A Hypergraph Convolutional Neural Network for Molecular Properties Prediction using Functional Group [paper]
dgl 0.5.3
dgllife 0.2.6
networkx 2.5
torch 1.7.0
scikit-learn 0.22.1
RDKit
Datasets can be found in: https://bit.ly/34wuwJo
molhgcn_classification.py
andmolhgcn_regression.py
are for the classification and regression tasks of MolHGCN respectively.ablation_classification_atom.py
andablation_regression_atom.py
are for the MolHGCN-AtomGC experiments in Section 4.2.1 respectively.ablation_classification_fg.py
andablation_regression_fg.py
are for the MolHGCN-FuncGC experiments in Section 4.2.1 respectively.