GENERATE_utils

BO_workflow(self, Xy_data, csv_df, ML_model)

Load hyperparameter space and perform a Bayesian optimization

PFI_workflow(self, csv_df, ML_model, Xy_data)

Filter off parameters with low PFI (not relevant in the model)

calc_desc_keep(self, Xy_data, PFI_discard_cols)

Calculate number of descriptors to keep in the PFI model

detect_best(folder)

Check which combination led to the best results

heatmap_workflow(self, folder_hm)

Create matrix of ML models, training sizes and errors/precision

save_pfi_csv(self, csv_df, name_csv_hyperopt, PFI_dict, Xy_data_PFI, ML_model)

Saves CSV files with PFI models and information

set_sets(csv_df, Xy_data)

Set a new column for the sets, including test set (if any)