├── README.md ├── combining_model ├── composite.py ├── data │ ├── PTC │ │ ├── A.txt │ │ ├── PTC.txt │ │ ├── edge_labels.txt │ │ ├── graph_indicator.txt │ │ ├── graph_labels.txt │ │ ├── node_labels.txt │ │ └── node_labels_before.txt │ ├── PTC_FR │ │ ├── A.txt │ │ ├── edge_labels.txt │ │ ├── graph_indicator.txt │ │ ├── graph_labels.txt │ │ ├── node_labels.txt │ │ └── node_labels_before.txt │ └── PTC_MM │ │ ├── A.txt │ │ ├── edge_labels.txt │ │ ├── graph_indicator.txt │ │ ├── graph_labels.txt │ │ ├── node_labels.txt │ │ └── node_labels_before.txt ├── main.py └── utils │ ├── data_loader.py │ ├── model.py │ └── ops.py ├── dataset ├── MUTAG │ ├── A.txt │ ├── MUTAG.txt │ ├── edge_labels.txt │ ├── graph_indicator.txt │ ├── graph_labels.txt │ └── node_labels.txt ├── Mutagenicity │ ├── A.txt │ ├── Mutagenicity.txt │ ├── edge_labels.txt │ ├── graph_indicator.txt │ ├── graph_labels.txt │ └── node_labels.txt ├── NCI1 │ ├── A.txt │ ├── NCI1.txt │ ├── graph_indicator.txt │ ├── graph_labels.txt │ ├── node_labels.txt │ └── sample.txt ├── PROTEINS │ ├── A.txt │ ├── PROTEINS.txt │ ├── graph_indicator.txt │ ├── graph_labels.txt │ ├── node_attributes.txt │ ├── node_labels.txt │ └── sample ├── PTC_FR │ ├── A.txt │ ├── PTC_FR.txt │ ├── edge_labels.txt │ ├── graph_indicator.txt │ ├── graph_labels.txt │ ├── node_labels.txt │ └── node_labels_before.txt ├── PTC_MM │ ├── A.txt │ ├── PTC_MM.txt │ ├── edge_labels.txt │ ├── graph_indicator.txt │ ├── graph_labels.txt │ ├── node_labels.txt │ └── node_labels_before.txt └── PTC_MR │ ├── A.txt │ ├── PTC.txt │ ├── PTC_MR.txt │ ├── edge_labels.txt │ ├── graph_indicator.txt │ ├── graph_labels.txt │ ├── node_labels.txt │ └── node_labels_before.txt ├── environment.yml ├── main.py ├── main_molpcba.py ├── main_ogb_molhiv.py ├── preprocess.py ├── preprocess_hiv.py ├── preprocess_pcba.py ├── preprocessed_datasets ├── MUTAG ├── NCI1 ├── PROTEINS └── PTC_MR ├── result_MUTAG.txt ├── result_NCI1.txt ├── result_PROTEINS.txt ├── result_PTC_MR.txt └── utils ├── 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