A Machine Learning Approach to Atom Typing in Molecular Mechanics Force Fields

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.idea		.idea
.gitignore		.gitignore
LICENSE.md		LICENSE.md
README.md		README.md
environment.yml		environment.yml
job.sh		job.sh
mols.smi		mols.smi
pre.sh		pre.sh
preprocessing_gcn.ipynb		preprocessing_gcn.ipynb
training_gcn.ipynb		training_gcn.ipynb

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