├── .gitignore ├── LICENSE ├── README.md ├── __init__.py ├── enrichments.py ├── experiments ├── DD1S_CAIX_knn_eval.py ├── DD1S_CAIX_outliers_get_nearest_neighbor.py ├── FP-KNN_train_on_all_DD1S_CAIX.py ├── Identifying DD1S CAIX outliers.ipynb ├── bin_eval.py ├── bin_eval_multiple_thresholds.py ├── datasets │ ├── DD1S_CAIX_QSAR.csv │ └── triazine_lib_sEH_SIRT2_QSAR.csv.gz ├── fps_preprocessing.py ├── hyperparameter_optimization_DD1S_CAIX_FFN.py ├── hyperparameter_optimization_DD1S_CAIX_MPN.py ├── hyperparameter_optimization_triazine_FFN.py ├── knn_train_DD1S_CAIX.py ├── knn_train_triazine.py ├── mse_loss_eval.py ├── paper_results │ ├── binary_classifers │ │ ├── DD1S_CAIX │ │ │ ├── D-MPNN │ │ │ │ ├── DD1S_CAIX_D-MPNN_bin_random_seed_0.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_bin_random_seed_1.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_bin_random_seed_2.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_bin_random_seed_3.csv │ │ │ │ └── DD1S_CAIX_D-MPNN_bin_random_seed_4.csv │ │ │ ├── FP-FFNN │ │ │ │ ├── DD1S_CAIX_FP-FFNN_bin_random_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_bin_random_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_bin_random_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_bin_random_seed_3.csv │ │ │ │ └── DD1S_CAIX_FP-FFNN_bin_random_seed_4.csv │ │ │ └── OH-FFNN │ │ │ │ ├── DD1S_CAIX_OH-FFNN_bin_random_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_bin_random_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_bin_random_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_bin_random_seed_3.csv │ │ │ │ └── DD1S_CAIX_OH-FFNN_bin_random_seed_4.csv │ │ ├── triazine_SIRT2 │ │ │ ├── D-MPNN │ │ │ │ ├── SIRT2_D-MPNN_bin_random_seed_0_LR_tuning.csv │ │ │ │ ├── SIRT2_D-MPNN_bin_random_seed_1.csv │ │ │ │ └── SIRT2_D-MPNN_bin_random_seed_2.csv │ │ │ ├── FP-FFNN │ │ │ │ ├── SIRT2_FP-FFNN_bin_random_seed_0.csv │ │ │ │ ├── SIRT2_FP-FFNN_bin_random_seed_1.csv │ │ │ │ ├── SIRT2_FP-FFNN_bin_random_seed_2.csv │ │ │ │ ├── SIRT2_FP-FFNN_bin_random_seed_3.csv │ │ │ │ └── SIRT2_FP-FFNN_bin_random_seed_4.csv │ │ │ └── OH-FFNN │ │ │ │ ├── SIRT2_OH-FFNN_bin_random_seed_0.csv │ │ │ │ ├── SIRT2_OH-FFNN_bin_random_seed_1.csv │ │ │ │ ├── SIRT2_OH-FFNN_bin_random_seed_2.csv │ │ │ │ ├── SIRT2_OH-FFNN_bin_random_seed_3.csv │ │ │ │ └── SIRT2_OH-FFNN_bin_random_seed_4.csv │ │ └── triazine_sEH │ │ │ ├── D-MPNN │ │ │ ├── sEH_D-MPNN_bin_random_seed_0_LR_tuning.csv │ │ │ ├── sEH_D-MPNN_bin_random_seed_1.csv │ │ │ └── sEH_D-MPNN_bin_random_seed_2.csv │ │ │ ├── FP-FFNN │ │ │ ├── sEH_FP-FFNN_bin_random_seed_0.csv │ │ │ ├── sEH_FP-FFNN_bin_random_seed_1.csv │ │ │ ├── sEH_FP-FFNN_bin_random_seed_2.csv │ │ │ ├── sEH_FP-FFNN_bin_random_seed_3.csv │ │ │ └── sEH_FP-FFNN_bin_random_seed_4.csv │ │ │ └── OH-FFNN │ │ │ ├── sEH_OH-FFNN_bin_random_seed_0.csv │ │ │ ├── sEH_OH-FFNN_bin_random_seed_1.csv │ │ │ ├── sEH_OH-FFNN_bin_random_seed_2.csv │ │ │ ├── sEH_OH-FFNN_bin_random_seed_3.csv │ │ │ └── sEH_OH-FFNN_bin_random_seed_4.csv │ ├── compiled_results.xlsx │ ├── random_baselines │ │ ├── DD1S_CAIX │ │ │ ├── DD1S_CAIX_predict_all_ones_random_baseline_MSE.csv │ │ │ ├── DD1S_CAIX_predict_all_ones_random_baseline_NLL.csv │ │ │ ├── DD1S_CAIX_shuffle_preds_random_baseline_MSE.csv │ │ │ ├── DD1S_CAIX_shuffle_preds_random_baseline_NLL.csv │ │ │ └── DD1S_CAIX_shuffle_preds_random_baseline_rank_corr_coeff.csv │ │ ├── triazine_SIRT2 │ │ │ ├── triazine_SIRT2_predict_all_ones_random_baseline_MSE.csv │ │ │ ├── triazine_SIRT2_predict_all_ones_random_baseline_NLL.csv │ │ │ ├── triazine_SIRT2_shuffle_preds_random_baseline_MSE.csv │ │ │ ├── triazine_SIRT2_shuffle_preds_random_baseline_NLL.csv │ │ │ └── triazine_SIRT2_shuffle_preds_random_baseline_rank_corr_coeff.csv │ │ └── triazine_sEH │ │ │ ├── triazine_sEH_predict_all_ones_random_baseline_MSE.csv │ │ │ ├── triazine_sEH_predict_all_ones_random_baseline_NLL.csv │ │ │ ├── triazine_sEH_shuffle_preds_random_baseline_MSE.csv │ │ │ ├── triazine_sEH_shuffle_preds_random_baseline_NLL.csv │ │ │ └── triazine_sEH_shuffle_preds_random_baseline_rank_corr_coeff.csv │ ├── regression_models │ │ ├── DD1S_CAIX │ │ │ ├── D-MPNN_MSE │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle123_seed_0.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle123_seed_1.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle123_seed_2.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle123_seed_3.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle123_seed_4.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle12_seed_0.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle12_seed_1.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle12_seed_2.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle12_seed_3.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle12_seed_4.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle13_seed_0.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle13_seed_1.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle13_seed_2.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle13_seed_3.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle13_seed_4.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle1_seed_0.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle1_seed_1.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle1_seed_2.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle1_seed_3.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle1_seed_4.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle23_seed_0.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle23_seed_1.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle23_seed_2.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle23_seed_3.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle23_seed_4.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle2_seed_0.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle2_seed_1.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle2_seed_2.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle2_seed_3.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle2_seed_4.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle3_seed_0.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle3_seed_1.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle3_seed_2.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle3_seed_3.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_cycle3_seed_4.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_random_seed_0.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_random_seed_1.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_random_seed_2.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_random_seed_3.csv │ │ │ │ └── DD1S_CAIX_D-MPNN_MSE_random_seed_4.csv │ │ │ ├── D-MPNN_NLL │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle123_seed_0.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle123_seed_1.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle123_seed_2.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle123_seed_3.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle123_seed_4.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle12_seed_0.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle12_seed_1.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle12_seed_2.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle12_seed_3.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle12_seed_4.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle13_seed_0.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle13_seed_1.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle13_seed_2.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle13_seed_3.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle13_seed_4.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle1_seed_0.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle1_seed_1.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle1_seed_2.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle1_seed_3.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle1_seed_4.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle23_seed_0.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle23_seed_1.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle23_seed_2.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle23_seed_3.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle23_seed_4.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle2_seed_0.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle2_seed_1.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle2_seed_2.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle2_seed_3.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle2_seed_4.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle3_seed_0.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle3_seed_1.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle3_seed_2.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle3_seed_3.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_cycle3_seed_4.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_random_seed_0.