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1. scikit-learn-contrib/scikit-matter scikit-learn-contrib/scikit-matter Public

   A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities

   Python 87 23

2. lab-cosmo/chemiscope lab-cosmo/chemiscope Public

   An interactive structure/property explorer for materials and molecules

   TypeScript 157 40

3. lab-cosmo/kernel-tutorials lab-cosmo/kernel-tutorials Public

   A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling

   Jupyter Notebook 23 10

4. cersonsky-lab/unsupervised-ml cersonsky-lab/unsupervised-ml Public

   This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"

   Jupyter Notebook 14

5. cersonsky-lab/AniSOAP cersonsky-lab/AniSOAP Public

   Library for computing anisotropy extension to SOAP descriptors

   Jupyter Notebook 11 1

6. icomse/5th_workshop_MachineLearning icomse/5th_workshop_MachineLearning Public

   Public GitHub repository for 5th i-CoMSE workshop on Machine Learning for Molecular Science

   Jupyter Notebook 7 5