├── .gitignore ├── Alchemy ├── README.md ├── baseline_gin.py ├── main_alchemy.py ├── setup.sh ├── sign_net │ ├── __init__.py │ ├── model.py │ ├── model_utils │ │ ├── __init__.py │ │ ├── elements.py │ │ ├── masked_layers.py │ │ ├── pyg_gnn_wrapper.py │ │ └── transformer_module.py │ ├── sign_net.py │ └── transform.py ├── test_al_10.index ├── train_al_10.index └── val_al_10.index ├── GINESignNetPyG ├── README.md ├── core │ ├── __init__.py │ ├── config.py │ ├── log.py │ ├── model.py │ ├── model_utils │ │ ├── __init__.py │ │ ├── elements.py │ │ ├── masked_layers.py │ │ ├── pyg_gnn_wrapper.py │ │ └── transformer_module.py │ ├── sign_net.py │ ├── train.py │ └── transform.py └── train │ ├── config │ └── zinc.yaml │ └── zinc.py ├── GraphPrediction ├── README.md ├── configs │ ├── gat │ │ ├── GAT_ZINC_LapPE.json │ │ ├── GAT_ZINC_LapPE_signinv_GIN.json │ │ └── GAT_ZINC_NoPE.json │ ├── gatedgcn │ │ ├── GatedGCN_ZINC_LapPE.json │ │ ├── GatedGCN_ZINC_LapPE_abs.json │ │ ├── GatedGCN_ZINC_LapPE_can.json │ │ ├── GatedGCN_ZINC_LapPE_signinv_GIN.json │ │ ├── GatedGCN_ZINC_LapPE_signinv_GIN_mask.json │ │ └── GatedGCN_ZINC_NoPE.json │ ├── gin │ │ ├── GIN_ZINC_LapPE.json │ │ ├── GIN_ZINC_LapPE_signinv_GIN.json │ │ └── GIN_ZINC_NoPE.json │ ├── pna │ │ ├── PNA_ZINC_LapPE.json │ │ ├── PNA_ZINC_LapPE_signinv_GIN.json │ │ ├── PNA_ZINC_LapPE_signinv_GIN_mask.json │ │ └── PNA_ZINC_NoPE.json │ └── transformer │ │ ├── Transformer_ZINC_LapPE.json │ │ ├── Transformer_ZINC_LapPE_signinv_GIN.json │ │ ├── Transformer_ZINC_LapPE_signinv_GIN_masked.json │ │ └── Transformer_ZINC_NoPE.json ├── data │ ├── data.py │ ├── molecules.py │ ├── molecules │ │ ├── test.index │ │ ├── train.index │ │ └── val.index │ └── script_download_ZINC.sh ├── layers │ ├── deepsigns.py │ ├── gatedgcn_layer.py │ ├── gnns.py │ ├── mlp.py │ ├── mlp_readout_layer.py │ ├── pna_layer.py │ ├── pna_utils.py │ └── transformer.py ├── main_ZINC_graph_regression.py ├── nets │ └── ZINC_graph_regression │ │ ├── gat_net.py │ │ ├── gatedgcn_net.py │ │ ├── gin_net.py │ │ ├── load_net.py │ │ ├── pna_net.py │ │ ├── sign_inv_net.py │ │ └── transformer_net.py ├── scripts │ └── ZINC │ │ ├── gat │ │ ├── script_ZINC_gin_lappe.sh │ │ ├── script_ZINC_gin_nope.sh │ │ └── script_ZINC_gin_signinv.sh │ │ ├── gatedgcn │ │ ├── script_ZINC_gatedgcn_lappe.sh │ │ ├── script_ZINC_gatedgcn_lappe_abs.sh │ │ ├── script_ZINC_gatedgcn_lappe_can.sh │ │ ├── script_ZINC_gatedgcn_nope.sh │ │ ├── script_ZINC_gatedgcn_signinv.sh │ │ └── script_ZINC_gatedgcn_signinv_mask.sh │ │ ├── gin │ │ ├── script_ZINC_gin_lappe.sh │ │ ├── script_ZINC_gin_nope.sh │ │ └── script_ZINC_gin_signinv.sh │ │ ├── pna │ │ ├── script_ZINC_PNA_lappe.sh │ │ ├── script_ZINC_PNA_nope.sh │ │ ├── script_ZINC_PNA_signinv.sh │ │ └── script_ZINC_PNA_signinv_mask.sh │ │ └── transformer │ │ ├── script_ZINC_transformer_lappe.sh │ │ ├── script_ZINC_transformer_nope.sh │ │ ├── script_ZINC_transformer_signinv.sh │ │ └── script_ZINC_transformer_signinv_masked.sh └── train │ ├── metrics.py │ └── train_ZINC_graph_regression.py ├── LICENSE ├── LearningFilters ├── README.md ├── data │ └── 2Dgrid │ │ ├── processed │ │ ├── data.pt │ │ ├── pre_filter.pt │ │ └── pre_transform.pt │ │ └── raw │ │ └── 2Dgrid.mat ├── ign.py ├── labels │ ├── y_band.npy │ ├── y_comb.npy │ ├── y_high.npy │ ├── y_low.npy │ └── y_rejection.npy ├── models.py ├── results │ ├── .gitkeep │ └── band_50.csv ├── scripts │ ├── all_convs.sh │ ├── eig_baselines.sh │ ├── sign_basis_inv.sh │ └── timing.sh ├── signbasisnet.py ├── training.py └── utils.py ├── README.md └── images ├── LPE_symmetries.png ├── large_thumbnail.png └── pseudo-code.png /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cptq/SignNet-BasisNet/HEAD/.gitignore -------------------------------------------------------------------------------- /Alchemy/README.md: -------------------------------------------------------------------------------- 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