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_random_seed_1.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_random_seed_2.csv │ │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_random_seed_3.csv │ │ │ │ └── DD1S_CAIX_D-MPNN_NLL_random_seed_4.csv │ │ │ ├── FP-FFNN_MSE │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle123_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle123_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle123_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle123_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle123_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle12_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle12_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle12_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle12_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle12_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle13_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle13_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle13_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle13_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle13_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle1_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle1_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle1_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle1_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle1_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle23_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle23_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle23_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle23_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle23_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle2_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle2_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle2_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle2_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle2_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle3_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle3_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle3_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle3_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_cycle3_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_random_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_random_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_random_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_random_seed_3.csv │ │ │ │ └── DD1S_CAIX_FP-FFNN_MSE_random_seed_4.csv │ │ │ ├── FP-FFNN_NLL │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle123_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle123_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle123_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle123_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle123_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle12_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle12_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle12_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle12_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle12_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle13_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle13_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle13_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle13_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle13_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle1_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle1_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle1_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle1_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle1_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle23_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle23_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle23_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle23_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle23_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle2_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle2_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle2_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle2_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle2_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle3_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle3_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle3_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle3_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_cycle3_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_random_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_random_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_random_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_random_seed_3.csv │ │ │ │ └── DD1S_CAIX_FP-FFNN_NLL_random_seed_4.csv │ │ │ ├── FP-KNN │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle123_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle123_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle123_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle123_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle123_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle12_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle12_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle12_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle12_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle12_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle13_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle13_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle13_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle13_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle13_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle1_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle1_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle1_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle1_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle1_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle23_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle23_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle23_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle23_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle23_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle2_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle2_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle2_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle2_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle2_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle3_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle3_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle3_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle3_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_cycle3_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_random_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_random_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_random_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_random_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_MSE_random_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle123_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle123_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle123_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle123_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle123_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle12_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle12_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle12_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle12_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle12_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle13_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle13_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle13_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle13_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle13_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle1_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle1_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle1_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle1_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle1_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle23_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle23_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle23_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle23_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle23_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle2_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle2_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle2_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle2_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle2_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle3_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle3_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle3_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle3_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_cycle3_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_random_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_random_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_random_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_random_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_NLL_random_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle123_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle123_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle123_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle123_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle123_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle12_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle12_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle12_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle12_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle12_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle13_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle13_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle13_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle13_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle13_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle1_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle1_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle1_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle1_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle1_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle23_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle23_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle23_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle23_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle23_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle2_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle2_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle2_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle2_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle2_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle3_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle3_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle3_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle3_seed_3.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_cycle3_seed_4.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_random_seed_0.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_random_seed_1.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_random_seed_2.csv │ │ │ │ ├── DD1S_CAIX_FP-KNN_rank_corr_coeff_random_seed_3.csv │ │ │ │ └── DD1S_CAIX_FP-KNN_rank_corr_coeff_random_seed_4.csv │ │ │ ├── OH-FFNN_MSE │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle123_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle123_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle123_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle123_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle123_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle12_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle12_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle12_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle12_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle12_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle13_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle13_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle13_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle13_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle13_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle1_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle1_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle1_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle1_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle1_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle23_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle23_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle23_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle23_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle23_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle2_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle2_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle2_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle2_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle2_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle3_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle3_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle3_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle3_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_cycle3_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_random_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_random_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_random_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_random_seed_3.csv │ │ │ │ └── DD1S_CAIX_OH-FFNN_MSE_random_seed_4.csv │ │ │ ├── OH-FFNN_NLL │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle123_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle123_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle123_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle123_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle123_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle12_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle12_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle12_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle12_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle12_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle13_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle13_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle13_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle13_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle13_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle1_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle1_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle1_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle1_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle1_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle23_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle23_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle23_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle23_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle23_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle2_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle2_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle2_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle2_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle2_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle3_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle3_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle3_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle3_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_cycle3_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_random_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_random_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_random_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_random_seed_3.csv │ │ │ │ └── DD1S_CAIX_OH-FFNN_NLL_random_seed_4.csv │ │ │ └── OH-KNN │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle123_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle123_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle123_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle123_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle123_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle12_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle12_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle12_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle12_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle12_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle13_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle13_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle13_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle13_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle13_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle1_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle1_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle1_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle1_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle1_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle23_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle23_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle23_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle23_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle23_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle2_