Learning Graph-Level Representation for Drug Discovery

Benchmark Model Rank Results
drug-discovery-on-hiv-datasetGraphConv + dummy super node + focal loss#1AUC: 0.851
drug-discovery-on-muvGraphConv + dummy super node#2AUC: 0.845
drug-discovery-on-tox21GraphConv + dummy super node#4AUC: 0.854
drug-discovery-on-toxcastGraphConv + dummy super node#2AUC: 0.768