├── .gitignore ├── README.md ├── blitz ├── __init__.py ├── examples │ ├── bayesian_LeNet_mnist.py │ ├── bayesian_linear_mnist.py │ └── bayesian_regression_boston.py ├── losses │ ├── __init__.py │ ├── kl_divergence.py │ └── tests │ │ ├── __init__.py │ │ └── kl_divergence_test.py ├── modules │ ├── __init__.py │ ├── base_bayesian_module.py │ ├── conv2d_bayesian_layer.py │ ├── linear_bayesian_layer.py │ ├── tests │ │ ├── __init__.py │ │ ├── base_bayesian_module_test.py │ │ ├── conv2d_bayesian_layer_test.py │ │ ├── linear_bayesian_layer_test.py │ │ └── weight_sampler_test.py │ └── weight_sampler.py ├── run_tests.sh └── utils │ ├── __init__.py │ ├── tests │ ├── __init__.py │ └── variational_estimator_test.py │ └── variational_estimator.py ├── configs ├── dmpnn_tox21.json ├── gat_bace.json ├── gat_bbbp.json ├── gat_hiv.json ├── gat_tox21.json ├── gated_gcn_bace.json ├── gated_gcn_bbbp.json ├── gated_gcn_hiv.json ├── gated_gcn_tox21.json ├── gcn_bace.json ├── gcn_bbbp.json ├── gcn_hiv.json ├── gcn_tox21.json ├── ggnn_bace.json ├── ggnn_bbbp.json ├── ggnn_hiv.json ├── ggnn_tox21.json ├── gin_bace.json ├── gin_bbbp.json ├── gin_hiv.json ├── gin_tox21.json ├── graph_sage_bace.json ├── graph_sage_bbbp.json ├── graph_sage_hiv.json └── graph_sage_tox21.json ├── data ├── data.py ├── datasets │ ├── BACE.csv │ ├── BBBP.csv │ ├── HIV.csv │ └── tox21_mnet.csv ├── molecules.py ├── script_download_datasets.sh └── splitters.py ├── environment_cpu.yml ├── environment_gpu.yml ├── layers ├── base_net.py ├── gat_bbp_layer.py ├── gat_layer.py ├── gated_gcn_bbp_layer.py ├── gated_gcn_layer.py ├── gcn_bbp_layer.py ├── gcn_layer.py ├── gin_bbp_layer.py ├── gin_layer.py ├── graphsage_bbp_layer.py ├── graphsage_layer.py ├── linear_bayesian_layer.py ├── mlp_readout_bbp_layer.py ├── mlp_readout_layer.py ├── node_apply_bbp_layer.py ├── node_apply_layer.py ├── sage_aggregator_bbp_layer.py └── sage_aggregator_layer.py ├── main_classification.ipynb ├── main_classification.py ├── main_tox21.ipynb ├── main_tox21.py ├── nets └── molecules_graph_regression │ ├── gat_bbp_net.py │ ├── gat_net.py │ ├── gated_gcn_bbp_net.py │ ├── gated_gcn_net.py │ ├── gcn_bbp_net.py │ ├── gcn_net.py │ ├── gin_bbp_net.py │ ├── gin_net.py │ ├── graphsage_bbp_net.py │ ├── graphsage_net.py │ ├── load_bbp_net.py │ └── load_net.py ├── pipeline.py ├── pipeline_sgld.py ├── pipeline_swa.py ├── pipeline_swag.py ├── train ├── metrics.py ├── train_molecules_graph_classification.py ├── train_molecules_graph_classification_bbp.py └── train_molecules_graph_classification_sgld.py └── utils ├── notebook_utils.py ├── sgld_optimizers.py ├── swa_utils.py ├── swag.py ├── swag_utils.py └── utils.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/AITRICS/mol_reliable_gnn/HEAD/.gitignore -------------------------------------------------------------------------------- /README.md: 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