diff --git a/.gitignore b/.gitignore index 84f1054e..bac538bb 100644 --- a/.gitignore +++ b/.gitignore @@ -58,6 +58,7 @@ qolmat/.converge examples/*.ipynb examples/figures/* examples/data/* +!examples/data/imp_pred/ examples/local @@ -66,3 +67,4 @@ examples/local # Logs nohup.txt +examples/mlruns/* diff --git a/environment.ci.yml b/environment.ci.yml index 86949837..5488e6f2 100644 --- a/environment.ci.yml +++ b/environment.ci.yml @@ -6,6 +6,7 @@ dependencies: - codecov - flake8 - matplotlib + - plotly - mypy - numpy - numpydoc diff --git a/environment.dev.yml b/environment.dev.yml index 9c14ff64..093ae7bb 100644 --- a/environment.dev.yml +++ b/environment.dev.yml @@ -34,4 +34,8 @@ dependencies: - pytest-cov==4.0.0 - pytest-mock==3.10.0 - sphinx_markdown_tables==0.0.17 + - plotly + - xgboost + - torch + - datasets - -e . diff --git a/examples/benchmark_impu_predicter.md b/examples/benchmark_impu_predicter.md new file mode 100644 index 00000000..da519578 --- /dev/null +++ b/examples/benchmark_impu_predicter.md @@ -0,0 +1,1374 @@ +--- +jupyter: + jupytext: + text_representation: + extension: .md + format_name: markdown + format_version: '1.3' + jupytext_version: 1.14.4 + kernelspec: + display_name: qolmat-_zMstDTT + language: python + name: python3 +--- + +```python +%reload_ext autoreload +%autoreload 2 + +import sys +sys.path.append('/home/ec2-user/qolmat/') + +# import warnings +# warnings.filterwarnings('error') +import pandas as pd +import numpy as np +import pickle +from scipy import stats +import matplotlib.pyplot as plt +import plotly.graph_objects as go +import scikit_posthocs as sp + +from datasets import load_dataset + +import qolmat.benchmark.imputer_predictor as imppred +``` + +# Load data + +```python +# # from urllib import request +# # import zipfile + +# # data_url = "https://archive.ics.uci.edu/static/public/20/census+income.zip" +# data_path = "data/census+income" +# # request.urlretrieve(data_url, data_path + ".zip") +# # with zipfile.ZipFile(data_path + ".zip", "r") as zip_ref: +# # zip_ref.extractall(data_path) + +# data_types = {'age': 'int32', 'workclass': 'string', 'fnlwgt': 'float32', 'education': 'string', 'education-num': 'int32', 'marital-status': 'string', 'occupation': 'string', 'relationship': 'string', 'race': 'string', 'sex': 'string', 'capital-gain': 'float32', 'capital-loss': 'float32', 'hours-per-week': 'int32', 'native-country': 'string', 'income': 'string'} +# df_data = pd.read_csv(data_path+"/adult.data", header=None, names=data_types.keys(), dtype=data_types) + +# columns_categorical = df_data.dtypes[(df_data.dtypes=='string')].index.to_list() +# columns_numerical = df_data.dtypes[(df_data.dtypes=='float32') | (df_data.dtypes=='int32')].index.to_list() + +# print(f'df shape: {df_data.shape}, cols cat: {len(columns_categorical)}, cols num: {len(columns_numerical)}') +``` + +```python +# data_path = "data/conductors.csv" +# df_data = pd.read_csv(data_path) + +# columns_categorical = df_data.dtypes[(df_data.dtypes=='int64')].index.to_list() +# columns_numerical = df_data.dtypes[(df_data.dtypes=='float64')].index.to_list() + +# print(f'df shape: {df_data.shape}, cols cat: {len(columns_categorical)}, cols num: {len(columns_numerical)}') +``` + +```python +# from datasets import load_dataset + +# dataset = load_dataset("inria-soda/tabular-benchmark", data_files="reg_num/wine_quality.csv") +# df_data = dataset["train"].to_pandas() +# column_target = df_data.columns.to_list()[-1] +# columns_numerical = df_data.select_dtypes(include='number').columns.tolist() +# columns_categorical = df_data.select_dtypes(include='object').columns.tolist() + +# print(f'df shape: {df_data.shape}, cols cat: {len(columns_categorical)}, cols num: {len(columns_numerical)}') +``` + +# Experiment + +```python +# from sklearn.compose import ColumnTransformer +# from sklearn import preprocessing + +# from qolmat.benchmark import missing_patterns +# from qolmat.imputations import imputers, imputers_pytorch +# from qolmat.imputations.diffusions import ddpms + +# from sklearn.linear_model import Ridge, RidgeClassifier +# from sklearn.ensemble import HistGradientBoostingClassifier, HistGradientBoostingRegressor +# from xgboost import XGBClassifier, XGBRegressor +# from lightgbm import LGBMRegressor, LGBMClassifier + +# # Hole generators +# hole_generators = [ +# # None, +# # missing_patterns.MCAR(ratio_masked=0.1), +# missing_patterns.MCAR(ratio_masked=0.3), +# # missing_patterns.MCAR(ratio_masked=0.5), +# # missing_patterns.MCAR(ratio_masked=0.7), +# ] + +# imputation_pipelines = [None, +# # {"imputer": imputers.ImputerMean()}, +# {"imputer": imputers.ImputerEM(max_iter_em=2, method='mle')}, +# ] + +# # Prediction pipelines +# transformers = [] +# columns_numerical_ = [col for col in columns_numerical if col != column_target] +# if len(columns_numerical_) != 0: +# transformers.append(("num", preprocessing.StandardScaler(), columns_numerical_)) +# columns_categorical_ = [col for col in columns_categorical if col != column_target] +# if len(columns_categorical) != 0: +# transformers.append(("cat", preprocessing.OrdinalEncoder(), columns_categorical_)) +# transformer_prediction_x = ColumnTransformer(transformers=transformers) + +# target_prediction_pipeline_pairs = {} + +# if column_target in columns_numerical: +# transformer_prediction_y = ColumnTransformer( +# transformers=[ +# ("y_num", preprocessing.StandardScaler(), [column_target]), +# ] +# ) +# target_prediction_pipeline_pairs[column_target] = [ +# { +# "transformer_x": transformer_prediction_x, +# "transformer_y": transformer_prediction_y, +# "predictor": Ridge(), +# "handle_nan": False, +# }, +# ] + +# benchmark = imppred.BenchmarkImputationPrediction( +# n_masks=1, +# n_folds=2, +# imputation_metrics=["mae", "KL_columnwise"], +# prediction_metrics=["mae"], +# ) + +# results = benchmark.compare( +# df_data=df_data.iloc[:1000], +# columns_numerical=columns_numerical, +# columns_categorical=columns_categorical, +# file_path=f"data/benchmark_prediction.pkl", +# hole_generators=hole_generators, +# imputation_pipelines=imputation_pipelines, +# target_prediction_pipeline_pairs=target_prediction_pipeline_pairs, +# ) + +# results = pd.read_pickle('data/benchmark_prediction.pkl') +# results_agg = imppred.get_benchmark_aggregate(results, cols_groupby=['hole_generator', 'ratio_masked', 'imputer', 'predictor']) +# results_agg +``` + +## Computational time + +```python +# from qolmat.imputations import imputers, imputers_pytorch +# from qolmat.imputations.diffusions import ddpms +# from qolmat.benchmark import missing_patterns +# from xgboost import XGBRegressor +# import time + +# imputers = [ +# imputers.ImputerMedian(), +# imputers.ImputerShuffle(), +# imputers.ImputerMICE(estimator=XGBRegressor(tree_method="hist", n_jobs=1), max_iter=100), +# imputers.ImputerKNN(), +# imputers.ImputerRPCA(max_iterations=100), +# imputers.ImputerEM(max_iter_em=100, method="mle"), +# imputers_pytorch.ImputerDiffusion(model=ddpms.TabDDPM(num_sampling=50), batch_size=1000, epochs=100) +# ] + +# benchmark_duration_rows = [] +# num_cols = 5 +# for num_rows in [100, 150]: +# df_sub_data = df_data.iloc[:num_rows, :num_cols] +# hole_generator = missing_patterns.MCAR(ratio_masked=0.1) +# df_sub_mask = hole_generator.split(df_sub_data)[0] +# df_sub_data[df_sub_mask] = np.nan + +# for imputer in imputers: +# start_time = time.time() +# imputer = imputer.fit(df_sub_data) +# duration_imputation_fit = time.time() - start_time + +# start_time = time.time() +# df_imputed = imputer.transform(df_sub_data) +# duration_imputation_transform = time.time() - start_time + +# benchmark_duration_rows.append({ +# 'imputer': imputer.__class__.__name__, +# 'n_columns': df_sub_data.shape[1], +# 'size_data': df_sub_data.shape[0], +# 'duration_imputation_fit': duration_imputation_fit, +# 'duration_imputation_transform': duration_imputation_transform, +# }) + +# benchmark_duration_cols = [] +# num_rows = 100 +# for num_cols in [5, 6]: +# df_sub_data = df_data.iloc[:num_rows, :num_cols] +# hole_generator = missing_patterns.MCAR(ratio_masked=0.1) +# df_sub_mask = hole_generator.split(df_sub_data)[0] +# df_sub_data[df_sub_mask] = np.nan + +# for imputer in imputers: +# start_time = time.time() +# imputer = imputer.fit(df_sub_data) +# duration_imputation_fit = time.time() - start_time + +# start_time = time.time() +# df_imputed = imputer.transform(df_sub_data) +# duration_imputation_transform = time.time() - start_time + +# benchmark_duration_cols.append({ +# 'imputer': imputer.__class__.__name__, +# 'n_columns': df_sub_data.shape[1], +# 'size_data': df_sub_data.shape[0], +# 'duration_imputation_fit': duration_imputation_fit, +# 'duration_imputation_transform': duration_imputation_transform, +# }) + +# df_benchmark_rows = pd.DataFrame(benchmark_duration_rows) +# with open('data/imp_pred/benchmark_time_rows.pkl', "wb") as handle: +# pickle.dump(df_benchmark_rows, handle, protocol=pickle.HIGHEST_PROTOCOL) + +# df_benchmark_cols = pd.DataFrame(benchmark_duration_cols) +# with open('data/imp_pred/benchmark_time_cols.pkl', "wb") as handle: +# pickle.dump(df_benchmark_cols, handle, protocol=pickle.HIGHEST_PROTOCOL) +``` + +# Checking state of experiments + +```python +# results = pd.read_pickle('data/imp_pred/benchmark_houses.pkl') +# results = pd.read_pickle('data/imp_pred/benchmark_elevators.pkl') +# results = pd.read_pickle('data/imp_pred/benchmark_MiamiHousing2016.pkl') +# results = pd.read_pickle('data/imp_pred/benchmark_Brazilian_houses.pkl') +# results = pd.read_pickle('data/imp_pred/benchmark_sulfur.pkl') +# results = pd.read_pickle('data/imp_pred/benchmark_wine_quality.pkl') +``` + +```python +# visualize_mlflow(results, exp_name='census_income') +``` + +```python +# results_agg = imppred.get_benchmark_aggregate(results, cols_groupby=['hole_generator', 'ratio_masked', 'imputer', 'predictor']) +# display(results_agg) +``` + +```python +# selected_columns=['n_fold', 'hole_generator', 'ratio_masked', 'imputer', 'predictor', 'prediction_score_nan_mae', 'duration_imputation_fit'] +# fig = imppred.visualize_plotly(results, selected_columns=selected_columns) +# fig.update_layout(height=300, width=1000) +# fig +``` + +# Export + +```python +# results_1 = pd.read_pickle('data/imp_pred/benchmark_sulfur.pkl') +# results_1['dataset'] = 'sulfur' +# results_2 = pd.read_pickle('data/imp_pred/benchmark_wine_quality.pkl') +# results_2['dataset'] = 'wine_quality' +# results_3 = pd.read_pickle('data/imp_pred/benchmark_MiamiHousing2016.pkl') +# results_3['dataset'] = 'MiamiHousing2016' +# results_4 = pd.read_pickle('data/imp_pred/benchmark_elevators.pkl') +# results_4['dataset'] = 'elevators' +# results_5 = pd.read_pickle('data/imp_pred/benchmark_houses.pkl') +# results_5['dataset'] = 'houses' +# results_6 = pd.read_pickle('data/imp_pred/benchmark_Brazilian_houses.pkl') +# results_6['dataset'] = 'Brazilian_houses' +# results_7 = pd.read_pickle('data/imp_pred/benchmark_Bike_Sharing_Demand.pkl') +# results_7['dataset'] = 'Bike_Sharing_Demand' +# results_8 = pd.read_pickle('data/imp_pred/benchmark_diamonds.pkl') +# results_8['dataset'] = 'diamonds' +# results_9 = pd.read_pickle('data/imp_pred/benchmark_medical_charges.pkl') +# results_9['dataset'] = 'medical_charges' + +# results = pd.concat([results_1, results_2, results_3, +# results_4, results_5, results_6, +# results_7, results_8, results_9,]).reset_index(drop=True) +# with open('data/imp_pred/benchmark_all.pkl', "wb") as handle: +# pickle.dump(results, handle, protocol=pickle.HIGHEST_PROTOCOL) + +# # results = pd.read_pickle('data/imp_pred/benchmark_all.pkl') + +# results_agg = imppred.get_benchmark_aggregate(results, cols_groupby=['dataset', 'hole_generator', 'ratio_masked', 'imputer', 'predictor']) + +# results_agg.reset_index(inplace=True) +# results_agg.columns = ['_'.join(col).replace('__', '') for col in results_agg.columns.values] +# results_agg.to_csv('data/imp_pred/benchmark_all.csv', index=False) +``` + +```python +# results_1 = pd.read_pickle('data/imp_pred/benchmark_sulfur_new.pkl') +# results_1['dataset'] = 'sulfur' +# results_2 = pd.read_pickle('data/imp_pred/benchmark_wine_quality_new.pkl') +# results_2['dataset'] = 'wine_quality' +# results_3 = pd.read_pickle('data/imp_pred/benchmark_MiamiHousing2016_new.pkl') +# results_3['dataset'] = 'MiamiHousing2016' +# results_4 = pd.read_pickle('data/imp_pred/benchmark_elevators_new.pkl') +# results_4['dataset'] = 'elevators' +# results_5 = pd.read_pickle('data/imp_pred/benchmark_houses_new.pkl') +# results_5['dataset'] = 'houses' +# results_6 = pd.read_pickle('data/imp_pred/benchmark_Brazilian_houses_new.pkl') +# results_6['dataset'] = 'Brazilian_houses' +# results_7 = pd.read_pickle('data/imp_pred/benchmark_Bike_Sharing_Demand_new.pkl') +# results_7['dataset'] = 'Bike_Sharing_Demand' +# results_8 = pd.read_pickle('data/imp_pred/benchmark_diamonds_new.pkl') +# results_8['dataset'] = 'diamonds' +# results_9 = pd.read_pickle('data/imp_pred/benchmark_medical_charges_new.pkl') +# results_9['dataset'] = 'medical_charges' + +# results = pd.concat([results_1, results_2, results_3, +# results_4, results_5, results_6, +# results_7, results_8, results_9]).reset_index(drop=True) +# with open('data/imp_pred/benchmark_all_new.pkl', "wb") as handle: +# pickle.dump(results, handle, protocol=pickle.HIGHEST_PROTOCOL) + +# results_agg = imppred.get_benchmark_aggregate(results, cols_groupby=['dataset', 'hole_generator', 'ratio_masked', 'imputer', 'predictor']) + +# results_agg.reset_index(inplace=True) +# results_agg.columns = ['_'.join(col).replace('__', '') for col in results_agg.columns.values] +# results_agg.to_csv('data/imp_pred/benchmark_all_new.csv', index=False) +``` + +# Benchmark + +```python +# results = pd.read_pickle('data/imp_pred/benchmark_all_new.pkl') +# results_plot = results.copy() + +results_plot = pd.read_pickle('data/imp_pred/benchmark_plot.pkl') +``` + +```python +# results_agg = imppred.get_benchmark_aggregate(results, cols_groupby=['dataset', 'hole_generator', 'ratio_masked', 'imputer', 'predictor'], keep_values=True) +# display(results_agg) +``` + +```python +num_dataset = len(results_plot['dataset'].unique()) +num_predictor = len(results_plot['predictor'].unique()) +num_imputer = len(results_plot['imputer'].unique()) - 1 +num_fold = len(results_plot['n_fold'].unique()) +# We remove the case [hole_generator=None, ratio_masked=0, n_mask=nan] +num_mask = len(results_plot['n_mask'].unique()) - 1 +num_ratio_masked = len(results_plot['ratio_masked'].unique()) - 1 +num_trial = num_fold * num_mask + +print(f"datasets: {results_plot['dataset'].unique()}") +print(f"predictor: {results_plot['predictor'].unique()}") +print(f"imputer: {results_plot['imputer'].unique()}") +``` + +```python +dict_type_set = {"test_set": "test sets", "train_set": "train sets"} +dict_metric = {"wmape": "WMAPE", "dist_corr_pattern": "Corr. distance"} +``` + +```python +results_plot[['dataset', 'hole_generator', 'ratio_masked', 'imputer', 'predictor']] +``` + +## The Friedman test on performance differences + +Friedman test tests the null hypothesis that performance scores of different imputers in the same trial and configuration have the same distribution. +E.g., we have N sets of performance scores for N imputers. Each set has a size of M trials/configurations. + +https://docs.scipy.org/doc/scipy/reference/generated/scipy.stats.friedmanchisquare.html + + +### Prediction performance + + +For each ratio of nans, for each predictors and for all configurations, the prediction performance scores between **different imputers** are statistically different. + +```python +# metric = "mae" +metric = "wmape" +# type_set = 'nan' +type_set = 'notnan' + +imppred.statistic_test(results_plot[results_plot['imputer']!='None'], col_evaluated=f'prediction_score_{type_set}_{metric}', cols_grouped=['dataset', 'n_fold', 'hole_generator', 'ratio_masked', 'n_mask', 'predictor', 'imputer'], cols_displayed=['ratio_masked', 'predictor'], func=stats.friedmanchisquare) +``` + +For each ratio of nans, for each imputers and for all configurations, the prediction performance scores between **different predictors** are statistically different. + +```python +# metric = "mae" +metric = "wmape" +# type_set = 'nan' +type_set = 'notnan' + +imppred.statistic_test(results_plot[results_plot['imputer']!='None'], col_evaluated=f'prediction_score_{type_set}_{metric}', cols_grouped=['dataset', 'n_fold', 'hole_generator', 'ratio_masked', 'n_mask', 'imputer', 'predictor'], cols_displayed=['ratio_masked', 'imputer'], func=stats.friedmanchisquare) +``` + +For each ratio of nans, for each imputers and for all configurations, the prediction performance scores between **different pairs imputer-predictor** are statistically different. + +```python +# metric = "mae" +metric = "wmape" + +type_set = 'nan' +# type_set = 'notnan' + +# results_plot['imputer_predictor'] = results_plot['imputer'] + '_' + results_plot['predictor'] +imppred.statistic_test(results_plot[results_plot['imputer']!='None'], col_evaluated=f'prediction_score_{type_set}_{metric}', cols_grouped=['dataset', 'n_fold', 'hole_generator', 'ratio_masked', 'n_mask', 'imputer_predictor'], cols_displayed=['ratio_masked'], func=stats.friedmanchisquare) + +``` + +The null hypothesis is rejected with p-values way below the 0.05 level for all the ratios. This indicates that at least one algorithm has significantly different performances from one other. + + +### Imputation performance + +```python +# metric = "mae" +metric = "wmape" + +# evaluated_set = 'train_set' +evaluated_set = 'test_set' + +imppred.statistic_test(results_plot[results_plot['imputer']!='None'], col_evaluated=f'imputation_score_{metric}_{evaluated_set}', cols_grouped=['dataset', 'n_fold', 'hole_generator', 'ratio_masked', 'n_mask', 'imputer'], cols_displayed=['ratio_masked'], func=stats.friedmanchisquare) +``` + +## Performance gain of predictors trained on imputed data vs complete data + +- Gain = Score(Prediction_Data_complete) - Score(Imputation + Prediction_Data_complet) +- Gain = Score(Prediction_Data_complete) - Score(Imputation + Prediction_Data_incomplet) + +```python +# metric = 'wmape' + +# num_runs = results_plot.groupby(['hole_generator', 'ratio_masked', 'imputer', 'predictor']).count().max().max() +# print(f"num_runs = {num_runs} runs for each {num_dataset} datasets * {num_fold} folds * {num_mask} masks = {num_dataset * num_fold * num_mask}") + +# for type_set in ['notnan', 'nan']: + +# results_plot[f'prediction_score_{type_set}_{metric}_relative_percentage_gain_data_complete'] = results_plot.apply(lambda x: imppred.get_relative_score(x, results_plot, col=f'prediction_score_{type_set}_{metric}', method='relative_percentage_gain', is_ref_hole_generator_none=True), axis=1) + +# results_plot[f'prediction_score_{type_set}_{metric}_gain_data_complete'] = results_plot.apply(lambda x: imppred.get_relative_score(x, results_plot, col=f'prediction_score_{type_set}_{metric}', method='gain', is_ref_hole_generator_none=True), axis=1) +# results_plot[f'prediction_score_{type_set}_{metric}_gain_count_data_complete'] = results_plot.apply(lambda x: 1 if x[f'prediction_score_{type_set}_{metric}_gain_data_complete'] > 0 else 0, axis=1) + +# results_plot[f'prediction_score_{type_set}_{metric}_gain_ratio_data_complete'] = results_plot[f'prediction_score_{type_set}_{metric}_gain_count_data_complete']/num_runs +``` + +### Ratio of runs + +```python +metric = 'wmape_gain_ratio_data_complete' + +type_set = "test_set_not_nan" +# type_set = "test_set_with_nan" + +# model = 'HistGradientBoostingRegressor' +# model = 'XGBRegressor' +model = 'Ridge' + +fig = imppred.plot_bar( + results_plot[(results_plot['predictor'].isin([model])) + & ~(results_plot['imputer'].isin(['None'])) + ], + col_displayed=("prediction_score", type_set, metric), + cols_grouped=['hole_generator', 'ratio_masked', 'imputer'], + add_annotation=True, + add_confidence_interval=False, + agg_func=pd.DataFrame.sum) + + +if type_set == "test_set_with_nan": + fig.update_layout(title=f"Ratio of runs (over {num_trial * num_dataset} runs = {num_trial} trials x {num_dataset} datasets) where a gain of prediction performance
is found for {model}. Evaluation based on WMAPE computed on imputed test sets.
