Molecular geometric deep learning
- torch 1.4.1
- torch-cluster 1.5.4
- torch-geometric 2.0.4
- torch-scatter 2.0.4
- torch-sparse 0.6.1
- torch-spline-conv 1.2.0
- numpy 1.21.6
- pandas 0.24.2
- sklearn 0.20.3
- Running the creat_data_DC.py file will generate three .pt files for training set, test set and validation set in the data folder for the downstream graph neural network model.
- Run the training_GCN.py file to get the results directly.
If you have any questions or comments, please feel free to email Cong Shen (cshen[at]hnu[dot]edu[dot]cn) and/or Jiawei Luo (luojiawei[at]hnu[dot]edu[dot]cn) and/or Kelin Xia(xiakelin[at]ntu[dot]edu[dot]sg).