DCEKit (Data Chemical Engineering toolKit)

For more details on DCEKit, please go to https://datachemeng.com/dcekit/.

Name		Name	Last commit message	Last commit date
Latest commit History 217 Commits
dcekit		dcekit
.gitignore		.gitignore
LICENSE		LICENSE
LICENSE.txt		LICENSE.txt
MANIFEST.in		MANIFEST.in
README.md		README.md
debutanizer_y_measurement_span_10.csv		debutanizer_y_measurement_span_10.csv
demo_DCEGridSearchCV_classification.py		demo_DCEGridSearchCV_classification.py
demo_DCEGridSearchCV_regression.py		demo_DCEGridSearchCV_regression.py
demo_SELFIES_descriptors.py		demo_SELFIES_descriptors.py
demo_SELFIES_structure_generation.py		demo_SELFIES_structure_generation.py
demo_ad.py		demo_ad.py
demo_bagging_classification_no_hyperparameters.py		demo_bagging_classification_no_hyperparameters.py
demo_bagging_classification_with_hyperparameters.py		demo_bagging_classification_with_hyperparameters.py
demo_bagging_regression_no_hyperparameters.py		demo_bagging_regression_no_hyperparameters.py
demo_bagging_regression_with_hyperparameters.py		demo_bagging_regression_with_hyperparameters.py
demo_bayesian_optimization.py		demo_bayesian_optimization.py
demo_bayesian_optimization_multiple_y.py		demo_bayesian_optimization_multiple_y.py
demo_clustering_based_on_correlation_coefficients.py		demo_clustering_based_on_correlation_coefficients.py
demo_cvpfi.py		demo_cvpfi.py
demo_cvpfi_class.py		demo_cvpfi_class.py
demo_cvpfi_gmr.py		demo_cvpfi_gmr.py
demo_decide_number_of_clusters.py		demo_decide_number_of_clusters.py
demo_dnn_class_with_cross_validation_bayesian_optimization.py		demo_dnn_class_with_cross_validation_bayesian_optimization.py
demo_dnn_with_cross_validation_bayesian_optimization.py		demo_dnn_with_cross_validation_bayesian_optimization.py
demo_double_cross_validation_for_pls.py		demo_double_cross_validation_for_pls.py
demo_double_cross_validation_group_for_pls.py		demo_double_cross_validation_group_for_pls.py
demo_elo_pls.py		demo_elo_pls.py
demo_fast_opt_svr_hyperparams_cv.py		demo_fast_opt_svr_hyperparams_cv.py
demo_fast_opt_svr_hyperparams_midknn.py		demo_fast_opt_svr_hyperparams_midknn.py
demo_ga_plsfc.py		demo_ga_plsfc.py
demo_gaoc_gmr.py		demo_gaoc_gmr.py
demo_gmr.py		demo_gmr.py
demo_gmr_with_cross_validation.py		demo_gmr_with_cross_validation.py
demo_gmr_with_cross_validation_bayesian_optimization.py		demo_gmr_with_cross_validation_bayesian_optimization.py
demo_gmr_with_interpolation.py		demo_gmr_with_interpolation.py
demo_gp_kernel_design_cv.py		demo_gp_kernel_design_cv.py
demo_gp_kernel_design_test.py		demo_gp_kernel_design_test.py
demo_gtm.py		demo_gtm.py
demo_gtmr.py		demo_gtmr.py
demo_gtmr_multi_y.py		demo_gtmr_multi_y.py
demo_inverse_gtmr.py		demo_inverse_gtmr.py
demo_inverse_gtmr_with_multi_y.py		demo_inverse_gtmr_with_multi_y.py
demo_iot.py		demo_iot.py
demo_kennard_stone.py		demo_kennard_stone.py
demo_knn_lime.py		demo_knn_lime.py
demo_knn_lomp.py		demo_knn_lomp.py
demo_knn_shap.py		demo_knn_shap.py
demo_lof.py		demo_lof.py
demo_lomp.py		demo_lomp.py
demo_lwpls_r2lm.py		demo_lwpls_r2lm.py