Baseline: the predictor is trained on a complete train set.") +if type_set == "test_set_not_nan": + fig.update_layout(title=f"Ratio of runs (over {num_trial * num_dataset} runs = {num_trial} trials x {num_dataset} datasets) where a gain of prediction performance
is found for {model}. Evaluation based on WMAPE computed on complete test sets.
Baseline: the predictor is trained on a complete train set.") +fig.update_xaxes(title="Types and Ratios of missing values") +fig.update_yaxes(title="Ratio of runs") +fig.update_layout(height=400, width=1000) +fig +``` + +### Gain + +```python +# metric = "mae_relative_percentage_gain" +# metric = "wmape_gain" +metric = "wmape_relative_percentage_gain_data_complete" + +# type_set = "test_set_not_nan" +type_set = "test_set_with_nan" + +# model = 'HistGradientBoostingRegressor' +# model = 'XGBRegressor' +model = 'Ridge' + +fig = imppred.plot_bar( + results_plot[(results_plot['predictor'].isin([model])) + & ~(results_plot['imputer'].isin(['None'])) + # & (results_plot['dataset'].isin(['Brazilian_houses', 'MiamiHousing2016', 'medical_charges'])) + ], + col_displayed=("prediction_score", type_set, metric), + cols_grouped=['dataset', 'ratio_masked', 'imputer'], + add_annotation=False, + add_confidence_interval=True, + confidence_level=0.95, + agg_func=pd.DataFrame.mean, + #yaxes_type='log' + ) + +if type_set == "test_set_with_nan": + fig.update_layout(title=f"Mean relative percentage gain of prediction performance over {num_trial} trials, for {model}.
Evaluation based on WMAPE computed on imputed test sets.
Baseline: the predictor is trained on a complete train set.") +if type_set == "test_set_not_nan": + fig.update_layout(title=f"Mean relative percentage gain of prediction performance over {num_trial} trials, for {model}.
Evaluation based on WMAPE computed on complete test sets.
Baseline: the predictor is trained on a complete train set.") + + +fig.update_xaxes(title="Datasets and Ratios of missing values") +fig.update_yaxes(title="(WMAPE(P) - WMAPE(I+P))/WMAPE(P)") +fig.update_layout(height=400, width=2000) +fig +``` + +## Prediction performance of predictors supporting missing values vs using imputation + +- Gain = Score(Prediction) - Score(Imputation + Prediction) + +```python +# metric = 'wmape' + +# num_runs = results_plot.groupby(['hole_generator', 'ratio_masked', 'imputer', 'predictor']).count().max().max() +# print(f"num_runs = {num_runs} runs for each {num_dataset} datasets * {num_fold} folds * {num_mask - 1} masks = {num_dataset * num_fold * num_mask}") + +# for type_set in ['notnan', 'nan']: + +# results_plot[f'prediction_score_{type_set}_{metric}_relative_percentage_gain'] = results_plot.apply(lambda x: imppred.get_relative_score(x, results_plot, col=f'prediction_score_{type_set}_{metric}', method='relative_percentage_gain'), axis=1) + +# results_plot[f'prediction_score_{type_set}_{metric}_gain'] = results_plot.apply(lambda x: imppred.get_relative_score(x, results_plot, col=f'prediction_score_{type_set}_{metric}', method='gain'), axis=1) +# results_plot[f'prediction_score_{type_set}_{metric}_gain_count'] = results_plot.apply(lambda x: 1 if x[f'prediction_score_{type_set}_{metric}_gain'] > 0 else 0, axis=1) + +# results_plot[f'prediction_score_{type_set}_{metric}_gain_ratio'] = results_plot[f'prediction_score_{type_set}_{metric}_gain_count']/num_runs +``` + +### Ratio of runs + +```python +metric = 'wmape_gain_ratio' + +type_set = "test_set_not_nan" +# type_set = "test_set_with_nan" + +# model = 'HistGradientBoostingRegressor' +model = 'XGBRegressor' + +fig = imppred.plot_bar( + results_plot[(results_plot['predictor'].isin([model])) + & ~(results_plot['imputer'].isin(['None'])) + ], + col_displayed=("prediction_score", type_set, metric), + cols_grouped=['hole_generator', 'ratio_masked', 'imputer'], + add_annotation=True, + add_confidence_interval=False, + agg_func=pd.DataFrame.sum) + +if type_set == "test_set_with_nan": + fig.update_layout(title=f"Ratio of runs (over {num_trial * num_dataset} runs = {num_trial} trials x {num_dataset} datasets) where a gain of prediction performance
is found for {model}. Evaluation based on WMAPE computed on imputed test sets.
Baseline: the predictor is trained on an incomplete train set and evaluated on an incomplete test set.") +if type_set == "test_set_not_nan": + fig.update_layout(title=f"Ratio of runs (over {num_trial * num_dataset} runs = {num_trial} trials x {num_dataset} datasets) where a gain of prediction performance
is found for {model}. Evaluation based on WMAPE computed on complete test sets.
Baseline: the predictor is trained on an incomplete train set and evaluated on an incomplete test set.") + +fig.update_xaxes(title="Types and Ratios of missing values") +fig.update_yaxes(title="Ratio of runs") +fig.update_layout(height=400, width=1000) +fig +``` + +### Gain + +```python +# metric = "mae_relative_percentage_gain" +# metric = "wmape_gain" +metric = "wmape_relative_percentage_gain" + +# type_set = "test_set_not_nan" +type_set = "test_set_with_nan" + +# model = 'HistGradientBoostingRegressor' +model = 'XGBRegressor' + +fig = imppred.plot_bar( + results_plot[(results_plot['predictor'].isin([model])) + & ~(results_plot['imputer'].isin(['None'])) + & (results_plot['dataset'].isin(['MiamiHousing2016', 'elevators', 'medical_charges'])) + ], + col_displayed=("prediction_score", type_set, metric), + cols_grouped=['dataset', 'ratio_masked', 'imputer'], + add_annotation=False, + add_confidence_interval=True, + confidence_level=0.95, + agg_func=pd.DataFrame.mean) + +if type_set == "test_set_with_nan": + fig.update_layout(title=f"Mean relative percentage gain of prediction performance over {num_trial} trials, for {model}.
Evaluation based on WMAPE computed on imputed test sets.
Baseline: the predictor is trained on an incomplete train set and evaluated on an incomplete test set.") +if type_set == "test_set_not_nan": + fig.update_layout(title=f"Mean relative percentage gain of prediction performance over {num_trial} trials, for {model}.
Evaluation based on WMAPE computed on complete test sets.
Baseline: the predictor is trained on an incomplete train set.") +fig.update_xaxes(title="Datasets and Ratios of missing values") +fig.update_yaxes(title="(WMAPE(P) - WMAPE(I+P))/WMAPE(P)") +fig.update_layout(height=400, width=1000) +fig +``` + +#### The Wilcoxon signed-rank test on gains + +```python +metric = 'wmape_gain' + +type_set = 'nan' +# type_set = 'notnan' + +results_plot_ = results_plot[~(results_plot['imputer'].isin(['None'])) & (results_plot['predictor'].isin(['HistGradientBoostingRegressor','XGBRegressor']))].copy() +groupby_cols = ['ratio_masked', 'predictor', 'imputer'] +num_runs = results_plot_.groupby(groupby_cols).count()[f'prediction_score_{type_set}_{metric}'].max() +print(f'For a combinaison of {groupby_cols}, there are {num_runs} gains') +wilcoxon_test = pd.DataFrame(results_plot_.groupby(groupby_cols).apply(lambda x: stats.wilcoxon(x[f'prediction_score_{type_set}_{metric}'], alternative='greater').statistic).rename('wilcoxon_test_statistic')) +wilcoxon_test['wilcoxon_test_pvalue'] = pd.DataFrame(results_plot_.groupby(groupby_cols).apply(lambda x: stats.wilcoxon(x[f'prediction_score_{type_set}_{metric}'], alternative='greater').pvalue)) + +wilcoxon_test['size_set'] = num_runs +wilcoxon_test[wilcoxon_test['wilcoxon_test_pvalue'] < 0.05] +# results_plot_wilcoxon_test +``` + +If a p-value < 5%, the null hypothesis that the median is negative can be rejected at a confidence level of 5% in favor of the alternative that the median is greater than zero. + + +## Performance gain for prediction: Imputation conditional vs Imputation constant + + +- Imputation conditional: KNN, MICE, RPCA, Diffusion +- Baseline - Imputation constant: Median, Shuffle* + +```python +# metric = 'wmape' + +# # ref_imputer='ImputerMedian' +# ref_imputer='ImputerShuffle' + +# num_runs_all_predictors = results_plot.groupby(['hole_generator', 'ratio_masked', 'imputer']).count().max().max() +# print(f"num_runs = {num_runs} runs for each {num_dataset} datasets * {num_fold} folds * {num_mask} masks * {num_predictor} predictors = {num_dataset * num_fold * num_mask * num_predictor}") + +# num_runs_each_predictor = results_plot.groupby(['hole_generator', 'ratio_masked', 'imputer', 'predictor']).count().max().max() +# print(f"num_runs = {num_runs} runs for each {num_dataset} datasets * {num_fold} folds * {num_mask} masks = {num_dataset * num_fold * num_mask}") + +# for type_set in ['notnan', 'nan']: + +# results_plot[f'prediction_score_{type_set}_{metric}_relative_percentage_gain_{ref_imputer}'] = results_plot.apply(lambda x: imppred.get_relative_score(x, results_plot, col=f'prediction_score_{type_set}_{metric}', method='relative_percentage_gain', ref_imputer=ref_imputer), axis=1) + +# results_plot[f'prediction_score_{type_set}_{metric}_gain_{ref_imputer}'] = results_plot.apply(lambda x: imppred.get_relative_score(x, results_plot, col=f'prediction_score_{type_set}_{metric}', method='gain', ref_imputer=ref_imputer), axis=1) +# results_plot[f'prediction_score_{type_set}_{metric}_gain_count_{ref_imputer}'] = results_plot.apply(lambda x: 1 if x[f'prediction_score_{type_set}_{metric}_gain_{ref_imputer}'] > 0 else 0, axis=1) + +# results_plot[f'prediction_score_{type_set}_{metric}_gain_ratio_{ref_imputer}_all'] = results_plot[f'prediction_score_{type_set}_{metric}_gain_count_{ref_imputer}']/num_runs_all_predictors + +# results_plot[f'prediction_score_{type_set}_{metric}_gain_ratio_{ref_imputer}_each'] = results_plot[f'prediction_score_{type_set}_{metric}_gain_count_{ref_imputer}']/num_runs_each_predictor +``` + +### Ratio of runs + + +Graph for all predictors + +```python +ref_imputer='ImputerMedian' +# ref_imputer='ImputerShuffle' + +metric = f'wmape_gain_ratio_{ref_imputer}_all' + +# type_set = "test_set_not_nan" +type_set = "test_set_with_nan" + +fig = imppred.plot_bar( + results_plot[~(results_plot['imputer'].isin(['None'])) + ], + col_displayed=("prediction_score", type_set, metric), + cols_grouped=['hole_generator', 'ratio_masked', 'imputer'], + add_annotation=True, + add_confidence_interval=False, + agg_func=pd.DataFrame.sum) + +if type_set == "test_set_with_nan": + fig.update_layout(title=f"Ratio of runs (over {num_trial * num_dataset * num_predictor} runs = {num_trial} trials x {num_dataset} datasets x {num_predictor} predictors) where a prediction performance of
a cond. imp. method is better than {ref_imputer}.
