ChemistryAtlas Code
jparkhill/TensorMol
Molecular simulation and atomistic MLGitHubsource codechemistryforce-fieldmachine-learningmeta-dynamicsmolecular-dynamicsmolecular-simulationmoleculesmonte-carloneural-network
Tensorflow + Molecules = TensorMol
Why it is useful: Molecular simulation and atomistic ML repository for chemistry, cheminformatics, molecular ML, simulation, synthesis, or drug discovery workflows.
GitHub signals: 277 stars, 73 forks, primary language: Python.
Homepage: http://blogs.nd.edu/parkhillgroup
Citation: GitHub repository: jparkhill/TensorMol