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle2_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle2_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle2_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle2_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle3_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle3_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle3_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle3_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_cycle3_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_random_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_random_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_random_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_random_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_MSE_random_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle123_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle123_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle123_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle123_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle123_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle12_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle12_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle12_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle12_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle12_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle13_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle13_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle13_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle13_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle13_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle1_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle1_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle1_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle1_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle1_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle23_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle23_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle23_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle23_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle23_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle2_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle2_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle2_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle2_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle2_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle3_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle3_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle3_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle3_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_cycle3_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_random_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_random_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_random_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_random_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_NLL_random_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle123_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle123_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle123_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle123_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle123_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle12_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle12_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle12_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle12_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle12_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle13_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle13_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle13_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle13_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle13_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle1_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle1_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle1_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle1_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle1_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle23_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle23_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle23_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle23_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle23_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle2_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle2_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle2_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle2_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle2_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle3_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle3_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle3_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle3_seed_3.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_cycle3_seed_4.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_random_seed_0.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_random_seed_1.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_random_seed_2.csv │ │ │ │ ├── DD1S_CAIX_OH-KNN_rank_corr_coeff_random_seed_3.csv │ │ │ │ └── DD1S_CAIX_OH-KNN_rank_corr_coeff_random_seed_4.csv │ │ ├── triazine_SIRT2 │ │ │ ├── D-MPNN_MSE │ │ │ │ ├── SIRT2_D-MPNN_MSE_cycle123_seed_0.csv │ │ │ │ ├── SIRT2_D-MPNN_MSE_cycle123_seed_1.csv │ │ │ │ ├── SIRT2_D-MPNN_MSE_cycle123_seed_2.csv │ │ │ │ ├── SIRT2_D-MPNN_MSE_cycle12_seed_0.csv │ │ │ │ ├── SIRT2_D-MPNN_MSE_cycle12_seed_1.csv │ │ │ │ ├── SIRT2_D-MPNN_MSE_cycle12_seed_2.csv │ │ │ │ ├── SIRT2_D-MPNN_MSE_cycle13_seed_0.csv │ │ │ │ ├── SIRT2_D-MPNN_MSE_cycle13_seed_1.csv │ │ │ │ ├── SIRT2_D-MPNN_MSE_cycle13_seed_2.csv │ │ │ │ ├── SIRT2_D-MPNN_MSE_cycle1_seed_0.csv │ │ │ │ ├── SIRT2_D-MPNN_MSE_cycle1_seed_1.csv │ │ │ │ ├── SIRT2_D-MPNN_MSE_cycle1_seed_2.csv │ │ │ │ ├── SIRT2_D-MPNN_MSE_cycle23_seed_0.csv │ │ │ │ ├── SIRT2_D-MPNN_MSE_cycle23_seed_1.csv │ │ │ │ ├── SIRT2_D-MPNN_MSE_cycle23_seed_2.csv │ │ │ │ ├── SIRT2_D-MPNN_MSE_cycle2_seed_0.csv │ │ │ │ ├── SIRT2_D-MPNN_MSE_cycle2_seed_1.csv │ │ │ │ ├── SIRT2_D-MPNN_MSE_cycle2_seed_2.csv │ │ │ │ ├── SIRT2_D-MPNN_MSE_cycle3_seed_0.csv │ │ │ │ ├── SIRT2_D-MPNN_MSE_cycle3_seed_1.csv │ │ │ │ ├── SIRT2_D-MPNN_MSE_cycle3_seed_2.csv │ │ │ │ ├── SIRT2_D-MPNN_MSE_random_seed_0_LR_tuning.csv │ │ │ │ ├── SIRT2_D-MPNN_MSE_random_seed_1.csv │ │ │ │ └── SIRT2_D-MPNN_MSE_random_seed_2.csv │ │ │ ├── D-MPNN_NLL │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle123_seed_0.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle123_seed_1.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle123_seed_2.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle12_seed_0.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle12_seed_1.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle12_seed_2.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle13_seed_0.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle13_seed_1.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle13_seed_2.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle1_seed_0.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle1_seed_1.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle1_seed_2.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle23_seed_0.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle23_seed_1.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle23_seed_2.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle2_seed_0.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle2_seed_1.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle2_seed_2.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle3_seed_0.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle3_seed_1.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle3_seed_2.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_random_seed_0_LR_tuning.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_random_seed_1.csv │ │ │ │ └── SIRT2_D-MPNN_NLL_random_seed_2.csv │ │ │ ├── D-MPNN_NLL_lower_LR_re-runs │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle123_seed_0_lower_LR.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle123_seed_1_lower_LR.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle123_seed_2_lower_LR.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle12_seed_0_lower_LR.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle12_seed_1_lower_LR.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle12_seed_2_lower_LR.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle13_seed_0_lower_LR.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle13_seed_1_lower_LR.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle13_seed_2_lower_LR.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle1_seed_0_lower_LR.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle1_seed_1_lower_LR.