Evaluation based on WMAPE computed on imputed test sets.") +if type_set == "test_set_not_nan": + fig.update_layout(title=f"Ratio of runs (over {num_trial * num_dataset * num_predictor} runs = {num_trial} trials x {num_dataset} datasets x {num_predictor} predictors) where a prediction performance of
a cond. imp. method is better than {ref_imputer}.
Evaluation based on WMAPE computed on complete test sets.") + +fig.update_xaxes(title="Types and Ratios of missing values") +fig.update_yaxes(title="Ratio of runs") +fig.update_layout(height=400, width=1000) +fig +``` + +Graph for each predictor + +```python +ref_imputer='ImputerMedian' +# ref_imputer='ImputerShuffle' + +metric = f'wmape_gain_ratio_{ref_imputer}_each' + +# type_set = "test_set_not_nan" +type_set = "test_set_with_nan" + +# model = 'HistGradientBoostingRegressor' +# model = 'XGBRegressor' +model = 'Ridge' + +fig = imppred.plot_bar( + results_plot[~(results_plot['imputer'].isin(['None'])) + & (results_plot['predictor'].isin([model])) + ], + col_displayed=("prediction_score", type_set, metric), + cols_grouped=['hole_generator', 'ratio_masked', 'imputer'], + add_annotation=True, + add_confidence_interval=False, + agg_func=pd.DataFrame.sum) + +if type_set == "test_set_with_nan": + fig.update_layout(title=f"Ratio of runs (over {num_trial * num_dataset} runs = {num_trial} trials x {num_dataset} datasets) where a prediction performance of a cond. imp.
method is better than {ref_imputer}, for {model}.
Evaluation based on WMAPE computed on imputed test sets.") +if type_set == "test_set_not_nan": + fig.update_layout(title=f"Ratio of runs (over {num_trial * num_dataset} runs = {num_trial} trials x {num_dataset} datasets) where a prediction performance of a cond. imp.
method is better than {ref_imputer}, for {model}.
Evaluation based on WMAPE computed on complete test sets.") +fig.update_xaxes(title="Types and Ratios of missing values") +fig.update_yaxes(title="Ratio of runs") +fig.update_layout(height=400, width=1000) +fig +``` + +### Gain + + +Graph for all predictors + +```python +ref_imputer='ImputerMedian' +# ref_imputer='ImputerShuffle' + +metric = f'wmape_gain_{ref_imputer}' + +# type_set = "test_set_not_nan" +type_set = "test_set_with_nan" + +fig = imppred.plot_bar( + results_plot[~(results_plot['imputer'].isin(['None', ref_imputer])) + # & (results_plot['dataset'].isin(['MiamiHousing2016', 'medical_charges'])) + ], + col_displayed=("prediction_score", type_set, metric), + cols_grouped=['dataset', 'ratio_masked', 'imputer'], + add_annotation=False, + add_confidence_interval=True, + confidence_level=0.95, + agg_func=pd.DataFrame.mean) + +if type_set == "test_set_with_nan": + fig.update_layout(title=f"Mean relative percentage gain of prediction performance over {num_trial} trials.
Evaluation based on WMAPE computed on imputed test sets.
Baseline: {ref_imputer}") +if type_set == "test_set_not_nan": + fig.update_layout(title=f"Mean relative percentage gain of prediction performance over {num_trial} trials.
Evaluation based on WMAPE computed on complete test sets.
Baseline: {ref_imputer}") +fig.update_xaxes(title="Datasets and Ratios of missing values") +fig.update_yaxes(title="(WMAPE(P) - WMAPE(I+P))/WMAPE(P)") +fig.update_layout(height=400, width=2000) +fig +``` + +Graph for each predictor + +```python +ref_imputer='ImputerMedian' +# ref_imputer='ImputerShuffle' + +metric = f"wmape_relative_percentage_gain_{ref_imputer}" + +# type_set = "test_set_not_nan" +type_set = "test_set_with_nan" + +model = 'HistGradientBoostingRegressor' +# model = 'XGBRegressor' +# model = 'Ridge' + +fig = imppred.plot_bar( + results_plot[(results_plot['predictor'].isin([model])) + & ~(results_plot['imputer'].isin(['None', ref_imputer])) + & (results_plot['dataset'].isin(['MiamiHousing2016', 'medical_charges'])) + ], + col_displayed=("prediction_score", type_set, metric), + cols_grouped=['dataset', 'ratio_masked', 'imputer'], + add_annotation=False, + add_confidence_interval=True, + confidence_level=0.95, + agg_func=pd.DataFrame.mean) + +if type_set == "test_set_with_nan": + fig.update_layout(title=f"Mean relative percentage gain of prediction performance over {num_trial} trials, for {model}.
Evaluation based on WMAPE computed on imputed test sets.
Baseline: {ref_imputer}") +if type_set == "test_set_not_nan": + fig.update_layout(title=f"Mean relative percentage gain of prediction performance over {num_trial} trials, for {model}.
Evaluation based on WMAPE computed on complete test sets.
Baseline: {ref_imputer}") +fig.update_xaxes(title="Datasets and Ratios of missing values") +fig.update_yaxes(title="(WMAPE(P) - WMAPE(I+P))/WMAPE(P)") +fig.update_layout(height=400, width=1000) +fig +``` + +#### The Wilcoxon signed-rank test on gains + +```python +ref_imputer='ImputerMedian' +# ref_imputer='ImputerShuffle' + +metric = f"wmape_gain_{ref_imputer}" + +type_set = 'nan' +# type_set = 'notnan' + +results_plot_ = results_plot[~(results_plot['imputer'].isin(['None', ref_imputer]))].copy() +groupby_cols = ['ratio_masked', 'predictor', 'imputer'] +num_runs = results_plot_.groupby(groupby_cols).count()[f'prediction_score_{type_set}_{metric}'].max() +print(f'For a combinaison of {groupby_cols}, there are {num_runs} gains') +wilcoxon_test = pd.DataFrame(results_plot_.groupby(groupby_cols).apply(lambda x: stats.wilcoxon(x[f'prediction_score_{type_set}_{metric}'], alternative='greater').statistic).rename('wilcoxon_test_statistic')) +wilcoxon_test['wilcoxon_test_pvalue'] = pd.DataFrame(results_plot_.groupby(groupby_cols).apply(lambda x: stats.wilcoxon(x[f'prediction_score_{type_set}_{metric}'], alternative='greater').pvalue)) + +wilcoxon_test['size_set'] = num_runs +wilcoxon_test[wilcoxon_test['wilcoxon_test_pvalue'] < 0.05] +# results_plot_wilcoxon_test +``` + +## Performance of imputers + + +### Rescaling scores + +```python +# def scale_score(row, score_col, metric, data_mean): +# scores_in = row[score_col][metric] +# scores_out = [] +# for feature in scores_in: +# scores_out.append(scores_in[feature]/np.abs(data_mean[feature])) +# return np.mean(scores_out) + +# score_col_in = 'imputation_scores_trainset' +# score_col_out = 'imputation_score_mae_scaled_train_set' + +# # score_col_in = 'imputation_scores_testset' +# # score_col_out = 'imputation_score_mae_scaled_test_set' + +# metric = 'imputation_score_mae' + +# results_plot[score_col_out] = np.NAN +# for dataset_name in results_plot['dataset'].unique(): +# print(dataset_name) +# dataset = load_dataset("inria-soda/tabular-benchmark", data_files=f"reg_num/{dataset_name}.csv") +# data_mean = dataset["train"].to_pandas().abs().mean() +# index = results_plot[(results_plot['dataset']==dataset_name) & (results_plot['imputer']!='None')].index +# results_plot.loc[index, score_col_out] = results_plot.loc[index, :].apply(lambda x: scale_score(x, score_col = score_col_in, metric = metric, data_mean = data_mean), axis=1) + +# # print(results_plot_features[results_plot_features['dataset']==dataset_name]['imputation_score_mae_scaled_train_set'].mean()) +``` + +### Prediction peformance + +```python +# metric = 'wmape' + +# for type_set in ['notnan', 'nan']: +# results_plot_ = results_plot[~(results_plot['imputer'].isin(['None']))].copy() + +# results_plot_[f'prediction_score_{type_set}_{metric}_imputer_rank'] = results_plot_.groupby(['dataset', 'n_fold', 'hole_generator', 'ratio_masked', 'n_mask', 'predictor'])[f'prediction_score_{type_set}_{metric}'].rank() + +# results_plot = results_plot.merge(results_plot_[[f'prediction_score_{type_set}_{metric}_imputer_rank']], left_index=True, right_index=True, how='left') +``` + +#### Average score + +```python +metric = "wmape" + +type_set = "test_set_not_nan" +# type_set = "test_set_with_nan" + +fig = imppred.plot_bar( + results_plot[~(results_plot['imputer'].isin(['None'])) + #& (results_plot['dataset'].isin(['Bike_Sharing_Demand', 'medical_charges'])) + ], + col_displayed=("prediction_score", type_set, metric), + cols_grouped=['dataset', 'ratio_masked', 'imputer'], + add_annotation=False, + add_confidence_interval=True, + confidence_level=0.95, + agg_func=pd.DataFrame.mean, + yaxes_type='log') + +if type_set == "test_set_with_nan": + fig.update_layout(title=f"Average prediction performance over {num_predictor} predictors * {num_trial} trials.
