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1. NewtonNet NewtonNet Public

   A Newtonian message passing network for deep learning of interatomic potentials and forces

   Python 45 16

2. CSpred CSpred Public

   UCBShift is a program for predicting chemical shifts for backbone atoms and β-carbon of a protein in solution. It utilizes a machine learning module that makes predictions from features extracted f…

   Jupyter Notebook 22 8

3. 3D-DenseNet-ChemShift 3D-DenseNet-ChemShift Public

   Python 3 2

4. X-EISD X-EISD Public

   X-EISD – Extended Experimental Inferential Structure Determination

   Python 3 2

5. cool-walking cool-walking Public

   Python 1