├── README.md ├── data ├── README.md ├── x10_sorted_12500.npy └── y10_sorted_12500.npy ├── equivariance_tests ├── enn_general_attempt.ipynb └── simple_equivariant.ipynb ├── models ├── README.md ├── auxiliary_notebooks │ ├── README.md │ ├── loading_and_sorting_the_data.ipynb │ └── roc_gnn_egnn.ipynb ├── eqgnn.ipynb ├── gnn_egnn.ipynb └── qgnn.ipynb ├── roc_data ├── README.md ├── auc_theta_gnn_egnn_qgnn_eqgnn.png ├── fpr_egnn_1167_5_3_2.npy ├── fpr_egnn_1616_6_3_2.npy ├── fpr_egnn_2730_8_3_2.npy ├── fpr_egnn_3466_8_4_2.npy ├── fpr_egnn_485_3_3_2.npy ├── fpr_egnn_5252_10_4_2.npy ├── fpr_eqgnn_1082_8_2_3.npy ├── fpr_eqgnn_1548_8_2_3.npy ├── fpr_eqgnn_2686_8_3_3.npy ├── fpr_eqgnn_3792_8_4_3.npy ├── fpr_eqgnn_446_8_1_3.npy ├── fpr_eqgnn_5140_8_6_3.npy ├── fpr_gnn_1177_5_4_2.npy ├── fpr_gnn_1640_6_4_2.npy ├── fpr_gnn_2794_8_4_2.npy ├── fpr_gnn_3362_8_5_2.npy ├── fpr_gnn_478_4_2_2.npy ├── fpr_gnn_5122_10_5_2.npy ├── fpr_qgnn_1194_8_2_3.npy ├── fpr_qgnn_1660_8_2_3.npy ├── fpr_qgnn_2798_8_3_3.npy ├── fpr_qgnn_3584_8_4_3.npy ├── fpr_qgnn_5156_8_6_3.npy ├── fpr_qgnn_558_8_1_3.npy ├── labels_all_egnn_1167_5_3_2.npy ├── labels_all_egnn_1616_6_3_2.npy ├── labels_all_egnn_2730_8_3_2.npy ├── labels_all_egnn_3466_8_4_2.npy ├── labels_all_egnn_485_3_3_2.npy ├── labels_all_egnn_5252_10_4_2.npy ├── labels_all_eqgnn_1082_8_2_3.npy ├── labels_all_eqgnn_1548_8_2_3.npy ├── labels_all_eqgnn_2686_8_3_3.npy ├── labels_all_eqgnn_3792_8_4_3.npy ├── labels_all_eqgnn_446_8_1_3.npy ├── labels_all_eqgnn_5140_8_6_3.npy ├── labels_all_gnn_1177_5_4_2.npy ├── labels_all_gnn_1640_6_4_2.npy ├── labels_all_gnn_2794_8_4_2.npy ├── labels_all_gnn_3362_8_5_2.npy ├── labels_all_gnn_478_4_2_2.npy ├── labels_all_gnn_5122_10_5_2.npy ├── labels_all_qgnn_1194_8_2_3.npy ├── labels_all_qgnn_1660_8_2_3.npy ├── labels_all_qgnn_2798_8_3_3.npy ├── labels_all_qgnn_3584_8_4_3.npy ├── labels_all_qgnn_5156_8_6_3.npy ├── labels_all_qgnn_558_8_1_3.npy ├── roc_data.md ├── roc_gnn_egnn_qgnn_eqgnn_5000.png ├── tpr_egnn_1167_5_3_2.npy ├── tpr_egnn_1616_6_3_2.npy ├── tpr_egnn_2730_8_3_2.npy ├── tpr_egnn_3466_8_4_2.npy ├── tpr_egnn_485_3_3_2.npy ├── tpr_egnn_5252_10_4_2.npy ├── tpr_eqgnn_1082_8_2_3.npy ├── tpr_eqgnn_1548_8_2_3.npy ├── tpr_eqgnn_2686_8_3_3.npy ├── tpr_eqgnn_3792_8_4_3.npy ├── tpr_eqgnn_446_8_1_3.npy ├── tpr_eqgnn_5140_8_6_3.npy ├── tpr_gnn_1177_5_4_2.npy ├── tpr_gnn_1640_6_4_2.npy ├── tpr_gnn_2794_8_4_2.npy ├── tpr_gnn_3362_8_5_2.npy ├── tpr_gnn_478_4_2_2.npy ├── tpr_gnn_5122_10_5_2.npy ├── tpr_qgnn_1194_8_2_3.npy ├── tpr_qgnn_1660_8_2_3.npy ├── tpr_qgnn_2798_8_3_3.npy ├── tpr_qgnn_3584_8_4_3.npy ├── tpr_qgnn_5156_8_6_3.npy ├── tpr_qgnn_558_8_1_3.npy ├── y_score_egnn_1167_5_3_2.npy ├── y_score_egnn_1616_6_3_2.npy ├── y_score_egnn_2730_8_3_2.npy ├── y_score_egnn_3466_8_4_2.npy ├── y_score_egnn_485_3_3_2.npy ├── y_score_egnn_5252_10_4_2.npy ├── y_score_eqgnn_1082_8_2_3.npy ├── y_score_eqgnn_1548_8_2_3.npy ├── y_score_eqgnn_2686_8_3_3.npy ├── y_score_eqgnn_3792_8_4_3.npy ├── y_score_eqgnn_446_8_1_3.npy ├── y_score_eqgnn_5140_8_6_3.npy ├── y_score_gnn_1177_5_4_2.npy ├── y_score_gnn_1640_6_4_2.npy ├── y_score_gnn_2794_8_4_2.npy ├── y_score_gnn_3362_8_5_2.npy ├── y_score_gnn_478_4_2_2.npy ├── y_score_gnn_5122_10_5_2.npy ├── y_score_qgnn_1194_8_2_3.npy ├── y_score_qgnn_1660_8_2_3.npy ├── y_score_qgnn_2798_8_3_3.npy ├── y_score_qgnn_3584_8_4_3.npy ├── y_score_qgnn_5156_8_6_3.npy └── y_score_qgnn_558_8_1_3.npy ├── slides ├── 2023_gsoc_ml4sci_qmlhep_gnn_lightening_talk.pdf ├── 2023_gsoc_ml4sci_qmlhep_gnn_presentation.pdf └── README.md └── utils ├── README.md └── preprocess.py /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/royforestano/2023_gsoc_ml4sci_qmlhep_gnn/HEAD/README.md -------------------------------------------------------------------------------- /data/README.md: -------------------------------------------------------------------------------- 1 | 2 | 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