Evaluation based on WMAPE computed on imputed test sets.") +if type_set == "test_set_not_nan": + fig.update_layout(title=f"Average prediction performance over {num_predictor} predictors * {num_trial} trials.
Evaluation based on WMAPE computed on complete test sets.") +fig.update_yaxes(title="WMAPE(P)") + +fig.update_xaxes(title="Datasets and Ratios of missing values") +fig.update_layout(height=400, width=2000) +fig +``` + +#### Ranking + +```python +metric = 'wmape_imputer_rank' + +type_set = "test_set_not_nan" +# type_set = "test_set_with_nan" + +fig = imppred.plot_bar( + results_plot[~(results_plot['imputer'].isin(['None'])) + ], + col_displayed=("prediction_score", type_set, metric), + cols_grouped=['ratio_masked', 'imputer'], + add_annotation=True, + add_confidence_interval=False, + confidence_level=0.95, + agg_func=pd.DataFrame.mean) + +if type_set == "test_set_with_nan": + fig.update_layout(title=f"Average ranks of imputeurs for {num_dataset *num_trial *num_predictor *num_ratio_masked} rounds ({num_dataset} datasets * {num_ratio_masked} ratios of nan * {num_predictor} predictors * {num_trial} trials).
Evaluation based on prediction performance WMAPE computed on imputed test sets.") +if type_set == "test_set_not_nan": + fig.update_layout(title=f"Average ranks of imputeurs for {num_dataset *num_trial *num_predictor *num_ratio_masked} rounds ({num_dataset} datasets * {num_ratio_masked} ratios of nan * {num_predictor} predictors * {num_trial} trials).
Evaluation based on prediction performance WMAPE computed on complete test sets.") + +fig.update_xaxes(title=f"Ratios of nan") +fig.update_yaxes(title="Average rank") +fig.update_layout(height=400, width=1000) +fig +``` + +```python +metric = 'wmape_imputer_rank' + +# type_set = "test_set_not_nan" +type_set = "test_set_with_nan" + +fig = imppred.plot_bar( + results_plot[~(results_plot['imputer'].isin(['None'])) + ], + col_displayed=("prediction_score", type_set, metric), + cols_grouped=['ratio_masked', 'imputer', 'predictor'], + add_annotation=True, + add_confidence_interval=False, + confidence_level=0.95, + agg_func=pd.DataFrame.mean) + +if type_set == "test_set_with_nan": + fig.update_layout(title=f"Average ranks of imputeurs for {num_dataset *num_trial *num_ratio_masked} rounds ({num_dataset} datasets * {num_ratio_masked} ratios of nan * {num_trial} trials).
Evaluation based on prediction performance WMAPE computed on imputed test sets.") +if type_set == "test_set_not_nan": + fig.update_layout(title=f"Average ranks of imputeurs for {num_dataset *num_trial *num_ratio_masked} rounds ({num_dataset} datasets * {num_ratio_masked} ratios of nan * {num_trial} trials).
Evaluation based on prediction performance WMAPE computed on complete test sets.") + +fig.update_xaxes(title=f"Ratios of nan") +fig.update_yaxes(title="Average rank") +fig.update_layout(height=400, width=1000) +fig +``` + +##### Critical difference diagram of average score ranks + +```python +metric = 'wmape' + +# type_set = "notnan" +type_set = "nan" + +color_palette = dict([(key, value) for key, value in zip(results_plot['imputer'].unique(), np.random.rand(len(results_plot['imputer'].unique()),3))]) + +values = results_plot['ratio_masked'].unique()[1:] +for v in values: + ratio_masked = v + results_plot_ = results_plot[~(results_plot['hole_generator'].isin(['None'])) & ~(results_plot['imputer'].isin(['None'])) & (results_plot['ratio_masked'].isin([ratio_masked]))].copy() + if type_set=="notnan": + title=f'Average ranks for prediction performance, ratio of nan = {ratio_masked}. Evaluation based on complete test sets.' + if type_set=="nan": + title=f'Average ranks for prediction performance, ratio of nan = {ratio_masked}. Evaluation based on imputed test sets.' + + out = imppred.plot_critical_difference_diagram(results_plot_, col_model='imputer', col_rank=f'prediction_score_{type_set}_{metric}_imputer_rank', col_value=f'prediction_score_{type_set}_{metric}', title=title, color_palette=color_palette, fig_size=(7, 1.5)) +``` + +### Imputation performance + + +#### Average score + +```python +metric = "dist_corr_pattern" +# metric = "wmape" + +# type_set = "test_set" +type_set = "train_set" + +fig = imppred.plot_bar( + results_plot[~(results_plot['imputer'].isin(['None'])) + # & (results_plot['dataset'].isin(['Bike_Sharing_Demand', 'medical_charges'])) + ], + col_displayed=("imputation_score", type_set, metric), + cols_grouped=['dataset', 'ratio_masked', 'imputer'], + add_annotation=False, + add_confidence_interval=True, + confidence_level=0.95, + agg_func=pd.DataFrame.mean, + yaxes_type='log') + +fig.update_layout(title=f"Average imputation performance over {num_trial} trials.
Evaluation based on {dict_metric[metric]} computed on imputed {dict_type_set[type_set]}.") + +fig.update_yaxes(title=f"{dict_metric[metric]}(I)") +fig.update_xaxes(title="Datasets and Ratios of missing values") +fig.update_layout(height=400, width=2000) +fig +``` + +#### Ranking + +```python +# metric = 'wmape' + +# results_plot_ = results_plot[~(results_plot['imputer'].isin(['None']))].copy() + +# results_plot_[f'imputation_score_{metric}_rank_train_set'] = results_plot_.groupby(['dataset', 'n_fold', 'hole_generator', 'ratio_masked', 'n_mask', 'predictor'])[f'imputation_score_{metric}_train_set'].rank() +# results_plot_[f'imputation_score_{metric}_rank_test_set'] = results_plot_.groupby(['dataset', 'n_fold', 'hole_generator', 'ratio_masked', 'n_mask', 'predictor'])[f'imputation_score_{metric}_test_set'].rank() + +# results_plot = results_plot.merge(results_plot_[[f'imputation_score_{metric}_rank_train_set', f'imputation_score_{metric}_rank_test_set']], left_index=True, right_index=True, how='left') +``` + +```python +metric = "dist_corr_pattern" +# metric = 'wmape' + +fig = imppred.plot_bar( + results_plot[~(results_plot['imputer'].isin(['None'])) + ], + cols_displayed=(("imputation_score", "test_set", f"{metric}_rank"), + ("imputation_score", "train_set", f"{metric}_rank")), + cols_grouped=['ratio_masked', 'imputer'], + add_annotation=True, + add_confidence_interval=False, + agg_func=pd.DataFrame.mean) + +fig.update_layout(title=f"Average ranks of imputeurs for {num_dataset *num_trial *num_ratio_masked} rounds ({num_dataset} datasets * {num_ratio_masked} ratios of nan * {num_trial} trials).
Evaluation based on imputation performance WMAPE computed on imputed test/train sets.") +fig.update_xaxes(title=f"Imputers and ratios of nan") +fig.update_yaxes(title="Average rank") +fig.update_layout(height=400, width=1000) +fig +``` + +##### Critical difference diagram of average score ranks + +```python +# metric = "dist_corr_pattern" +metric = 'wmape' + +type_set = "test_set" +# type_set = "train_set" + +color_palette = dict([(key, value) for key, value in zip(results_plot['imputer'].unique(), np.random.rand(len(results_plot['imputer'].unique()),3))]) + +values = results_plot['ratio_masked'].unique()[1:] +for v in values: + ratio_masked = v + results_plot_ = results_plot[~(results_plot['hole_generator'].isin(['None'])) & ~(results_plot['imputer'].isin(['None'])) & (results_plot['ratio_masked'].isin([ratio_masked]))].copy() + if type_set=="test_set": + title=f'Average ranks for imputation performance, ratio of nan = {ratio_masked}. Evaluation based on imputed test sets.' + if type_set=="train_set": + title=f'Average ranks for imputation performance, ratio of nan = {ratio_masked}. Evaluation based on imputed train sets.' + + out = imppred.plot_critical_difference_diagram(results_plot_, col_model='imputer', col_rank=f'imputation_score_{metric}_rank_{type_set}', col_value=f'imputation_score_{metric}_{type_set}', title=title, color_palette=color_palette, fig_size=(7, 1.5)) +``` + +## Prediction performance of pairs imputer-predictor + +```python +# metric = 'wmape' + +# for type_set in ['notnan', 'nan']: +# results_plot[f'prediction_score_{type_set}_{metric}_imputer_predictor_rank'] = results_plot.groupby(['dataset', 'n_fold', 'hole_generator', 'ratio_masked', 'n_mask'])[f'prediction_score_{type_set}_{metric}'].rank() +``` + +### Average score + +```python +metric = "wmape" + +type_set = "test_set_not_nan" +# type_set = "test_set_with_nan" + +fig = imppred.plot_bar( + results_plot[~(results_plot['imputer'].isin(['None'])) + & (results_plot['dataset'].isin(['Bike_Sharing_Demand', 'medical_charges'])) + ], + col_displayed=("prediction_score", type_set, metric), + cols_grouped=['dataset', 'ratio_masked', 'imputer_predictor'], + add_annotation=False, + add_confidence_interval=True, + confidence_level=0.95, + agg_func=pd.DataFrame.mean, + yaxes_type='log') + +if type_set == "test_set_with_nan": + fig.update_layout(title=f"Average prediction performance over {num_trial} trials.
Evaluation based on WMAPE computed on imputed test sets.") +if type_set == "test_set_not_nan": + fig.update_layout(title=f"Average prediction performance over {num_trial} trials.
Evaluation based on WMAPE computed on complete test sets.") +fig.update_yaxes(title="WMAPE(P)") + +fig.update_xaxes(title="Datasets and Ratios of missing values") +fig.update_layout(height=400, width=1000) +fig +``` + +### Ranking + +```python +# model = 'HistGradientBoostingRegressor' +# model = 'XGBRegressor' +# model = 'Ridge' + +metric = 'wmape_imputer_predictor_rank' + +# type_set = "test_set_not_nan" +type_set = "test_set_with_nan" + +fig = imppred.plot_bar( + results_plot[ + ~(results_plot['hole_generator'].isin(['None'])) + # (results_plot['predictor'].isin([model ])) + ], + col_displayed=("prediction_score", type_set, metric), + cols_grouped=['predictor','ratio_masked', 'imputer'], + add_annotation=True, + add_confidence_interval=False, + agg_func=pd.DataFrame.mean) + +if type_set == "test_set_with_nan": + fig.update_layout(title=f"Average ranks of {num_imputer * num_predictor} pairs imputer-predictor for {num_dataset * num_trial * num_ratio_masked} rounds ({num_dataset} datasets * {num_ratio_masked} ratios of nan * {num_trial} trials).