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle1_seed_2_lower_LR.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle23_seed_0_lower_LR.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle23_seed_1_lower_LR.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle23_seed_2_lower_LR.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle2_seed_0_lower_LR.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle2_seed_1_lower_LR.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle2_seed_2_lower_LR.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle3_seed_0_lower_LR.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle3_seed_1_lower_LR.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_cycle3_seed_2_lower_LR.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_random_seed_0_lower_LR.csv │ │ │ │ ├── SIRT2_D-MPNN_NLL_random_seed_1_lower_LR.csv │ │ │ │ └── SIRT2_D-MPNN_NLL_random_seed_2_lower_LR.csv │ │ │ ├── FP-FFNN_MSE │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle123_seed_0.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle123_seed_1.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle123_seed_2.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle123_seed_3.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle123_seed_4.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle12_seed_0.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle12_seed_1.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle12_seed_2.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle12_seed_3.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle12_seed_4.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle13_seed_0.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle13_seed_1.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle13_seed_2.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle13_seed_3.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle13_seed_4.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle1_seed_0.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle1_seed_1.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle1_seed_2.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle1_seed_3.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle1_seed_4.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle23_seed_0.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle23_seed_1.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle23_seed_2.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle23_seed_3.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle23_seed_4.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle2_seed_0.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle2_seed_1.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle2_seed_2.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle2_seed_3.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle2_seed_4.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle3_seed_0.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle3_seed_1.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle3_seed_2.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle3_seed_3.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_cycle3_seed_4.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_random_seed_0.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_random_seed_1.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_random_seed_2.csv │ │ │ │ ├── SIRT2_FP-FFNN_MSE_random_seed_3.csv │ │ │ │ └── SIRT2_FP-FFNN_MSE_random_seed_4.csv │ │ │ ├── FP-FFNN_NLL │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle123_seed_0.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle123_seed_1.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle123_seed_2.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle123_seed_3.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle123_seed_4.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle12_seed_0.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle12_seed_1.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle12_seed_2.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle12_seed_3.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle12_seed_4.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle13_seed_0.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle13_seed_1.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle13_seed_2.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle13_seed_3.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle13_seed_4.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle1_seed_0.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle1_seed_1.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle1_seed_2.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle1_seed_3.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle1_seed_4.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle23_seed_0.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle23_seed_1.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle23_seed_2.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle23_seed_3.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle23_seed_4.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle2_seed_0.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle2_seed_1.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle2_seed_2.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle2_seed_3.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle2_seed_4.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle3_seed_0.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle3_seed_1.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle3_seed_2.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle3_seed_3.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_cycle3_seed_4.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_random_seed_0.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_random_seed_1.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_random_seed_2.csv │ │ │ │ ├── SIRT2_FP-FFNN_NLL_random_seed_3.csv │ │ │ │ └── SIRT2_FP-FFNN_NLL_random_seed_4.csv │ │ │ ├── FP-KNN │ │ │ │ ├── triazine_SIRT2_FP-KNN_MSE_cycle123_seed_0.csv │ │ │ │ ├── triazine_SIRT2_FP-KNN_MSE_cycle12_seed_0.csv │ │ │ │ ├── triazine_SIRT2_FP-KNN_MSE_cycle13_seed_0.csv │ │ │ │ ├── triazine_SIRT2_FP-KNN_MSE_cycle1_seed_0.csv │ │ │ │ ├── triazine_SIRT2_FP-KNN_MSE_cycle23_seed_0.csv │ │ │ │ ├── triazine_SIRT2_FP-KNN_MSE_cycle2_seed_0.csv │ │ │ │ ├── triazine_SIRT2_FP-KNN_MSE_cycle3_seed_0.csv │ │ │ │ ├── triazine_SIRT2_FP-KNN_MSE_random_seed_0.csv │ │ │ │ ├── triazine_SIRT2_FP-KNN_NLL_cycle123_seed_0.csv │ │ │ │ ├── triazine_SIRT2_FP-KNN_NLL_cycle12_seed_0.csv │ │ │ │ ├── triazine_SIRT2_FP-KNN_NLL_cycle13_seed_0.csv │ │ │ │ ├── triazine_SIRT2_FP-KNN_NLL_cycle1_seed_0.csv │ │ │ │ ├── triazine_SIRT2_FP-KNN_NLL_cycle23_seed_0.csv │ │ │ │ ├── triazine_SIRT2_FP-KNN_NLL_cycle2_seed_0.csv │ │ │ │ ├── triazine_SIRT2_FP-KNN_NLL_cycle3_seed_0.csv │ │ │ │ ├── triazine_SIRT2_FP-KNN_NLL_random_seed_0.csv │ │ │ │ ├── triazine_SIRT2_FP-KNN_rank_corr_coeff_cycle123_seed_0.csv │ │ │ │ ├── triazine_SIRT2_FP-KNN_rank_corr_coeff_cycle12_seed_0.csv │ │ │ │ ├── triazine_SIRT2_FP-KNN_rank_corr_coeff_cycle13_seed_0.csv │ │ │ │ ├── triazine_SIRT2_FP-KNN_rank_corr_coeff_cycle1_seed_0.csv │ │ │ │ ├── triazine_SIRT2_FP-KNN_rank_corr_coeff_cycle23_seed_0.csv │ │ │ │ ├── triazine_SIRT2_FP-KNN_rank_corr_coeff_cycle2_seed_0.csv │ │ │ │ ├── triazine_SIRT2_FP-KNN_rank_corr_coeff_cycle3_seed_0.csv │ │ │ │ └── triazine_SIRT2_FP-KNN_rank_corr_coeff_random_seed_0.csv │ │ │ ├── OH-FFNN_MSE │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle123_seed_0.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle123_seed_1.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle123_seed_2.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle123_seed_3.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle123_seed_4.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle12_seed_0.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle12_seed_1.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle12_seed_2.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle12_seed_3.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle12_seed_4.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle13_seed_0.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle13_seed_1.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle13_seed_2.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle13_seed_3.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle13_seed_4.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle1_seed_0.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle1_seed_1.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle1_seed_2.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle1_seed_3.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle1_seed_4.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle23_seed_0.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle23_seed_1.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle23_seed_2.