├── LICENSE ├── MOF_Synthesis_Prediction.png ├── README.md ├── code ├── Fingerprint_features │ ├── temperature │ │ ├── ML_LR_GB_RF_GP_METAL_el_ox.py │ │ ├── encode_full_electronic_configuration.py │ │ ├── full.csv │ │ ├── models │ │ │ └── random_forest_regression.joblib │ │ ├── predictions_rawdata │ │ │ ├── y_RFR_10_test.txt │ │ │ ├── y_RFR_10_train.txt │ │ │ ├── y_RFR_1_test.txt │ │ │ ├── y_RFR_1_train.txt │ │ │ ├── y_RFR_2_test.txt │ │ │ ├── y_RFR_2_train.txt │ │ │ ├── y_RFR_3_test.txt │ │ │ ├── y_RFR_3_train.txt │ │ │ ├── y_RFR_4_test.txt │ │ │ ├── y_RFR_4_train.txt │ │ │ ├── y_RFR_5_test.txt │ │ │ ├── y_RFR_5_train.txt │ │ │ ├── y_RFR_6_test.txt │ │ │ ├── y_RFR_6_train.txt │ │ │ ├── y_RFR_7_test.txt │ │ │ ├── y_RFR_7_train.txt │ │ │ ├── y_RFR_8_test.txt │ │ │ ├── y_RFR_8_train.txt │ │ │ ├── y_RFR_9_test.txt │ │ │ ├── y_RFR_9_train.txt │ │ │ ├── y_RFR_test.txt │ │ │ ├── y_RFR_train.txt │ │ │ ├── y_real_10_test.txt │ │ │ ├── y_real_10_train.txt │ │ │ ├── y_real_1_test.txt │ │ │ ├── y_real_1_train.txt │ │ │ ├── y_real_2_test.txt │ │ │ ├── y_real_2_train.txt │ │ │ ├── y_real_3_test.txt │ │ │ ├── y_real_3_train.txt │ │ │ ├── y_real_4_test.txt │ │ │ ├── y_real_4_train.txt │ │ │ ├── y_real_5_test.txt │ │ │ ├── y_real_5_train.txt │ │ │ ├── y_real_6_test.txt │ │ │ ├── y_real_6_train.txt │ │ │ ├── y_real_7_test.txt │ │ │ ├── y_real_7_train.txt │ │ │ ├── y_real_8_test.txt │ │ │ ├── y_real_8_train.txt │ │ │ ├── y_real_9_test.txt │ │ │ ├── y_real_9_train.txt │ │ │ ├── y_real_test.txt │ │ │ └── y_real_train.txt │ │ ├── read_and_calculate.py │ │ ├── scatter_plots │ │ │ └── full_data_RFR.png │ │ └── settings.yml │ └── time │ │ ├── ML_LR_GB_RF_GP_METAL_el_ox.py │ │ ├── edited_full.csv │ │ ├── encode_full_electronic_configuration.py │ │ ├── full.csv │ │ ├── models │ │ └── random_forest_regression.joblib │ │ ├── predictions_rawdata │ │ ├── y_RFR_10_test.txt │ │ ├── y_RFR_10_train.txt │ │ ├── y_RFR_1_test.txt │ │ ├── y_RFR_1_train.txt │ │ ├── y_RFR_2_test.txt │ │ ├── y_RFR_2_train.txt │ │ ├── y_RFR_3_test.txt │ │ ├── y_RFR_3_train.txt │ │ ├── y_RFR_4_test.txt │ │ ├── y_RFR_4_train.txt │ │ ├── y_RFR_5_test.txt │ │ ├── y_RFR_5_train.txt │ │ ├── y_RFR_6_test.txt │ │ ├── y_RFR_6_train.txt │ │ ├── y_RFR_7_test.txt │ │ ├── y_RFR_7_train.txt │ │ ├── y_RFR_8_test.txt │ │ ├── y_RFR_8_train.txt │ │ ├── y_RFR_9_test.txt │ │ ├── y_RFR_9_train.txt │ │ ├── y_RFR_test.txt │ │ ├── y_RFR_train.txt │ │ ├── y_real_10_test.txt │ │ ├── y_real_10_train.txt │ │ ├── y_real_1_test.txt │ │ ├── y_real_1_train.txt │ │ ├── y_real_2_test.txt │ │ ├── y_real_2_train.txt │ │ ├── y_real_3_test.txt │ │ ├── y_real_3_train.txt │ │ ├── y_real_4_test.txt │ │ ├── y_real_4_train.txt │ │ ├── y_real_5_test.txt │ │ ├── y_real_5_train.txt │ │ ├── y_real_6_test.txt │ │ ├── y_real_6_train.txt │ │ ├── y_real_7_test.txt │ │ ├── y_real_7_train.txt │ │ ├── y_real_8_test.txt │ │ ├── y_real_8_train.txt │ │ ├── y_real_9_test.txt │ │ ├── y_real_9_train.txt │ │ ├── y_real_test.txt │ │ └── y_real_train.txt │ │ ├── scatter_plots │ │ └── full_data_RFR.png │ │ └── settings.yml └── RAC_features │ ├── additive │ ├── extended_big_additive_category.csv │ ├── predictions_rawdata │ │ ├── y_RFR_10_test.txt │ │ ├── y_RFR_10_train.txt │ │ ├── y_RFR_1_test.txt │ │ ├── y_RFR_1_train.txt │ │ ├── y_RFR_2_test.txt │ │ ├── y_RFR_2_train.txt │ │ ├── y_RFR_3_test.txt │ │ ├── y_RFR_3_train.txt │ │ ├── y_RFR_4_test.txt │ │ ├── y_RFR_4_train.txt │ │ ├── y_RFR_5_test.txt │ │ ├── y_RFR_5_train.txt │ │ ├── y_RFR_6_test.txt │ │ ├── y_RFR_6_train.txt │ │ ├── y_RFR_7_test.txt │ │ ├── y_RFR_7_train.txt │ │ ├── y_RFR_8_test.txt │ │ ├── y_RFR_8_train.txt │ │ ├── y_RFR_9_test.txt │ │ ├── y_RFR_9_train.txt │ │ ├── y_real_10_test.txt │ │ ├── y_real_10_train.txt │ │ ├── y_real_1_test.txt │ │ ├── y_real_1_train.txt │ │ ├── y_real_2_test.txt │ │ ├── y_real_2_train.txt │ │ ├── y_real_3_test.txt │ │ ├── y_real_3_train.txt │ │ ├── y_real_4_test.txt │ │ ├── y_real_4_train.txt │ │ ├── y_real_5_test.txt │ │ ├── y_real_5_train.txt │ │ ├── y_real_6_test.txt │ │ ├── y_real_6_train.txt │ │ ├── y_real_7_test.txt │ │ ├── y_real_7_train.txt │ │ ├── y_real_8_test.txt │ │ ├── y_real_8_train.txt │ │ ├── y_real_9_test.txt │ │ └── y_real_9_train.txt │ ├── settings.yml │ └── weighted_ML_LR_GB_RF_GP_METAL_el_ox.py │ ├── solvent │ ├── ML_LR_GB_RF_GP_METAL_el_ox.py │ ├── extended_big_one_solvent.csv │ ├── models │ │ └── random_forest_regression.joblib │ ├── predictions_rawdata │ │ ├── RF_feature_importances.txt │ │ ├── RF_feature_names.txt │ │ ├── pred_all_test.txt │ │ ├── pred_all_train.txt │ │ ├── real_all_test.txt │ │ ├── real_all_train.txt │ │ ├── y_RFR_10_test.txt │ │ ├── y_RFR_10_train.txt │ │ ├── y_RFR_1_test.txt │ │ ├── y_RFR_1_train.txt │ │ ├── y_RFR_2_test.txt │ │ ├── y_RFR_2_train.txt │ │ ├── y_RFR_3_test.txt │ │ ├── y_RFR_3_train.txt │ │ ├── y_RFR_4_test.txt │ │ ├── y_RFR_4_train.txt │ │ ├── y_RFR_5_test.txt │ │ ├── y_RFR_5_train.txt │ │ ├── y_RFR_6_test.txt │ │ ├── y_RFR_6_train.txt │ │ ├── y_RFR_7_test.txt │ │ ├── y_RFR_7_train.txt │ │ ├── y_RFR_8_test.txt │ │ ├── y_RFR_8_train.txt │ │ ├── y_RFR_9_test.txt │ │ ├── y_RFR_9_train.txt │ │ ├── y_real_10_test.txt │ │ ├── y_real_10_train.txt │ │ ├── y_real_1_test.txt │ │ ├── y_real_1_train.txt │ │ ├── y_real_2_test.txt │ │ ├── y_real_2_train.txt │ │ ├── y_real_3_test.txt │ │ ├── y_real_3_train.txt │ │ ├── y_real_4_test.txt │ │ ├── y_real_4_train.txt │ │ ├── y_real_5_test.txt │ │ ├── y_real_5_train.txt │ │ ├── y_real_6_test.txt │ │ ├── y_real_6_train.txt │ │ ├── y_real_7_test.txt │ │ ├── y_real_7_train.txt │ │ ├── y_real_8_test.txt │ │ ├── y_real_8_train.txt │ │ ├── y_real_9_test.txt │ │ └── y_real_9_train.txt │ ├── probability_calculation │ │ ├── calculate_prob_new.py │ │ ├── calculate_prob_new_random.py │ │ ├── one_solvent_scaled_five_parameter_solvent1.dat │ │ ├── random_solvent1.dat │ │ └── scaled_five_parameter_local_solvent.dat │ ├── scatter_plots │ │ └── full_data_RFR.png │ └── settings.yml │ ├── temperature │ ├── ML_LR_GB_RF_GP_METAL_el_ox.py │ ├── NN_learing_curve │ │ ├── ML_LR_GB_RF_GP_METAL_el_ox.py │ │ ├── abc.py │ │ ├── do_all.sh │ │ ├── get_avg_mae.py │ │ ├── models.py │ │ ├── new.csv │ │ ├── out │ │ ├── settings.yml │ │ ├── suffled_extended_big_additive_category.csv │ │ ├── summary_101.dat │ │ ├── summary_201.dat │ │ ├── summary_301.dat │ │ ├── summary_401.dat │ │ ├── summary_501.dat │ │ └── summary_601.dat │ ├── RF_learning_curve │ │ ├── 100 │ │ ├── ML_LR_GB_RF_GP_METAL_el_ox.py │ │ ├── abc.py │ │ ├── do_all.sh │ │ ├── extended_big_additive_category.csv │ │ ├── get_avg_mae.py │ │ ├── new.csv │ │ ├── out │ │ ├── settings.yml │ │ ├── suffle_csv.py │ │ ├── suffled_extended_big_additive_category.csv │ │ ├── summary_101.dat │ │ ├── summary_201.dat │ │ ├── summary_301.dat │ │ ├── summary_401.dat │ │ ├── summary_501.dat │ │ └── summary_601.dat │ ├── big.csv │ ├── models │ │ └── random_forest_regression.joblib │ ├── predictions_rawdata │ │ ├── RF_feature_importances.txt │ │ ├── RF_feature_names.txt │ │ ├── pred_all_test.txt │ │ ├── read_and_calculate.py │ │ ├── real_all_test.txt │ │ ├── y_RFR_10_test.txt │ │ ├── y_RFR_10_train.txt │ │ ├── y_RFR_1_test.txt │ │ ├── y_RFR_1_train.txt │ │ ├── y_RFR_2_test.txt │ │ ├── y_RFR_2_train.txt │ │ ├── y_RFR_3_test.txt │ │ ├── y_RFR_3_train.txt │ │ ├── y_RFR_4_test.txt │ │ ├── y_RFR_4_train.txt │ │ ├── y_RFR_5_test.txt │ │ ├── y_RFR_5_train.txt │ │ ├── y_RFR_6_test.txt │ │ ├── y_RFR_6_train.txt │ │ ├── y_RFR_7_test.txt │ │ ├── y_RFR_7_train.txt │ │ ├── y_RFR_8_test.txt │ │ ├── y_RFR_8_train.txt │ │ ├── y_RFR_9_test.txt │ │ ├── y_RFR_9_train.txt │ │ ├── y_real_10_test.txt │ │ ├── y_real_10_train.txt │ │ ├── y_real_1_test.txt │ │ ├── y_real_1_train.txt │ │ ├── y_real_2_test.txt │ │ ├── y_real_2_train.txt │ │ ├── y_real_3_test.txt │ │ ├── y_real_3_train.txt │ │ ├── y_real_4_test.txt │ │ ├── y_real_4_train.txt │ │ ├── y_real_5_test.txt │ │ ├── y_real_5_train.txt │ │ ├── y_real_6_test.txt │ │ ├── y_real_6_train.txt │ │ ├── y_real_7_test.txt │ │ ├── y_real_7_train.txt │ │ ├── y_real_8_test.txt │ │ ├── y_real_8_train.txt │ │ ├── y_real_9_test.txt │ │ └── y_real_9_train.txt │ ├── scatter_plots │ │ └── full_data_RFR.png │ └── settings.yml │ └── time │ ├── ML_LR_GB_RF_GP_METAL_el_ox.py │ ├── edited_big.csv │ ├── models │ └── random_forest_regression.joblib │ ├── predictions_rawdata │ ├── RF_feature_importances.txt │ ├── RF_feature_names.txt │ ├── pred_all_test.txt │ ├── read_and_calculate.py │ ├── real_all_test.txt │ ├── y_RFR_10_test.txt │ ├── y_RFR_10_train.txt │ ├── y_RFR_1_test.txt │ ├── y_RFR_1_train.txt │ ├── y_RFR_2_test.txt │ ├── y_RFR_2_train.txt │ ├── y_RFR_3_test.txt │ ├── y_RFR_3_train.txt │ ├── y_RFR_4_test.txt │ ├── y_RFR_4_train.txt │ ├── y_RFR_5_test.txt │ ├── y_RFR_5_train.txt │ ├── y_RFR_6_test.txt │ ├── y_RFR_6_train.txt │ ├── y_RFR_7_test.txt │ ├── y_RFR_7_train.txt │ ├── y_RFR_8_test.txt │ ├── y_RFR_8_train.txt │ ├── y_RFR_9_test.txt │ ├── y_RFR_9_train.txt │ ├── y_real_10_test.txt │ ├── 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