Evaluation based on prediction performance WMAPE computed on imputed test sets.") + +if type_set == "test_set_not_nan": + fig.update_layout(title=f"Average ranks of {num_imputer * num_predictor} pairs imputer-predictor for {num_dataset * num_trial * num_ratio_masked} rounds ({num_dataset} datasets * {num_ratio_masked} ratios of nan * {num_trial} trials).
Evaluation based on prediction performance WMAPE computed on complete test sets.") + +fig.update_xaxes(title=f"Predictors and ratios of nan") +fig.update_yaxes(title="Average rank") +fig.update_layout(height=500, width=2000) +fig +``` + +#### Critical difference diagram of average score ranks + +```python +metric = 'wmape' + +# type_set = "notnan" +type_set = "nan" + +color_palette = dict([(key, value) for key, value in zip(results_plot['imputer_predictor'].unique(), np.random.rand(len(results_plot['imputer_predictor'].unique()),3))]) + +values = results_plot['ratio_masked'].unique()[1:] +for v in values: + ratio_masked = v + results_plot_ = results_plot[~(results_plot['hole_generator'].isin(['None'])) & ~(results_plot['imputer'].isin(['None'])) & (results_plot['ratio_masked'].isin([ratio_masked]))].copy() + if type_set=="notnan": + title=f'Average ranks for prediction performance, ratio of nan = {ratio_masked}. Evaluation based on complete test sets.' + if type_set=="nan": + title=f'Average ranks for prediction performance, ratio of nan = {ratio_masked}. Evaluation based on imputed test sets.' + + out = imppred.plot_critical_difference_diagram(results_plot_, col_model='imputer_predictor', col_rank=f'prediction_score_{type_set}_{metric}_imputer_predictor_rank', col_value=f'prediction_score_{type_set}_{metric}', title=title, color_palette=color_palette, fig_size=(7, 3)) +``` + +## Correlation + + +### Scatter plot + +```python +metric = 'wmape' +type_set = 'notnan' + +fig = imppred.plot_scatter(results_plot, cond={}, col_x=f'imputation_score_{metric}_train_set', col_y=f'prediction_score_{type_set}_{metric}', col_legend='dataset') +fig.update_layout(legend_title="Datasets") +fig.update_xaxes(title=f"Imputation performance on the imputed train set") +fig.update_yaxes(title="Prediction performance on the complet test set") +fig.update_layout(title=f"Performance scores of all pairs imputer-predictor for {num_trial} trials. Evaluation based on WMAPE.") +fig.update_layout(height=500, width=1000) + +fig +``` + +```python +metric = 'wmape' +type_set = 'nan' + +fig = imppred.plot_scatter(results_plot, cond={}, col_x=f'imputation_score_{metric}_test_set', col_y=f'prediction_score_{type_set}_{metric}', col_legend='dataset') +fig.update_layout(legend_title="Datasets") +fig.update_xaxes(title=f"Imputation performance on the imputed test set") +fig.update_yaxes(title="Prediction performance on the imputed test set") +fig.update_layout(title=f"Performance scores of all pairs imputer-predictor for {num_trial} trials. Evaluation based on WMAPE.") +fig.update_layout(height=500, width=1000) + +fig +``` + +### Table of correlation + +```python +# model = 'HistGradientBoostingRegressor' +# model = 'XGBRegressor' +model = 'Ridge' + +# groupby_col = 'ratio_masked' +# groupby_col = 'dataset' +# groupby_col = 'imputer' +# groupby_col = 'predictor' +groupby_col = None + +metric_imp = 'dist_corr_pattern' +# metric_imp = 'wmape' +metric_pred = 'wmape' + +results_plot_ = results_plot[~(results_plot['imputer'].isin(['None'])) + # & (results_plot['predictor'].isin([model])) + #& ~(results_plot['dataset'].isin(['Bike_Sharing_Demand', 'sulfur', 'MiamiHousing2016'])) + ].copy() +score_cols = [f'imputation_score_{metric_imp}_train_set', f'imputation_score_{metric_imp}_test_set',f'prediction_score_notnan_{metric_pred}', f'prediction_score_nan_{metric_pred}'] +if groupby_col is None: + results_corr = results_plot_[score_cols].corr(method='spearman') +else: + results_corr = results_plot_.groupby(groupby_col)[score_cols].corr(method='spearman') + print(f'#num_scores = {results_plot_.groupby(groupby_col).count().max().max()}') + +multi_index_columns = [ + ('imputation', metric_imp, 'train_set'), + ('imputation', metric_imp, 'test_set'), + ('prediction', metric_pred, 'test_set_not_nan'), + ('prediction', metric_pred, 'test_set_with_nan'), +] + +results_corr.columns = pd.MultiIndex.from_tuples(multi_index_columns) +multi_index_rows = [] +if results_corr.index.shape[0] > results_corr.columns.shape[0]: + for row_index_0 in results_corr.index.get_level_values(0).unique(): + for row_index_1 in multi_index_columns: + multi_index_rows.append([row_index_0] + list(row_index_1)) + results_corr.index = pd.MultiIndex.from_tuples(multi_index_rows) +else: + results_corr.index = pd.MultiIndex.from_tuples(multi_index_columns) + +if groupby_col is None: + results_corr.index.names = ['task', 'metric', 'set'] + reorder_levels = ['task', 'metric', 'set'] + hide_indices_test = (slice(None), slice(None), 'test_set') + hide_indices_train = (slice(None), slice(None), 'train_set') + level = 0 +else: + results_corr.index.names = [groupby_col, 'task', 'metric', 'set'] + reorder_levels = ['task', 'metric', groupby_col, 'set'] + hide_indices_test = (slice(None), slice(None), slice(None), 'test_set') + hide_indices_train = (slice(None), slice(None), slice(None), 'train_set') + level = 1 + +results_corr.columns.names = ['task', 'metric', 'set'] +results_corr_plot = results_corr.xs('imputation', level=level, drop_level=False)[[('prediction', metric_pred, 'test_set_not_nan'), ('prediction', metric_pred, 'test_set_with_nan'),]].reorder_levels(reorder_levels) + + +def mask_values(val): + return f"opacity: {0}" + +results_corr_plot\ +.style.applymap( + mask_values, + subset=( + hide_indices_test, + ('prediction', metric_pred, 'test_set_not_nan') + ), +).applymap( + mask_values, + subset=( + hide_indices_train, + ('prediction', metric_pred, 'test_set_with_nan') + ), +) +``` + +## Performance as a function of dataset + +```python +metric = 'wmape' +type_set = 'nan' + +results_plot_wilcoxon_test = results_plot[~(results_plot['imputer'].isin(['None'])) + & (results_plot['predictor'].isin(['HistGradientBoostingRegressor','XGBRegressor']))].copy() +groupby_cols = ['size_test_set', 'predictor', 'imputer'] +num_runs = results_plot_wilcoxon_test.groupby(groupby_cols).count()[f'prediction_score_{type_set}_{metric}_gain'].max() +print(f'For a combinaison of {groupby_cols}, there are {num_runs} gains') +results_plot_wilcoxon_test = pd.DataFrame(results_plot_wilcoxon_test.groupby(groupby_cols).apply(lambda x: stats.wilcoxon(x[f'prediction_score_{type_set}_{metric}_gain'], alternative='greater').pvalue).rename('wilcoxon_test_pvalue')) + +``` + +```python +results_plot_wilcoxon_test['wilcoxon_test_pvalue_count'] = results_plot_wilcoxon_test['wilcoxon_test_pvalue'].apply(lambda x: x < 0.05) +``` + +```python +fig = go.Figure() + +for value in results_plot_wilcoxon_test.index.get_level_values('imputer').unique(): + df_plot_ = results_plot_wilcoxon_test.xs(value, level='imputer') + fig.add_trace( + go.Scatter( + x=df_plot_.index.get_level_values(level='size_test_set'), + y=df_plot_['wilcoxon_test_pvalue'], + name=value, + mode="markers", + ) + ) + +fig +``` + +```python +# model = 'HistGradientBoostingRegressor' +# model = 'XGBRegressor' +# model = 'Ridge' + +# metric = "mae_rank" +metric = "wmape_rank" + +fig = imppred.plot_bar( + results_plot[ + ~(results_plot['hole_generator'].isin(['None'])) + # (results_plot['predictor'].isin([model ])) + ], + col_displayed=("prediction_score", "test_set_not_nan", metric), + cols_grouped=['dataset', 'predictor', 'imputer'], + add_annotation=True, + add_confidence_interval=False, + agg_func=pd.DataFrame.mean) + + +fig.update_layout(title=f"Average prediction performance ranks of {num_imputer * num_predictor} pairs imputer-predictor for {num_dataset} datasets and {num_fold * num_mask} trials") +# fig.update_xaxes(title=f"Ratios of nan with predictor={model}") +fig.update_xaxes(title=f"Predictors and ratios of nan") +fig.update_yaxes(title="Average rank") +fig.update_layout(height=500, width=2000) +fig +``` + +### Find best features + +```python +from sklearn.ensemble import GradientBoostingRegressor + +k_top_features = [] +for dataset_name in results_plot['dataset'].unique(): + print(dataset_name) + dataset = load_dataset("inria-soda/tabular-benchmark", data_files=f"reg_num/{dataset_name}.csv") + df_data = dataset["train"].to_pandas() + + columns = df_data.columns.to_list() + df_data_x = df_data[columns[:-1]] + df_data_y = df_data[columns[-1]] + + model = GradientBoostingRegressor().fit(df_data_x,df_data_y) + + feature_importances = dict([(key, value) for key, value in zip(columns, model.feature_importances_)]) + + print(feature_importances) + break +``` + +```python + +``` diff --git a/examples/data/imp_pred/benchmark_Bike_Sharing_Demand.pkl b/examples/data/imp_pred/benchmark_Bike_Sharing_Demand.pkl new file mode 100644 index 00000000..2b95bb9e Binary files /dev/null and b/examples/data/imp_pred/benchmark_Bike_Sharing_Demand.pkl differ diff --git a/examples/data/imp_pred/benchmark_Bike_Sharing_Demand_new.pkl b/examples/data/imp_pred/benchmark_Bike_Sharing_Demand_new.pkl new file mode 100644 index 00000000..135b5df1 Binary files /dev/null and b/examples/data/imp_pred/benchmark_Bike_Sharing_Demand_new.pkl differ diff --git a/examples/data/imp_pred/benchmark_Brazilian_houses.pkl b/examples/data/imp_pred/benchmark_Brazilian_houses.pkl new