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle23_seed_3.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle23_seed_4.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle2_seed_0.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle2_seed_1.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle2_seed_2.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle2_seed_3.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle2_seed_4.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle3_seed_0.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle3_seed_1.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle3_seed_2.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle3_seed_3.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_cycle3_seed_4.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_random_seed_0.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_random_seed_1.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_random_seed_2.csv │ │ │ │ ├── SIRT2_OH-FFNN_MSE_random_seed_3.csv │ │ │ │ └── SIRT2_OH-FFNN_MSE_random_seed_4.csv │ │ │ ├── OH-FFNN_NLL │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle123_seed_0.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle123_seed_1.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle123_seed_2.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle123_seed_3.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle123_seed_4.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle12_seed_0.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle12_seed_1.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle12_seed_2.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle12_seed_3.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle12_seed_4.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle13_seed_0.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle13_seed_1.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle13_seed_2.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle13_seed_3.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle13_seed_4.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle1_seed_0.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle1_seed_1.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle1_seed_2.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle1_seed_3.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle1_seed_4.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle23_seed_0.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle23_seed_1.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle23_seed_2.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle23_seed_3.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle23_seed_4.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle2_seed_0.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle2_seed_1.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle2_seed_2.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle2_seed_3.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle2_seed_4.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle3_seed_0.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle3_seed_1.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle3_seed_2.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle3_seed_3.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_cycle3_seed_4.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_random_seed_0.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_random_seed_1.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_random_seed_2.csv │ │ │ │ ├── SIRT2_OH-FFNN_NLL_random_seed_3.csv │ │ │ │ └── SIRT2_OH-FFNN_NLL_random_seed_4.csv │ │ │ └── OH-KNN │ │ │ │ ├── triazine_SIRT2_OH-KNN_MSE_cycle123_seed_0.csv │ │ │ │ ├── triazine_SIRT2_OH-KNN_MSE_cycle12_seed_0.csv │ │ │ │ ├── triazine_SIRT2_OH-KNN_MSE_cycle13_seed_0.csv │ │ │ │ ├── triazine_SIRT2_OH-KNN_MSE_cycle1_seed_0.csv │ │ │ │ ├── triazine_SIRT2_OH-KNN_MSE_cycle23_seed_0.csv │ │ │ │ ├── triazine_SIRT2_OH-KNN_MSE_cycle2_seed_0.csv │ │ │ │ ├── triazine_SIRT2_OH-KNN_MSE_cycle3_seed_0.csv │ │ │ │ ├── triazine_SIRT2_OH-KNN_MSE_random_seed_0.csv │ │ │ │ ├── triazine_SIRT2_OH-KNN_NLL_cycle123_seed_0.csv │ │ │ │ ├── triazine_SIRT2_OH-KNN_NLL_cycle12_seed_0.csv │ │ │ │ ├── triazine_SIRT2_OH-KNN_NLL_cycle13_seed_0.csv │ │ │ │ ├── triazine_SIRT2_OH-KNN_NLL_cycle1_seed_0.csv │ │ │ │ ├── triazine_SIRT2_OH-KNN_NLL_cycle23_seed_0.csv │ │ │ │ ├── triazine_SIRT2_OH-KNN_NLL_cycle2_seed_0.csv │ │ │ │ ├── triazine_SIRT2_OH-KNN_NLL_cycle3_seed_0.csv │ │ │ │ ├── triazine_SIRT2_OH-KNN_NLL_random_seed_0.csv │ │ │ │ ├── triazine_SIRT2_OH-KNN_rank_corr_coeff_cycle123_seed_0.csv │ │ │ │ ├── triazine_SIRT2_OH-KNN_rank_corr_coeff_cycle12_seed_0.csv │ │ │ │ ├── triazine_SIRT2_OH-KNN_rank_corr_coeff_cycle13_seed_0.csv │ │ │ │ ├── triazine_SIRT2_OH-KNN_rank_corr_coeff_cycle1_seed_0.csv │ │ │ │ ├── triazine_SIRT2_OH-KNN_rank_corr_coeff_cycle23_seed_0.csv │ │ │ │ ├── triazine_SIRT2_OH-KNN_rank_corr_coeff_cycle2_seed_0.csv │ │ │ │ ├── triazine_SIRT2_OH-KNN_rank_corr_coeff_cycle3_seed_0.csv │ │ │ │ └── triazine_SIRT2_OH-KNN_rank_corr_coeff_random_seed_0.csv │ │ ├── triazine_sEH │ │ │ ├── D-MPNN_MSE │ │ │ │ ├── sEH_D-MPNN_MSE_cycle123_seed_0.csv │ │ │ │ ├── sEH_D-MPNN_MSE_cycle123_seed_1.csv │ │ │ │ ├── sEH_D-MPNN_MSE_cycle123_seed_2.csv │ │ │ │ ├── sEH_D-MPNN_MSE_cycle12_seed_0.csv │ │ │ │ ├── sEH_D-MPNN_MSE_cycle12_seed_1.csv │ │ │ │ ├── sEH_D-MPNN_MSE_cycle12_seed_2.csv │ │ │ │ ├── sEH_D-MPNN_MSE_cycle13_seed_0.csv │ │ │ │ ├── sEH_D-MPNN_MSE_cycle13_seed_1.csv │ │ │ │ ├── sEH_D-MPNN_MSE_cycle13_seed_2.csv │ │ │ │ ├── sEH_D-MPNN_MSE_cycle1_seed_0.csv │ │ │ │ ├── sEH_D-MPNN_MSE_cycle1_seed_1.csv │ │ │ │ ├── sEH_D-MPNN_MSE_cycle1_seed_2.csv │ │ │ │ ├── sEH_D-MPNN_MSE_cycle23_seed_0.csv │ │ │ │ ├── sEH_D-MPNN_MSE_cycle23_seed_1.csv │ │ │ │ ├── sEH_D-MPNN_MSE_cycle23_seed_2.csv │ │ │ │ ├── sEH_D-MPNN_MSE_cycle2_seed_0.csv │ │ │ │ ├── sEH_D-MPNN_MSE_cycle2_seed_1.csv │ │ │ │ ├── sEH_D-MPNN_MSE_cycle2_seed_2.csv │ │ │ │ ├── sEH_D-MPNN_MSE_cycle3_seed_0.csv │ │ │ │ ├── sEH_D-MPNN_MSE_cycle3_seed_1.csv │ │ │ │ ├── sEH_D-MPNN_MSE_cycle3_seed_2.csv │ │ │ │ ├── sEH_D-MPNN_MSE_random_seed_0_LR_tuning.csv │ │ │ │ ├── sEH_D-MPNN_MSE_random_seed_1.csv │ │ │ │ └── sEH_D-MPNN_MSE_random_seed_2.csv │ │ │ ├── D-MPNN_NLL │ │ │ │ ├── sEH_D-MPNN_NLL_cycle123_seed_0.csv │ │ │ │ ├── sEH_D-MPNN_NLL_cycle123_seed_1.csv │ │ │ │ ├── sEH_D-MPNN_NLL_cycle123_seed_2.csv │ │ │ │ ├── sEH_D-MPNN_NLL_cycle12_seed_0.csv │ │ │ │ ├── sEH_D-MPNN_NLL_cycle12_seed_1.csv │ │ │ │ ├── sEH_D-MPNN_NLL_cycle12_seed_2.csv │ │ │ │ ├── sEH_D-MPNN_NLL_cycle13_seed_0.csv │ │ │ │ ├── sEH_D-MPNN_NLL_cycle13_seed_1.csv │ │ │ │ ├── sEH_D-MPNN_NLL_cycle13_seed_2.csv │ │ │ │ ├── sEH_D-MPNN_NLL_cycle1_seed_0.csv │ │ │ │ ├── sEH_D-MPNN_NLL_cycle1_seed_1.csv │ │ │ │ ├── sEH_D-MPNN_NLL_cycle1_seed_2.csv │ │ │ │ ├── sEH_D-MPNN_NLL_cycle23_seed_0.csv │ │ │ │ ├── sEH_D-MPNN_NLL_cycle23_seed_1.csv │ │ │ │ ├── sEH_D-MPNN_NLL_cycle23_seed_2.csv │ │ │ │ ├── sEH_D-MPNN_NLL_cycle2_seed_0.csv │ │ │ │ ├── sEH_D-MPNN_NLL_cycle2_seed_1.csv │ │ │ │ ├── sEH_D-MPNN_NLL_cycle2_seed_2.csv │ │ │ │ ├── sEH_D-MPNN_NLL_cycle3_seed_0.csv │ │ │ │ ├── sEH_D-MPNN_NLL_cycle3_seed_1.csv │ │ │ │ ├── sEH_D-MPNN_NLL_cycle3_seed_2.csv │ │ │ │ ├── sEH_D-MPNN_NLL_random_seed_0_LR_tuning.csv │ │ │ │ ├── sEH_D-MPNN_NLL_random_seed_1.csv │ │ │ │ └── sEH_D-MPNN_NLL_random_seed_2.csv │ │ │ ├── FP-FFNN_MSE │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle123_seed_0.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle123_seed_1.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle123_seed_2.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle123_seed_3.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle123_seed_4.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle12_seed_0.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle12_seed_1.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle12_seed_2.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle12_seed_3.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle12_seed_4.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle13_seed_0.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle13_seed_1.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle13_seed_2.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle13_seed_3.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle13_seed_4.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle1_seed_0.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle1_seed_1.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle1_seed_2.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle1_seed_3.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle1_seed_4.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle23_seed_0.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle23_seed_1.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle23_seed_2.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle23_seed_3.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle23_seed_4.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle2_seed_0.