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1. coarse-graining/cgnet coarse-graining/cgnet Public

   learning coarse-grained force fields

   Python 65 29

2. qml qml Public

   Forked from qmlcode/qml

   QML: Quantum Machine Learning

   Python

3. atomistic-machine-learning/schnetpack atomistic-machine-learning/schnetpack Public

   SchNetPack - Deep Neural Networks for Atomistic Systems

   Python 904 249

4. pocketoptimizer pocketoptimizer Public

   Forked from Hoecker-Lab/pocketoptimizer

   Binding pocket optimization based on force fields and docking scoring functions

   Rich Text Format

5. GDSC23 GDSC23 Public

   Capgemini Global Data Science Challenge 2023 | Biodiversity Buzz | Solution of the team "It is a bug"

   Jupyter Notebook 6 5

6. Graph2Structure Graph2Structure Public

   Python 1