├── LICENSE ├── README.md ├── models ├── dgl │ ├── aggregators.py │ ├── pna_layer.py │ └── scalers.py ├── layers.py ├── pytorch │ ├── gat │ │ └── layer.py │ ├── gcn │ │ └── layer.py │ ├── gin │ │ └── layer.py │ ├── gnn_framework.py │ └── pna │ │ ├── aggregators.py │ │ ├── layer.py │ │ └── scalers.py └── pytorch_geometric │ ├── aggregators.py │ ├── example.py │ ├── pna.py │ └── scalers.py ├── multitask_benchmark ├── README.md ├── datasets_generation │ ├── graph_algorithms.py │ ├── graph_generation.py │ └── multitask_dataset.py ├── images │ ├── architecture.png │ ├── multitask_results.png │ ├── realworld_results.png │ ├── results.png │ └── symbol.png ├── requirements.txt ├── train │ ├── gat.py │ ├── gcn.py │ ├── gin.py │ ├── mpnn.py │ └── pna.py └── util │ ├── train.py │ └── util.py └── realworld_benchmark ├── README.md ├── configs ├── molecules_graph_classification_PNA_HIV.json ├── molecules_graph_regression_pna_ZINC.json ├── superpixels_graph_classification_pna_CIFAR10.json └── superpixels_graph_classification_pna_MNIST.json ├── data ├── HIV.py ├── download_datasets.sh ├── molecules.py └── superpixels.py ├── docs └── setup.md ├── environment_cpu.yml ├── environment_gpu.yml ├── main_HIV.py ├── main_molecules.py ├── main_superpixels.py ├── models ├── nets ├── HIV_graph_classification │ └── pna_net.py ├── gru.py ├── mlp_readout_layer.py ├── molecules_graph_regression │ └── pna_net.py └── superpixels_graph_classification │ └── pna_net.py └── train ├── metrics.py ├── train_HIV_graph_classification.py ├── train_molecules_graph_regression.py └── train_superpixels_graph_classification.py /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lukecavabarrett/pna/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 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