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle2_seed_1.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle2_seed_2.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle2_seed_3.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle2_seed_4.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle3_seed_0.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle3_seed_1.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle3_seed_2.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle3_seed_3.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_cycle3_seed_4.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_random_seed_0.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_random_seed_1.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_random_seed_2.csv │ │ │ │ ├── sEH_FP-FFNN_MSE_random_seed_3.csv │ │ │ │ └── sEH_FP-FFNN_MSE_random_seed_4.csv │ │ │ ├── FP-FFNN_NLL │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle123_seed_0.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle123_seed_1.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle123_seed_2.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle123_seed_3.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle123_seed_4.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle12_seed_0.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle12_seed_1.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle12_seed_2.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle12_seed_3.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle12_seed_4.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle13_seed_0.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle13_seed_1.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle13_seed_2.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle13_seed_3.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle13_seed_4.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle1_seed_0.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle1_seed_1.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle1_seed_2.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle1_seed_3.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle1_seed_4.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle23_seed_0.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle23_seed_1.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle23_seed_2.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle23_seed_3.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle23_seed_4.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle2_seed_0.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle2_seed_1.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle2_seed_2.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle2_seed_3.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle2_seed_4.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle3_seed_0.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle3_seed_1.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle3_seed_2.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle3_seed_3.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_cycle3_seed_4.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_random_seed_0.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_random_seed_1.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_random_seed_2.csv │ │ │ │ ├── sEH_FP-FFNN_NLL_random_seed_3.csv │ │ │ │ └── sEH_FP-FFNN_NLL_random_seed_4.csv │ │ │ ├── FP-KNN │ │ │ │ ├── triazine_sEH_FP-KNN_MSE_cycle123_seed_0.csv │ │ │ │ ├── triazine_sEH_FP-KNN_MSE_cycle12_seed_0.csv │ │ │ │ ├── triazine_sEH_FP-KNN_MSE_cycle13_seed_0.csv │ │ │ │ ├── triazine_sEH_FP-KNN_MSE_cycle1_seed_0.csv │ │ │ │ ├── triazine_sEH_FP-KNN_MSE_cycle23_seed_0.csv │ │ │ │ ├── triazine_sEH_FP-KNN_MSE_cycle2_seed_0.csv │ │ │ │ ├── triazine_sEH_FP-KNN_MSE_cycle3_seed_0.csv │ │ │ │ ├── triazine_sEH_FP-KNN_MSE_random_seed_0.csv │ │ │ │ ├── triazine_sEH_FP-KNN_NLL_cycle123_seed_0.csv │ │ │ │ ├── triazine_sEH_FP-KNN_NLL_cycle12_seed_0.csv │ │ │ │ ├── triazine_sEH_FP-KNN_NLL_cycle13_seed_0.csv │ │ │ │ ├── triazine_sEH_FP-KNN_NLL_cycle1_seed_0.csv │ │ │ │ ├── triazine_sEH_FP-KNN_NLL_cycle23_seed_0.csv │ │ │ │ ├── triazine_sEH_FP-KNN_NLL_cycle2_seed_0.csv │ │ │ │ ├── triazine_sEH_FP-KNN_NLL_cycle3_seed_0.csv │ │ │ │ ├── triazine_sEH_FP-KNN_NLL_random_seed_0.csv │ │ │ │ ├── triazine_sEH_FP-KNN_rank_corr_coeff_cycle123_seed_0.csv │ │ │ │ ├── triazine_sEH_FP-KNN_rank_corr_coeff_cycle12_seed_0.csv │ │ │ │ ├── triazine_sEH_FP-KNN_rank_corr_coeff_cycle13_seed_0.csv │ │ │ │ ├── triazine_sEH_FP-KNN_rank_corr_coeff_cycle1_seed_0.csv │ │ │ │ ├── triazine_sEH_FP-KNN_rank_corr_coeff_cycle23_seed_0.csv │ │ │ │ ├── triazine_sEH_FP-KNN_rank_corr_coeff_cycle2_seed_0.csv │ │ │ │ ├── triazine_sEH_FP-KNN_rank_corr_coeff_cycle3_seed_0.csv │ │ │ │ └── triazine_sEH_FP-KNN_rank_corr_coeff_random_seed_0.csv │ │ │ ├── OH-FFNN_MSE │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle123_seed_0.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle123_seed_1.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle123_seed_2.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle123_seed_3.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle123_seed_4.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle12_seed_0.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle12_seed_1.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle12_seed_2.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle12_seed_3.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle12_seed_4.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle13_seed_0.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle13_seed_1.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle13_seed_2.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle13_seed_3.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle13_seed_4.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle1_seed_0.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle1_seed_1.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle1_seed_2.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle1_seed_3.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle1_seed_4.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle23_seed_0.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle23_seed_1.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle23_seed_2.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle23_seed_3.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle23_seed_4.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle2_seed_0.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle2_seed_1.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle2_seed_2.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle2_seed_3.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle2_seed_4.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle3_seed_0.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle3_seed_1.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle3_seed_2.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle3_seed_3.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_cycle3_seed_4.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_random_seed_0.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_random_seed_1.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_random_seed_2.csv │ │ │ │ ├── sEH_OH-FFNN_MSE_random_seed_3.csv │ │ │ │ └── sEH_OH-FFNN_MSE_random_seed_4.csv │ │ │ ├── OH-FFNN_NLL │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle123_seed_0.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle123_seed_1.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle123_seed_2.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle123_seed_3.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle123_seed_4.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle12_seed_0.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle12_seed_1.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle12_seed_2.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle12_seed_3.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle12_seed_4.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle13_seed_0.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle13_seed_1.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle13_seed_2.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle13_seed_3.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle13_seed_4.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle1_seed_0.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle1_seed_1.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle1_seed_2.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle1_seed_3.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle1_seed_4.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle23_seed_0.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle23_seed_1.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle23_seed_2.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle23_seed_3.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle23_seed_4.