rerun everything with new labels, titles

GeorgeBatch · Sep 13, 2020 · ce2f195 · ce2f195
1 parent 5efcdeb
commit ce2f195
Showing 1 changed file with 16 additions and 5 deletions.
diff --git 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",