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.gitignore
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.idea
*.mat
*.txt
*.zip
/training/results/*/*/*.npz
/training/results/*/*/scaler*.npz
/training/results/*/*/*.pickle
/training/results/*/*/*.png
/training/results/*/*/scaler_*
/training/results/*/*/*.keras
/training/results/*/*/scaler_*.json
/training/results/*/*/*.weights.h5
/develop/
build
dist
kgcnn.egg-info
/legacy/
/training/.ipynb_checkpoints/
/training/results/*/*/model*/*
/notebooks/ExampleMol/
/notebooks/ExampleMol/*
/notebooks/ExampleQM/*
/notebooks/ExampleQM
/notebooks/ExampleCrystal
/notebooks/ExampleCrystal/*
/notebooks/kt_dmpnn
/notebooks/kt_dmpnn/*
/notebooks/gcn_explain_*.png
/notebooks/.ipynb_checkpoints
/notebooks/graph_explanation/.ipynb_checkpoints
/notebooks/docs/.ipynb_checkpoints/
/notebooks/docs/Example.kgcnn.pickle
/docs/source/.ipynb_checkpoints/
/docs/source/Dataset/
/docs/source/Example.kgcnn.pickle
/notebooks/graph_explanation/gcn_explain_loss_cora.png
/notebooks/graph_explanation/gcn_explain_mutag.png
/notebooks/graph_explanation/gcn_explain_mutag_2.png
/notebooks/graph_explanation/gcn_explain_mutag_3.png
/docs/source/DatasetQM/
/docs/source/DatasetTUD/
/docs/source/DatasetMol/
/docs/source/DatasetCrystal/
/docs/source/model_energy_force/
__pycache__
/notebooks/qm7/
/notebooks/Schnet_qm7_loss.png
/notebooks/esol/
/notebooks/DMPNN_ESOL_predict.png
/notebooks/DMPNN_esol_loss.png
/docs/source/GIN_ESOL_predict.png
/docs/source/GIN_esol_loss.png
/notebooks/HDNNP2nd_freesolv_loss.png