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle2_seed_0.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle2_seed_1.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle2_seed_2.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle2_seed_3.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle2_seed_4.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle3_seed_0.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle3_seed_1.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle3_seed_2.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle3_seed_3.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_cycle3_seed_4.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_random_seed_0.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_random_seed_1.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_random_seed_2.csv │ │ │ │ ├── sEH_OH-FFNN_NLL_random_seed_3.csv │ │ │ │ └── sEH_OH-FFNN_NLL_random_seed_4.csv │ │ │ └── OH-KNN │ │ │ │ ├── triazine_sEH_OH-KNN_MSE_cycle123_seed_0.csv │ │ │ │ ├── triazine_sEH_OH-KNN_MSE_cycle12_seed_0.csv │ │ │ │ ├── triazine_sEH_OH-KNN_MSE_cycle13_seed_0.csv │ │ │ │ ├── triazine_sEH_OH-KNN_MSE_cycle1_seed_0.csv │ │ │ │ ├── triazine_sEH_OH-KNN_MSE_cycle23_seed_0.csv │ │ │ │ ├── triazine_sEH_OH-KNN_MSE_cycle2_seed_0.csv │ │ │ │ ├── triazine_sEH_OH-KNN_MSE_cycle3_seed_0.csv │ │ │ │ ├── triazine_sEH_OH-KNN_MSE_random_seed_0.csv │ │ │ │ ├── triazine_sEH_OH-KNN_NLL_cycle123_seed_0.csv │ │ │ │ ├── triazine_sEH_OH-KNN_NLL_cycle12_seed_0.csv │ │ │ │ ├── triazine_sEH_OH-KNN_NLL_cycle13_seed_0.csv │ │ │ │ ├── triazine_sEH_OH-KNN_NLL_cycle1_seed_0.csv │ │ │ │ ├── triazine_sEH_OH-KNN_NLL_cycle23_seed_0.csv │ │ │ │ ├── triazine_sEH_OH-KNN_NLL_cycle2_seed_0.csv │ │ │ │ ├── triazine_sEH_OH-KNN_NLL_cycle3_seed_0.csv │ │ │ │ ├── triazine_sEH_OH-KNN_NLL_random_seed_0.csv │ │ │ │ ├── triazine_sEH_OH-KNN_rank_corr_coeff_cycle123_seed_0.csv │ │ │ │ ├── triazine_sEH_OH-KNN_rank_corr_coeff_cycle12_seed_0.csv │ │ │ │ ├── triazine_sEH_OH-KNN_rank_corr_coeff_cycle13_seed_0.csv │ │ │ │ ├── triazine_sEH_OH-KNN_rank_corr_coeff_cycle1_seed_0.csv │ │ │ │ ├── triazine_sEH_OH-KNN_rank_corr_coeff_cycle23_seed_0.csv │ │ │ │ ├── triazine_sEH_OH-KNN_rank_corr_coeff_cycle2_seed_0.csv │ │ │ │ ├── triazine_sEH_OH-KNN_rank_corr_coeff_cycle3_seed_0.csv │ │ │ │ └── triazine_sEH_OH-KNN_rank_corr_coeff_random_seed_0.csv │ │ └── triazine_sEH_SIRT2_multi-task │ │ │ ├── D-MPNN_NLL │ │ │ ├── sEH_SIRT2_multi-task_D-MPNN_NLL_cycle123_seed_0.csv │ │ │ ├── sEH_SIRT2_multi-task_D-MPNN_NLL_cycle123_seed_1.csv │ │ │ ├── sEH_SIRT2_multi-task_D-MPNN_NLL_cycle123_seed_2.csv │ │ │ ├── sEH_SIRT2_multi-task_D-MPNN_NLL_random_seed_0_LR_tuning.csv │ │ │ ├── sEH_SIRT2_multi-task_D-MPNN_NLL_random_seed_1.csv │ │ │ └── sEH_SIRT2_multi-task_D-MPNN_NLL_random_seed_2.csv │ │ │ ├── FP-FFNN_NLL │ │ │ ├── sEH_SIRT2_multi-task_FP-FFNN_NLL_cycle123_seed_0.csv │ │ │ ├── sEH_SIRT2_multi-task_FP-FFNN_NLL_cycle123_seed_1.csv │ │ │ ├── sEH_SIRT2_multi-task_FP-FFNN_NLL_cycle123_seed_2.csv │ │ │ ├── sEH_SIRT2_multi-task_FP-FFNN_NLL_cycle123_seed_3.csv │ │ │ ├── sEH_SIRT2_multi-task_FP-FFNN_NLL_cycle123_seed_4.csv │ │ │ ├── sEH_SIRT2_multi-task_FP-FFNN_NLL_random_seed_0.csv │ │ │ ├── sEH_SIRT2_multi-task_FP-FFNN_NLL_random_seed_1.csv │ │ │ ├── sEH_SIRT2_multi-task_FP-FFNN_NLL_random_seed_2.csv │ │ │ ├── sEH_SIRT2_multi-task_FP-FFNN_NLL_random_seed_3.csv │ │ │ └── sEH_SIRT2_multi-task_FP-FFNN_NLL_random_seed_4.csv │ │ │ └── OH-FFNN_NLL │ │ │ ├── sEH_SIRT2_multi-task_OH-FFNN_NLL_cycle123_seed_0.csv │ │ │ ├── sEH_SIRT2_multi-task_OH-FFNN_NLL_cycle123_seed_1.csv │ │ │ ├── sEH_SIRT2_multi-task_OH-FFNN_NLL_cycle123_seed_2.csv │ │ │ ├── sEH_SIRT2_multi-task_OH-FFNN_NLL_cycle123_seed_3.csv │ │ │ ├── sEH_SIRT2_multi-task_OH-FFNN_NLL_cycle123_seed_4.csv │ │ │ ├── sEH_SIRT2_multi-task_OH-FFNN_NLL_random_seed_0.csv │ │ │ ├── sEH_SIRT2_multi-task_OH-FFNN_NLL_random_seed_1.csv │ │ │ ├── sEH_SIRT2_multi-task_OH-FFNN_NLL_random_seed_2.csv │ │ │ ├── sEH_SIRT2_multi-task_OH-FFNN_NLL_random_seed_3.csv │ │ │ └── sEH_SIRT2_multi-task_OH-FFNN_NLL_random_seed_4.csv │ └── regression_models_evaluated_as_binary_classifiers │ │ ├── DD1S_CAIX │ │ ├── D-MPNN_MSE │ │ │ ├── DD1S_CAIX_D-MPNN_MSE_bin_eval_random_split_20_thresholds.csv │ │ │ └── DD1S_CAIX_D-MPNN_MSE_bin_eval_random_split_top_0.5_percent.csv │ │ ├── D-MPNN_NLL │ │ │ ├── DD1S_CAIX_D-MPNN_NLL_bin_eval_random_split_20_thresholds.csv │ │ │ └── DD1S_CAIX_D-MPNN_NLL_bin_eval_random_split_top_0.5_percent.csv │ │ ├── DD1S_CAIX_random_guess_bin_eval_random_split_20_thresholds.csv │ │ ├── DD1S_CAIX_random_guess_bin_eval_random_split_top_0.5_percent.csv │ │ ├── FP-FFNN_MSE │ │ │ ├── DD1S_CAIX_FP-FFNN_MSE_bin_eval_random_split_20_thresholds.csv │ │ │ └── DD1S_CAIX_FP-FFNN_MSE_bin_eval_random_split_top_0.5_percent.csv │ │ ├── FP-FFNN_NLL │ │ │ ├── DD1S_CAIX_FP-FFNN_NLL_bin_eval_random_split_20_thresholds.csv │ │ │ └── DD1S_CAIX_FP-FFNN_NLL_bin_eval_random_split_top_0.5_percent.csv │ │ ├── OH-FFNN_MSE │ │ │ ├── DD1S_CAIX_OH-FFNN_MSE_bin_eval_random_split_20_thresholds.csv │ │ │ └── DD1S_CAIX_OH-FFNN_MSE_bin_eval_random_split_top_0.5_percent.csv │ │ └── OH-FFNN_NLL │ │ │ ├── DD1S_CAIX_OH-FFNN_NLL_bin_eval_random_split_20_thresholds.csv │ │ │ └── DD1S_CAIX_OH-FFNN_NLL_bin_eval_random_split_top_0.5_percent.csv │ │ ├── triazine_SIRT2 │ │ ├── D-MPNN_MSE │ │ │ ├── SIRT2_D-MPNN_MSE_bin_eval_random_split_20_thresholds_part_1.csv │ │ │ ├── SIRT2_D-MPNN_MSE_bin_eval_random_split_20_thresholds_part_2.csv │ │ │ ├── SIRT2_D-MPNN_MSE_bin_eval_random_split_20_thresholds_part_3.csv │ │ │ └── SIRT2_D-MPNN_MSE_bin_eval_random_split_top_0.01_percent.csv │ │ ├── D-MPNN_NLL │ │ │ ├── SIRT2_D-MPNN_NLL_bin_eval_random_split_20_thresholds_part_1.csv │ │ │ ├── SIRT2_D-MPNN_NLL_bin_eval_random_split_20_thresholds_part_2.csv │ │ │ ├── SIRT2_D-MPNN_NLL_bin_eval_random_split_20_thresholds_part_3.csv │ │ │ ├── SIRT2_D-MPNN_NLL_bin_eval_random_split_20_thresholds_part_4.csv │ │ │ ├── SIRT2_D-MPNN_NLL_bin_eval_random_split_20_thresholds_part_5.csv │ │ │ └── SIRT2_D-MPNN_NLL_bin_eval_random_split_top_0.01_percent.csv │ │ ├── FP-FFNN_MSE │ │ │ ├── SIRT2_FP-FFNN_MSE_bin_eval_random_split_20_thresholds.csv │ │ │ └── SIRT2_FP-FFNN_MSE_bin_eval_random_split_top_0.01_percent.csv │ │ ├── FP-FFNN_NLL │ │ │ ├── SIRT2_FP-FFNN_NLL_bin_eval_random_split_20_thresholds.csv │ │ │ └── SIRT2_FP-FFNN_NLL_bin_eval_random_split_top_0.01_percent.csv │ │ ├── OH-FFNN_MSE │ │ │ ├── SIRT2_OH-FFNN_MSE_bin_eval_random_split_20_thresholds.csv │ │ │ └── SIRT2_OH-FFNN_MSE_bin_eval_random_split_top_0.01_percent.csv │ │ ├── OH-FFNN_NLL │ │ │ ├── SIRT2_OH-FFNN_NLL_bin_eval_random_split_20_thresholds.csv │ │ │ └── SIRT2_OH-FFNN_NLL_bin_eval_random_split_top_0.01_percent.csv │ │ ├── SIRT2_random_guess_bin_eval_random_split_20_thresholds.csv │ │ └── SIRT2_random_guess_bin_eval_random_split_top_0.01_percent.csv │ │ └── triazine_sEH │ │ ├── D-MPNN_MSE │ │ ├── sEH_D-MPNN_MSE_bin_eval_random_split_20_thresholds.csv │ │ └── sEH_D-MPNN_MSE_bin_eval_random_split_top_0.01_percent.csv │ │ ├── D-MPNN_NLL │ │ ├── sEH_D-MPNN_NLL_bin_eval_random_split_20_thresholds.csv │ │ └── sEH_D-MPNN_NLL_bin_eval_random_split_top_0.01_percent.csv │ │ ├── FP-FFNN_MSE │ │ ├── sEH_FP-FFNN_MSE_bin_eval_random_split_20_thresholds.csv │ │ └── sEH_FP-FFNN_MSE_bin_eval_random_split_top_0.01_percent.csv │ │ ├── FP-FFNN_NLL │ │ ├── sEH_FP-FFNN_NLL_bin_eval_random_split_20_thresholds.csv │ │ └── sEH_FP-FFNN_NLL_bin_eval_random_split_top_0.01_percent.csv │ │ ├── OH-FFNN_MSE │ │ ├── sEH_OH-FFNN_MSE_bin_eval_random_split_20_thresholds.csv │ │ └── sEH_OH-FFNN_MSE_bin_eval_random_split_top_0.01_percent.csv │ │ ├── OH-FFNN_NLL │ │ ├── sEH_OH-FFNN_NLL_bin_eval_random_split_20_thresholds.csv │ │ └── sEH_OH-FFNN_NLL_bin_eval_random_split_top_0.01_percent.csv │ │ ├── sEH_random_guess_bin_eval_random_split_20_thresholds.csv │ │ └── sEH_random_guess_bin_eval_random_split_top_0.01_percent.csv ├── random_baseline.py ├── rank_corr_coeff_eval.py ├── single_model_run.py ├── triazine_MPN.py ├── triazine_MPN_LR_tuning.py ├── triazine_knn_eval_on_test_preds.py ├── triazine_knn_generate_test_preds.py └── visualizations │ ├── DD1S CAIX KNN k optimization result histograms.ipynb │ ├── DD1S CAIX cycle 2 distributional shift.ipynb │ ├── DD1S CAIX disynthon parity plots and 1D histograms.ipynb │ ├── DD1S CAIX histograms and parity plots.ipynb │ ├── DD1S CAIX hyperparameter optimization result histograms.ipynb │ ├── Fixed threshold bin plots.ipynb │ ├── Loss function plots.ipynb │ ├── Multiple thresholds bin plots.ipynb │ ├── Single substructure analysis.ipynb │ ├── Substructure pair analysis.ipynb │ ├── Test performance bar graphs and scatter plots.ipynb │ ├── Triazine 2D histograms.ipynb │ ├── Triazine disynthon parity plots.ipynb │ ├── Triazine generalization parity plots.ipynb │ ├── Triazine parity plots.ipynb │ ├── UMAP plots.ipynb │ ├── UMAP.py │ ├── generate_pubchem_fps.py │ ├── pubchem_smiles.npy.gz │ ├── single_substructure_analysis_get_substructures.py │ ├── triazine_symmetric_BBs.csv │ └── visualize_smis.py ├── featurizers.py ├── losses.py 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