demo_maecce_for_pls.py		demo_maecce_for_pls.py
demo_midknn_in_svr.py		demo_midknn_in_svr.py
demo_opt_ad.py		demo_opt_ad.py
demo_opt_gtm_with_k3nerror.py		demo_opt_gtm_with_k3nerror.py
demo_opt_gtm_with_k3nerror_bo.py		demo_opt_gtm_with_k3nerror_bo.py
demo_opt_gtmr_with_cv_bo_multi_y.py		demo_opt_gtmr_with_cv_bo_multi_y.py
demo_opt_gtmr_with_cv_multi_y.py		demo_opt_gtmr_with_cv_multi_y.py
demo_opt_gtmr_with_cv_multi_y_descriptors.py		demo_opt_gtmr_with_cv_multi_y_descriptors.py
demo_sample_generation_based_on_gmm.py		demo_sample_generation_based_on_gmm.py
demo_sample_generation_restricted.py		demo_sample_generation_restricted.py
demo_search_highly_correlated_variables.py		demo_search_highly_correlated_variables.py
demo_semi_supervised_learning_low_dim_no_hyperparameters.py		demo_semi_supervised_learning_low_dim_no_hyperparameters.py
demo_semi_supervised_learning_low_dim_no_hyperparameters_with_ad.py		demo_semi_supervised_learning_low_dim_no_hyperparameters_with_ad.py
demo_semi_supervised_learning_low_dim_with_hyperparameters.py		demo_semi_supervised_learning_low_dim_with_hyperparameters.py
demo_semi_supervised_learning_low_dim_with_hyperparameters_with_ad.py		demo_semi_supervised_learning_low_dim_with_hyperparameters_with_ad.py
demo_sgtm.py		demo_sgtm.py
demo_structure_generation_on_selfies.py		demo_structure_generation_on_selfies.py
demo_time_series_data_analysis_lwpls_r2lm.py		demo_time_series_data_analysis_lwpls_r2lm.py
demo_train_test_split_with_group_id.py		demo_train_test_split_with_group_id.py
demo_transfer_learning_no_hyperparameters.py		demo_transfer_learning_no_hyperparameters.py
demo_transfer_learning_with_hyperparameters.py		demo_transfer_learning_with_hyperparameters.py
demo_true_gmr.py		demo_true_gmr.py
demo_vbgmr.py		demo_vbgmr.py
demo_vbgmr_with_cross_validation.py		demo_vbgmr_with_cross_validation.py
demo_vbgmr_with_cross_validation_bayesian_optimization.py		demo_vbgmr_with_cross_validation_bayesian_optimization.py
demo_visvr.py		demo_visvr.py
demo_y_randomization.py		demo_y_randomization.py
demo_y_randomization_with_hyperparameter.py		demo_y_randomization_with_hyperparameter.py
descriptors8_with_boiling_point.csv		descriptors8_with_boiling_point.csv
descriptors_with_logS.csv		descriptors_with_logS.csv
descriptors_with_multi_y.csv		descriptors_with_multi_y.csv
interpolated_dataset.csv		interpolated_dataset.csv
iris_with_nan.csv		iris_with_nan.csv
iris_without_species.csv		iris_without_species.csv
molecules_with_boiling_point.csv		molecules_with_boiling_point.csv
molecules_with_logS.csv		molecules_with_logS.csv
numerical_simulation_data.csv		numerical_simulation_data.csv
sample_dataset_for_gaoc_gmr.csv		sample_dataset_for_gaoc_gmr.csv
sample_variable_settings_for_gaoc_gmr.csv		sample_variable_settings_for_gaoc_gmr.csv
settings.csv		settings.csv
setup.py		setup.py
training_data.csv		training_data.csv
virtual_resin.csv		virtual_resin.csv
virtual_resin_x.csv		virtual_resin_x.csv
x_for_prediction.csv		x_for_prediction.csv

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