From ce2f1954073b55ac93ff709cad09db4539312f41 Mon Sep 17 00:00:00 2001 From: George Batchkala Date: Sun, 13 Sep 2020 13:44:38 +0100 Subject: [PATCH] rerun everything with new labels, titles --- ...prepare_extended_grid_search_results.ipynb | 21 ++++++++++++++----- 1 file changed, 16 insertions(+), 5 deletions(-) diff --git a/notebooks/prepare_extended_grid_search_results.ipynb b/notebooks/prepare_extended_grid_search_results.ipynb index 88e8b21..2119f17 100644 --- a/notebooks/prepare_extended_grid_search_results.ipynb +++ b/notebooks/prepare_extended_grid_search_results.ipynb @@ -60,7 +60,7 @@ "text": [ "all_plots.ipynb\r\n", "colab_extended_GPflow_pipeline.ipynb\r\n", - "colab_extended_ci_rf_and_gp_saving_results.ipynb\r\n", + "colab_extended_ci-rf-gp_xgb-sota-check_results.ipynb\r\n", "colab_extended_grid_search_pipeline.ipynb\r\n", "colab_reproducing_ci_gp.ipynb\r\n", "colab_reproducing_ci_rf.ipynb\r\n", @@ -92,10 +92,12 @@ "text": [ "esol_original_extended_full_multiple_ci_runs_pred_gp.csv\r\n", "esol_original_extended_full_multiple_ci_runs_pred_rf.csv\r\n", + "esol_original_extended_full_multiple_ci_runs_pred_xgb.csv\r\n", "esol_original_extended_full_multiple_ci_runs_std_gp.csv\r\n", "esol_original_extended_full_multiple_ci_runs_std_rf.csv\r\n", "esol_original_extended_full_multiple_ci_runs_true_gp.csv\r\n", "esol_original_extended_full_multiple_ci_runs_true_rf.csv\r\n", + "esol_original_extended_full_multiple_ci_runs_true_xgb.csv\r\n", "esol_original_extended_gp_tanimoto_train_test_scores.pickle\r\n", "esol_original_extended_gp_tanimoto_val_scores.pickle\r\n", "esol_original_extended_random_search_best_params_full.pickle\r\n", @@ -107,20 +109,24 @@ "esol_original_extended_random_search_grid_params_reduced.pickle\r\n", "esol_original_extended_reduced_multiple_ci_runs_pred_gp.csv\r\n", "esol_original_extended_reduced_multiple_ci_runs_pred_rf.csv\r\n", + "esol_original_extended_reduced_multiple_ci_runs_pred_xgb.csv\r\n", "esol_original_extended_reduced_multiple_ci_runs_std_gp.csv\r\n", "esol_original_extended_reduced_multiple_ci_runs_std_rf.csv\r\n", "esol_original_extended_reduced_multiple_ci_runs_true_gp.csv\r\n", "esol_original_extended_reduced_multiple_ci_runs_true_rf.csv\r\n", + "esol_original_extended_reduced_multiple_ci_runs_true_xgb.csv\r\n", "esol_original_reproducing_random_search_best_params.pickle\r\n", "esol_original_reproducing_random_search_best_train_test_scores.pickle\r\n", "esol_original_reproducing_random_search_best_val_scores.pickle\r\n", "esol_original_reproducing_random_search_grid_params.pickle\r\n", "freesolv_original_extended_full_multiple_ci_runs_pred_gp.csv\r\n", "freesolv_original_extended_full_multiple_ci_runs_pred_rf.csv\r\n", + "freesolv_original_extended_full_multiple_ci_runs_pred_xgb.csv\r\n", "freesolv_original_extended_full_multiple_ci_runs_std_gp.csv\r\n", "freesolv_original_extended_full_multiple_ci_runs_std_rf.csv\r\n", "freesolv_original_extended_full_multiple_ci_runs_true_gp.csv\r\n", "freesolv_original_extended_full_multiple_ci_runs_true_rf.csv\r\n", + "freesolv_original_extended_full_multiple_ci_runs_true_xgb.csv\r\n", "freesolv_original_extended_gp_tanimoto_train_test_scores.pickle\r\n", "freesolv_original_extended_gp_tanimoto_val_scores.pickle\r\n", "freesolv_original_extended_random_search_best_params_full.pickle\r\n", @@ -319,7 +325,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "freesolv : Solvation Energy\n", + "freesolv : Solvation Free Energy\n", "esol : Log Solubility\n", "lipophilicity : Octanol/Water Distribution Coefficient\n" ] @@ -345,7 +351,7 @@ "output_type": "stream", "text": [ "freesolv : (kcal/mol)\n", - "esol : (mol/litre)\n", + "esol : \n", "lipophilicity : (logD)\n" ] } @@ -474,10 +480,12 @@ "text": [ "esol_original_extended_full_multiple_ci_runs_pred_gp.csv\r\n", "esol_original_extended_full_multiple_ci_runs_pred_rf.csv\r\n", + "esol_original_extended_full_multiple_ci_runs_pred_xgb.csv\r\n", "esol_original_extended_full_multiple_ci_runs_std_gp.csv\r\n", "esol_original_extended_full_multiple_ci_runs_std_rf.csv\r\n", "esol_original_extended_full_multiple_ci_runs_true_gp.csv\r\n", "esol_original_extended_full_multiple_ci_runs_true_rf.csv\r\n", + "esol_original_extended_full_multiple_ci_runs_true_xgb.csv\r\n", "esol_original_extended_gp_tanimoto_train_test_scores.pickle\r\n", "esol_original_extended_gp_tanimoto_val_scores.pickle\r\n", "esol_original_extended_random_search_best_params_full.pickle\r\n", @@ -489,23 +497,26 @@ "esol_original_extended_random_search_grid_params_reduced.pickle\r\n", "esol_original_extended_reduced_multiple_ci_runs_pred_gp.csv\r\n", "esol_original_extended_reduced_multiple_ci_runs_pred_rf.csv\r\n", + "esol_original_extended_reduced_multiple_ci_runs_pred_xgb.csv\r\n", "esol_original_extended_reduced_multiple_ci_runs_std_gp.csv\r\n", "esol_original_extended_reduced_multiple_ci_runs_std_rf.csv\r\n", "esol_original_extended_reduced_multiple_ci_runs_true_gp.csv\r\n", "esol_original_extended_reduced_multiple_ci_runs_true_rf.csv\r\n", + "esol_original_extended_reduced_multiple_ci_runs_true_xgb.csv\r\n", "esol_original_reproducing_random_search_best_params.pickle\r\n", "esol_original_reproducing_random_search_best_train_test_scores.pickle\r\n", "esol_original_reproducing_random_search_best_val_scores.pickle\r\n", "esol_original_reproducing_random_search_grid_params.pickle\r\n", "freesolv_original_extended_full_multiple_ci_runs_pred_gp.csv\r\n", "freesolv_original_extended_full_multiple_ci_runs_pred_rf.csv\r\n", + "freesolv_original_extended_full_multiple_ci_runs_pred_xgb.csv\r\n", "freesolv_original_extended_full_multiple_ci_runs_std_gp.csv\r\n", "freesolv_original_extended_full_multiple_ci_runs_std_rf.csv\r\n", "freesolv_original_extended_full_multiple_ci_runs_true_gp.csv\r\n", "freesolv_original_extended_full_multiple_ci_runs_true_rf.csv\r\n", + "freesolv_original_extended_full_multiple_ci_runs_true_xgb.csv\r\n", "freesolv_original_extended_gp_tanimoto_train_test_scores.pickle\r\n", - "freesolv_original_extended_gp_tanimoto_val_scores.pickle\r", - "\r\n", + "freesolv_original_extended_gp_tanimoto_val_scores.pickle\r\n", "freesolv_original_extended_random_search_best_params_full.pickle\r\n", "freesolv_original_extended_random_search_best_train_test_scores_full.pickle\r\n", "freesolv_original_extended_random_search_best_val_scores_full.pickle\r\n",