultiModalTransformer MultiModalTransformer Public

   Implementation of multimode transformer architecture used for graph2graph, spectra2graph, and graph+spectra2rgaph prediction tasks

   Python 5 2

5. yaks yaks Public

   A reaction network exploration algorithm

   3

6. COGA COGA Public

   A Genetic Algorithm which accepts structural and thermodynamic molecular data to parametrize CGMD force fields.

   Python 3