├── .gitignore ├── Appendix.pdf ├── IDToolkit-logo.png ├── MANIFEST.in ├── README.md ├── datasets └── .gitkeep ├── experiments ├── __init__.py ├── config_tool.py ├── configs │ ├── bayesopt.yaml │ ├── cgan.yaml │ ├── cnn.yaml │ ├── cvae.yaml │ ├── decision_tree.yaml │ ├── gd.yaml │ ├── hyperopt.yaml │ ├── linear_regression.yaml │ ├── mlp.yaml │ ├── nn_default.yaml │ ├── oneplusone.yaml │ ├── random_search.yaml │ ├── reverse_model.yaml │ ├── tandem.yaml │ ├── xgboost.yaml │ └── zoopt.yaml ├── env_speed_benchmark.py ├── main.py ├── plots.py ├── plots │ ├── .gitkeep │ ├── color_filter_iid_target_0_train_no_legend.jpg │ ├── color_filter_iid_target_0_train_no_legend.pdf │ ├── color_filter_iid_target_0_train_no_legend.svg │ ├── color_filter_iid_target_all_train_no_legend.jpg │ ├── color_filter_iid_target_all_train_no_legend.pdf │ ├── color_filter_iid_target_all_train_no_legend.svg │ ├── color_filter_real_target_0_train_no_legend.jpg │ ├── color_filter_real_target_0_train_no_legend.pdf │ ├── color_filter_real_target_0_train_no_legend.svg │ ├── color_filter_real_target_all_train_no_legend.jpg │ ├── color_filter_real_target_all_train_no_legend.pdf │ ├── color_filter_real_target_all_train_no_legend.svg │ ├── forward_pred_color_filter.jpg │ ├── forward_pred_color_filter.svg │ ├── forward_pred_color_filter_no_legend.jpg │ ├── forward_pred_color_filter_no_legend.svg │ ├── forward_pred_multi_layer.jpg │ ├── forward_pred_multi_layer.svg │ ├── forward_pred_multi_layer_no_legend.jpg │ ├── forward_pred_multi_layer_no_legend.svg │ ├── forward_pred_tpv.jpg │ ├── forward_pred_tpv.svg │ ├── forward_pred_tpv_no_legend.jpg │ ├── forward_pred_tpv_no_legend.svg │ ├── multi_layer_0_train.jpg │ ├── multi_layer_0_train.pdf │ ├── multi_layer_0_train.svg │ ├── multi_layer_0_train_no_legend.jpg │ ├── multi_layer_0_train_no_legend.pdf │ ├── multi_layer_0_train_no_legend.svg │ ├── multi_layer_all_train.jpg │ ├── multi_layer_all_train.pdf │ ├── multi_layer_all_train.svg │ ├── multi_layer_all_train_no_legend.jpg │ ├── multi_layer_all_train_no_legend.pdf │ ├── multi_layer_all_train_no_legend.svg │ ├── multi_layer_iid_0_train.jpg │ ├── multi_layer_iid_0_train.pdf │ ├── multi_layer_iid_0_train.svg │ ├── multi_layer_iid_0_train_no_legend.jpg │ ├── multi_layer_iid_0_train_no_legend.pdf │ ├── multi_layer_iid_0_train_no_legend.svg │ ├── multi_layer_iid_all_train.jpg │ ├── multi_layer_iid_all_train.pdf │ ├── multi_layer_iid_all_train.svg │ ├── multi_layer_iid_all_train_no_legend.jpg │ ├── multi_layer_iid_all_train_no_legend.pdf │ ├── multi_layer_iid_all_train_no_legend.svg │ ├── tpv_0_train.jpg │ ├── tpv_0_train.pdf │ ├── tpv_0_train.svg │ ├── tpv_0_train_no_legend.jpg │ ├── tpv_0_train_no_legend.pdf │ ├── tpv_0_train_no_legend.svg │ ├── tpv_all_train.jpg │ ├── tpv_all_train.pdf │ ├── tpv_all_train.svg │ ├── tpv_all_train_no_legend.jpg │ ├── tpv_all_train_no_legend.pdf │ ├── tpv_all_train_no_legend.svg │ ├── tpv_iid_0_train.jpg │ ├── tpv_iid_0_train.pdf │ ├── tpv_iid_0_train.svg │ ├── tpv_iid_0_train_no_legend.jpg │ ├── tpv_iid_0_train_no_legend.pdf │ ├── tpv_iid_0_train_no_legend.svg │ ├── tpv_iid_all_train.jpg │ ├── tpv_iid_all_train.pdf │ ├── tpv_iid_all_train.svg │ ├── tpv_iid_all_train_no_legend.jpg │ ├── tpv_iid_all_train_no_legend.pdf │ └── tpv_iid_all_train_no_legend.svg ├── plots_forward_predict.py └── utils.py ├── gen_data.py ├── inverse_design_benchmark ├── __init__.py ├── algorithms │ ├── __init__.py │ ├── bayesopt.py │ ├── hyperopt.py │ ├── neural_network_predictor.py │ ├── neural_opt.py │ ├── nn_models │ │ ├── __init__.py │ │ ├── cgan.py │ │ ├── cnn.py │ │ ├── cvae.py │ │ ├── gd.py │ │ ├── mlp.py │ │ ├── rev.py │ │ └── tandem.py │ ├── oneplusone.py │ ├── opt_base.py │ ├── predictor_base.py │ ├── random_search.py │ ├── sklearn_predictor.py │ └── zoopt.py ├── assets │ ├── color_filter_model │ │ └── CIE-XYZ curve data.csv │ ├── multi_layer_model │ │ ├── Material_Database │ │ │ ├── Ag │ │ │ │ ├── Ag_Fit_eps_i.txt │ │ │ │ ├── Ag_Fit_eps_r.txt │ │ │ │ ├── Ag_origin_experiment_data │ │ │ │ │ └── 1.txt │ │ │ │ ├── article.txt │ │ │ │ ├── cstdata.txt │ │ │ │ ├── final_0.2-25_Ag.txt │ │ │ │ └── origin.txt │ │ │ ├── Al2O3 │ │ │ │ ├── Al2O3.txt │ │ │ │ ├── Al2O3_Fit_eps_i.txt │ │ │ │ ├── Al2O3_Fit_eps_r.txt │ │ │ │ ├── Al2O3_origin_experiment_data │ │ │ │ │ ├── Al2O3.xlsx │ │ │ │ │ └── Al2O3_1.54-14.28.txt │ │ │ │ ├── article.txt │ │ │ │ └── cstdata.txt │ │ │ ├── AlN │ │ │ │ ├── AlN.txt │ │ │ │ ├── AlN_Fit_eps_i.txt │ │ │ │ ├── AlN_Fit_eps_r.txt │ │ │ │ ├── AlN_origin_experiment_data │ │ │ │ │ ├── origin_0.2-1.69.txt │ │ │ │ │ └── origin_2-20.txt │ │ │ │ ├── article.txt │ │ │ │ └── cstdata.txt │ │ │ ├── MgF2 │ │ │ │ ├── MgF2.txt │ │ │ │ ├── MgF2_Fit_eps_i.txt │ │ │ │ ├── MgF2_Fit_eps_r.txt │ │ │ │ ├── MgF2_origin_experiment_data │ │ │ │ │ └── MgF2.txt │ │ │ │ ├── article.txt │ │ │ │ └── cstdata.txt │ │ │ ├── SiC │ │ │ │ ├── SiC_Fit_eps_i.txt │ │ │ │ ├── SiC_Fit_eps_r.txt │ │ │ │ ├── SiC_origin_experiment_data │ │ │ │ │ └── 1.txt │ │ │ │ ├── article.txt │ │ │ │ ├── cstdata.txt │ │ │ │ └── final_0.006-131_SiC.txt │ │ │ ├── SiO2 │ │ │ │ ├── SiO2_Fit_eps_i.txt │ │ │ │ ├── SiO2_Fit_eps_r.txt │ │ │ │ ├── Sio2_origin_experiment_data │ │ │ │ │ ├── Sio2_0.25-2.5.csv │ │ │ │ │ ├── Sio2_1.5-14.3.csv │ │ │ │ │ └── Sio2_7_50.csv │ │ │ │ └── final_0.2-20_SiO2.txt │ │ │ ├── TiO2 │ │ │ │ ├── TiO2_Fit_eps_i.txt │ │ │ │ ├── TiO2_Fit_eps_r.txt │ │ │ │ ├── TiO2_origin_experiment_data │ │ │ │ │ └── 0.12-125.txt │ │ │ │ ├── article.txt │ │ │ │ ├── cstdata.txt │ │ │ │ └── final_0.3-20.txt │ │ │ └── ZnO │ │ │ │ ├── ZnO.txt │ │ │ │ ├── ZnO_Fit_eps_i.txt │ │ │ │ ├── ZnO_Fit_eps_r.txt │ │ │ │ ├── ZnO_origin_experiment_data │ │ │ │ └── Al2O3_1.54-14.28.txt │ │ │ │ ├── article.txt │ │ │ │ └── cstdata.txt │ │ └── target.txt │ └── tpv_model │ │ ├── background │ │ ├── straight_refl_flux_350.txt │ │ ├── straight_refl_flux_380.txt │ │ ├── straight_refl_flux_410.txt │ │ ├── straight_refl_flux_440.txt │ │ ├── straight_refl_flux_470.txt │ │ ├── straight_refl_flux_500.txt │ │ ├── straight_trans_flux_350.txt │ │ ├── straight_trans_flux_380.txt │ │ ├── straight_trans_flux_410.txt │ │ ├── straight_trans_flux_440.txt │ │ ├── straight_trans_flux_470.txt │ │ └── straight_trans_flux_500.txt │ │ └── tpv_target.txt ├── envs │ ├── __init__.py │ ├── base.py │ ├── color_filter_env.py │ ├── color_filter_model.py │ ├── debug_env.py │ ├── multi_layer_env.py │ ├── multi_layer_model.py │ ├── tpv_env.py │ └── tpv_model.py ├── parameter_space │ ├── __init__.py │ ├── base.py │ ├── category.py │ ├── combine.py │ └── uniform.py └── utils │ ├── __init__.py │ ├── data.py │ └── state.py ├── requirements.txt ├── sample_scripts ├── forward_prediction.sh ├── inverse_design_deep.sh ├── inverse_design_iterative.sh └── inverse_design_iterative_with_surrogate.sh └── setup.py /.gitignore: -------------------------------------------------------------------------------- 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