file mode 100644 index 00000000..5ae52e6d Binary files /dev/null and b/examples/data/imp_pred/benchmark_Brazilian_houses.pkl differ diff --git a/examples/data/imp_pred/benchmark_Brazilian_houses_new.pkl b/examples/data/imp_pred/benchmark_Brazilian_houses_new.pkl new file mode 100644 index 00000000..45303215 Binary files /dev/null and b/examples/data/imp_pred/benchmark_Brazilian_houses_new.pkl differ diff --git a/examples/data/imp_pred/benchmark_MiamiHousing2016.pkl b/examples/data/imp_pred/benchmark_MiamiHousing2016.pkl new file mode 100644 index 00000000..cb6ac946 Binary files /dev/null and b/examples/data/imp_pred/benchmark_MiamiHousing2016.pkl differ diff --git a/examples/data/imp_pred/benchmark_MiamiHousing2016_new.pkl b/examples/data/imp_pred/benchmark_MiamiHousing2016_new.pkl new file mode 100644 index 00000000..93c46d64 Binary files /dev/null and b/examples/data/imp_pred/benchmark_MiamiHousing2016_new.pkl differ diff --git a/examples/data/imp_pred/benchmark_all.csv b/examples/data/imp_pred/benchmark_all.csv new file mode 100644 index 00000000..c258dbde --- /dev/null +++ b/examples/data/imp_pred/benchmark_all.csv @@ -0,0 +1,892 @@ +dataset,hole_generator,ratio_masked,imputer,predictor,prediction_score_test_set_with_nan_mae,prediction_score_test_set_not_nan_mae,imputation_score_train_set_mae,imputation_score_train_set_KL_columnwise,imputation_score_test_set_mae,imputation_score_test_set_KL_columnwise,duration_prediction_fit,duration_prediction_transform,duration_imputation_fit,duration_imputation_transform_train,duration_imputation_transform_test +Bike_Sharing_Demand,MCAR,0.1,ImputerDiffusion,HistGradientBoostingRegressor,93.61174685612481,89.89565620615842,3.2275098368448396,11.516938667070217,3.442105527638324,14.727448971735644,3.40793643951416,0.008757619857788087,13.295807943344116,28.090523805618286,7.852561893463135 +Bike_Sharing_Demand,MCAR,0.1,ImputerDiffusion,Ridge,119.61800185404556,118.85415910067015,3.2275098368448396,11.516938667070217,3.442105527638324,14.727448971735644,0.0019987678527832032,0.00023756027221679687,13.295807943344116,28.090523805618286,7.852561893463135 +Bike_Sharing_Demand,MCAR,0.1,ImputerDiffusion,XGBRegressor,97.64465072027667,93.39367160741656,3.2275098368448396,11.516938667070217,3.442105527638324,14.727448971735644,0.1327080535888672,0.0076274585723876956,13.295807943344116,28.090523805618286,7.852561893463135 +Bike_Sharing_Demand,MCAR,0.1,ImputerEM,HistGradientBoostingRegressor,93.88223898446792,90.17643826175377,3.076112818937022,10.305901439545227,3.3238341056400005,13.500789977906841,6.936937217712402,0.0771928596496582,22.225786390304567,0.01679126739501953,0.007805147171020508 +Bike_Sharing_Demand,MCAR,0.1,ImputerEM,Ridge,119.66699238731726,118.76672567191669,3.076112818937022,10.305901439545227,3.3238341056400005,13.500789977906841,0.002536468505859375,0.00024349212646484374,22.225786390304567,0.01679126739501953,0.007805147171020508 +Bike_Sharing_Demand,MCAR,0.1,ImputerEM,XGBRegressor,97.84831567616604,93.69239763898278,3.076112818937022,10.305901439545227,3.3238341056400005,13.500789977906841,0.13545702934265136,0.0075057315826416015,22.225786390304567,0.01679126739501953,0.007805147171020508 +Bike_Sharing_Demand,MCAR,0.1,ImputerKNN,HistGradientBoostingRegressor,93.93784087353042,90.22923429015945,3.9915147338421417,0.32044460619249887,3.4231331783820997,0.5841494458667316,6.342564554214477,0.16191116333007813,0.0035612297058105467,4.639384784698486,0.3192908000946045 +Bike_Sharing_Demand,MCAR,0.1,ImputerKNN,Ridge,119.75088601357538,118.76597088902743,3.9915147338421417,0.32044460619249887,3.4231331783820997,0.5841494458667316,0.0024931716918945314,0.0002766227722167969,0.0035612297058105467,4.639384784698486,0.3192908000946045 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/dev/null and b/examples/data/imp_pred/benchmark_sulfur_new.pkl differ diff --git a/examples/data/imp_pred/benchmark_wine_quality.pkl b/examples/data/imp_pred/benchmark_wine_quality.pkl new file mode 100644 index 00000000..b86a9c2a Binary files /dev/null and b/examples/data/imp_pred/benchmark_wine_quality.pkl differ diff --git a/examples/data/imp_pred/benchmark_wine_quality_new.pkl b/examples/data/imp_pred/benchmark_wine_quality_new.pkl new file mode 100644 index 00000000..74521321 Binary files /dev/null and b/examples/data/imp_pred/benchmark_wine_quality_new.pkl differ diff --git a/examples/run_benchmark_plot.py b/examples/run_benchmark_plot.py new file mode 100644 index 00000000..ec2e8a36 --- /dev/null +++ b/examples/run_benchmark_plot.py @@ -0,0 +1,218 @@ +import argparse +import sys + +sys.path.append("/home/ec2-user/qolmat/") + +import pickle +import pandas as pd +import qolmat.benchmark.imputer_predictor as imppred + +results = pd.read_pickle("data/imp_pred/benchmark_all_new.pkl") +results_plot = results.copy() + +num_dataset = len(results["dataset"].unique()) +num_predictor = len(results["predictor"].unique()) +num_imputer = len(results["imputer"].unique()) - 1 +num_fold = len(results["n_fold"].unique()) +# We remove the case [hole_generator=None, ratio_masked=0, n_mask=nan] +num_mask = len(results["n_mask"].unique()) - 1 +num_ratio_masked = len(results["ratio_masked"].unique()) - 1 +num_trial = num_fold * num_mask + +print(f"datasets: {results['dataset'].unique()}") +print(f"predictor: {results['predictor'].unique()}") +print(f"imputer: {results['imputer'].unique()}") + +num_runs_each_predictor = ( + results_plot.groupby(["hole_generator", "ratio_masked", "imputer", "predictor"]) + .count() + .max() + .max() +) +num_runs_all_predictors = ( + results_plot.groupby(["hole_generator", "ratio_masked", "imputer"]).count().max().max() +) + +results_plot["imputer_predictor"] = results_plot["imputer"] + "_" + results_plot["predictor"] + +imputation_metrics = ["wmape", "dist_corr_pattern"] +prediction_metrics = ["wmape"] + +for metric in prediction_metrics: + for type_set in ["notnan", "nan"]: + + results_plot[ + f"prediction_score_{type_set}_{metric}_relative_percentage_gain_data_complete" + ] = results_plot.apply( + lambda x: imppred.get_relative_score( + x, + results_plot, + col=f"prediction_score_{type_set}_{metric}", + method="relative_percentage_gain", + is_ref_hole_generator_none=True, + ), + axis=1, + ) + + results_plot[ + f"prediction_score_{type_set}_{metric}_gain_data_complete" + ] = results_plot.apply( + lambda x: imppred.get_relative_score( + x, + results_plot, + col=f"prediction_score_{type_set}_{metric}", + method="gain", + is_ref_hole_generator_none=True, + ), + axis=1, + ) + results_plot[ + f"prediction_score_{type_set}_{metric}_gain_count_data_complete" + ] = results_plot.apply( + lambda x: 1 + if x[f"prediction_score_{type_set}_{metric}_gain_data_complete"] > 0 + else 0, + axis=1, + ) + + results_plot[f"prediction_score_{type_set}_{metric}_gain_ratio_data_complete"] = ( + results_plot[f"prediction_score_{type_set}_{metric}_gain_count_data_complete"] + / num_runs_each_predictor + ) + +for metric in prediction_metrics: + for type_set in ["notnan", "nan"]: + + results_plot[ + f"prediction_score_{type_set}_{metric}_relative_percentage_gain" + ] = results_plot.apply( + lambda x: imppred.get_relative_score( + x, + results_plot, + col=f"prediction_score_{type_set}_{metric}", + method="relative_percentage_gain", + ), + axis=1, + ) + + results_plot[f"prediction_score_{type_set}_{metric}_gain"] = results_plot.apply( + lambda x: imppred.get_relative_score( + x, results_plot, col=f"prediction_score_{type_set}_{metric}", method="gain" + ), + axis=1, + ) + results_plot[f"prediction_score_{type_set}_{metric}_gain_count"] = results_plot.apply( + lambda x: 1 if x[f"prediction_score_{type_set}_{metric}_gain"] > 0 else 0, axis=1 + ) + + results_plot[f"prediction_score_{type_set}_{metric}_gain_ratio"] = ( + results_plot[f"prediction_score_{type_set}_{metric}_gain_count"] + / num_runs_each_predictor + ) + + +for metric in prediction_metrics: + for type_set in ["notnan", "nan"]: + for ref_imputer in ["ImputerMedian", "ImputerShuffle"]: + + results_plot[ + f"prediction_score_{type_set}_{metric}_relative_percentage_gain_{ref_imputer}" + ] = results_plot.apply( + lambda x: imppred.get_relative_score( + x, + results_plot, + col=f"prediction_score_{type_set}_{metric}", + method="relative_percentage_gain", + ref_imputer=ref_imputer, + ), + axis=1, + ) + + results_plot[ + f"prediction_score_{type_set}_{metric}_gain_{ref_imputer}" + ] = results_plot.apply( + lambda x: imppred.get_relative_score( + x, + results_plot, + col=f"prediction_score_{type_set}_{metric}", + method="gain", + ref_imputer=ref_imputer, + ), + axis=1, + ) + results_plot[ + f"prediction_score_{type_set}_{metric}_gain_count_{ref_imputer}" + ] = results_plot.apply( + lambda x: 1 + if x[f"prediction_score_{type_set}_{metric}_gain_{ref_imputer}"] > 0 + else 0, + axis=1, + ) + + results_plot[f"prediction_score_{type_set}_{metric}_gain_ratio_{ref_imputer}_all"] = ( + results_plot[f"prediction_score_{type_set}_{metric}_gain_count_{ref_imputer}"] + / num_runs_all_predictors + ) + + results_plot[f"prediction_score_{type_set}_{metric}_gain_ratio_{ref_imputer}_each"] = ( + results_plot[f"prediction_score_{type_set}_{metric}_gain_count_{ref_imputer}"] + / num_runs_each_predictor + ) + + +# metric = 'mae' +metric = "wmape" + +for metric in prediction_metrics: + for type_set in ["notnan", "nan"]: + results_plot_ = results_plot[~(results_plot["imputer"].isin(["None"]))].copy() + + results_plot_[ + f"prediction_score_{type_set}_{metric}_imputer_rank" + ] = results_plot_.groupby( + ["dataset", "n_fold", "hole_generator", "ratio_masked", "n_mask", "predictor"] + )[ + f"prediction_score_{type_set}_{metric}" + ].rank() + + results_plot = results_plot.merge( + results_plot_[[f"prediction_score_{type_set}_{metric}_imputer_rank"]], + left_index=True, + right_index=True, + how="left", + ) + +for metric in imputation_metrics: + results_plot_ = results_plot[~(results_plot["imputer"].isin(["None"]))].copy() + + results_plot_[f"imputation_score_{metric}_rank_train_set"] = results_plot_.groupby( + ["dataset", "n_fold", "hole_generator", "ratio_masked", "n_mask", "predictor"] + )[f"imputation_score_{metric}_train_set"].rank() + results_plot_[f"imputation_score_{metric}_rank_test_set"] = results_plot_.groupby( + ["dataset", "n_fold", "hole_generator", "ratio_masked", "n_mask", "predictor"] + )[f"imputation_score_{metric}_test_set"].rank() + + results_plot = results_plot.merge( + results_plot_[ + [ + f"imputation_score_{metric}_rank_train_set", + f"imputation_score_{metric}_rank_test_set", + ] + ], + left_index=True, + right_index=True, + how="left", + ) + +for metric in prediction_metrics: + for type_set in ["notnan", "nan"]: + results_plot[ + f"prediction_score_{type_set}_{metric}_imputer_predictor_rank" + ] = results_plot.groupby( + ["dataset", "n_fold", "hole_generator", "ratio_masked", "n_mask"] + )[ + f"prediction_score_{type_set}_{metric}" + ].rank() + +with open("data/imp_pred/benchmark_plot.pkl", "wb") as handle: + pickle.dump(results_plot, handle, protocol=pickle.HIGHEST_PROTOCOL) diff --git a/examples/run_computational_time.py b/examples/run_computational_time.py new file mode 100644 index 00000000..6badb39d --- /dev/null +++ b/examples/run_computational_time.py @@ -0,0 +1,92 @@ +import time +import pickle +import pandas as pd +import numpy as np +from datasets import load_dataset + +from qolmat.imputations import imputers, imputers_pytorch +from qolmat.imputations.diffusions import ddpms +from qolmat.benchmark import missing_patterns + +from xgboost import XGBRegressor + +data_name = "house_sales" +dataset = load_dataset("inria-soda/tabular-benchmark", data_files=f"reg_num/{data_name}.csv") +df_data = dataset["train"].to_pandas() +column_target = df_data.columns.to_list()[-1] +columns_numerical = df_data.select_dtypes(include="number").columns.tolist() +columns_categorical = df_data.select_dtypes(include="object").columns.tolist() + +list_imputers = [ + imputers.ImputerMedian(), + imputers.ImputerShuffle(), + imputers.ImputerMICE(estimator=XGBRegressor(tree_method="hist", n_jobs=1), max_iter=100), + imputers.ImputerKNN(), + imputers.ImputerRPCA(max_iterations=100), + imputers.ImputerEM(max_iter_em=100, method="mle"), + imputers_pytorch.ImputerDiffusion( + model=ddpms.TabDDPM(num_sampling=50), batch_size=1000, epochs=100 + ), +] + +benchmark_duration_rows = [] +num_cols = 10 +for num_rows in [1000, 10000, 20000]: + df_sub_data = df_data.iloc[:num_rows, :num_cols] + hole_generator = missing_patterns.MCAR(ratio_masked=0.1) + df_sub_mask = hole_generator.split(df_sub_data)[0] + df_sub_data[df_sub_mask] = np.nan + + for imputer in list_imputers: + start_time = time.time() + imputer = imputer.fit(df_sub_data) + duration_imputation_fit = time.time() - start_time + + start_time = time.time() + df_imputed = imputer.transform(df_sub_data) + duration_imputation_transform = time.time() - start_time + + benchmark_duration_rows.append( + { + "imputer": imputer.__class__.__name__, + "n_columns": df_sub_data.shape[1], + "size_data": df_sub_data.shape[0], + "duration_imputation_fit": duration_imputation_fit, + "duration_imputation_transform": duration_imputation_transform, + } + ) + + df_benchmark_rows = pd.DataFrame(benchmark_duration_rows) + with open(f"data/imp_pred/benchmark_time_rows_{data_name}.pkl", "wb") as handle: + pickle.dump(df_benchmark_rows, handle, protocol=pickle.HIGHEST_PROTOCOL) + +benchmark_duration_cols = [] +num_rows = 1000 +for num_cols in [5, 10, 15]: + df_sub_data = df_data.iloc[:num_rows, :num_cols] + hole_generator = missing_patterns.MCAR(ratio_masked=0.1) + df_sub_mask = hole_generator.split(df_sub_data)[0] + df_sub_data[df_sub_mask] = np.nan + + for imputer in list_imputers: + start_time = time.time() + imputer = imputer.fit(df_sub_data) + duration_imputation_fit = time.time() - start_time + + start_time = time.time() + df_imputed = imputer.transform(df_sub_data) + duration_imputation_transform = time.time() - start_time + + benchmark_duration_cols.append( + { + "imputer": imputer.__class__.__name__, + "n_columns": df_sub_data.shape[1], + "size_data": df_sub_data.shape[0], + "duration_imputation_fit": duration_imputation_fit, + "duration_imputation_transform": duration_imputation_transform, + } + ) + + df_benchmark_cols = pd.DataFrame(benchmark_duration_cols) + with open(f"data/imp_pred/benchmark_time_cols_{data_name}.pkl", "wb") as handle: + pickle.dump(df_benchmark_cols, handle, protocol=pickle.HIGHEST_PROTOCOL) diff --git a/examples/run_imputer_predictor.py b/examples/run_imputer_predictor.py new file mode 100644 index 00000000..41b19f89 --- /dev/null +++ b/examples/run_imputer_predictor.py @@ -0,0 +1,182 @@ +import argparse +import sys + +sys.path.append("/home/ec2-user/qolmat/") + +from datasets import load_dataset + +from sklearn.compose import ColumnTransformer +from sklearn import preprocessing + +from sklearn.linear_model import Ridge, RidgeClassifier +from sklearn.ensemble import HistGradientBoostingClassifier, HistGradientBoostingRegressor +from xgboost import XGBClassifier, XGBRegressor + +from qolmat.benchmark import missing_patterns +from qolmat.imputations import imputers, imputers_pytorch +from qolmat.imputations.diffusions import ddpms + +from qolmat.benchmark.imputer_predictor import BenchmarkImputationPrediction + +parser = argparse.ArgumentParser(description="Tabular data benchmark") +parser.add_argument("--data", type=str, help="Name of data") +parser.add_argument("--path", type=str, help="Path to store benchmarks", default="data/imp_pred") +parser.add_argument("--batch_size", type=int, help="Batch size", default=1000) +parser.add_argument("--n_folds", type=int, help="#folds", default=5) +parser.add_argument("--n_masks", type=int, help="#masks", default=5) + +args = parser.parse_args() + +dataset = load_dataset("inria-soda/tabular-benchmark", data_files=f"reg_num/{args.data}.csv") +df_data = dataset["train"].to_pandas() +column_target = df_data.columns.to_list()[-1] +columns_numerical = df_data.select_dtypes(include="number").columns.tolist() +columns_categorical = df_data.select_dtypes(include="object").columns.tolist() +size_data = len(df_data) + +benchmark = BenchmarkImputationPrediction( + n_masks=args.n_masks, + n_folds=args.n_folds, + imputation_metrics=["wmape", "dist_corr_pattern"], + prediction_metrics=["wmape"], +) + +# Hole generators +hole_generators = [ + None, + missing_patterns.MCAR(ratio_masked=0.1), + missing_patterns.MCAR(ratio_masked=0.3), + missing_patterns.MCAR(ratio_masked=0.5), + missing_patterns.MCAR(ratio_masked=0.7), + # missing_patterns.MAR(ratio_masked=0.1), + # missing_patterns.MAR(ratio_masked=0.3), + # missing_patterns.MAR(ratio_masked=0.5), + # missing_patterns.MAR(ratio_masked=0.7), + # missing_patterns.MNAR(ratio_masked=0.1), + # missing_patterns.MNAR(ratio_masked=0.3), + # missing_patterns.MNAR(ratio_masked=0.5), + # missing_patterns.MNAR(ratio_masked=0.7), +] + +# Imputation pipelines +transformers = [] +columns_numerical_ = [col for col in columns_numerical if col != column_target] +if len(columns_numerical_) != 0: + transformers.append(("num", preprocessing.StandardScaler(), columns_numerical_)) +columns_categorical_ = [col for col in columns_categorical if col != column_target] +if len(columns_categorical_) != 0: + transformers.append(("cat", preprocessing.OrdinalEncoder(), columns_categorical_)) +transformer_imputation_x = ColumnTransformer(transformers=transformers) + +# Format of prediction pipeline +# { +# "transformer_x": transformer_x/None, +# "imputer": imputer, +# } + +imputation_pipelines = [ + None, + {"imputer": imputers.ImputerMedian()}, + {"imputer": imputers.ImputerShuffle()}, + { + "imputer": imputers.ImputerMICE( + estimator=XGBRegressor(tree_method="hist", n_jobs=1), max_iter=100 + ) + }, + {"imputer": imputers.ImputerKNN()}, + {"imputer": imputers.ImputerRPCA(max_iterations=100)}, + {"imputer": imputers.ImputerEM(max_iter_em=100, method="mle")}, + { + "imputer": imputers_pytorch.ImputerDiffusion( + model=ddpms.TabDDPM(num_sampling=50), batch_size=args.batch_size, epochs=100 + ) + }, +] + +# Prediction pipelines +transformers = [] +columns_numerical_ = [col for col in columns_numerical if col != column_target] +if len(columns_numerical_) != 0: + transformers.append(("num", preprocessing.StandardScaler(), columns_numerical_)) +columns_categorical_ = [col for col in columns_categorical if col != column_target] +if len(columns_categorical) != 0: + transformers.append(("cat", preprocessing.OrdinalEncoder(), columns_categorical_)) +transformer_prediction_x = ColumnTransformer(transformers=transformers) + +target_prediction_pipeline_pairs = {} + +# Format of prediction pipeline +# { +# "transformer_x": transformer_x/None, +# "transformer_y": transformer_y/None, +# "predictor": RidgeClassifier(), +# "handle_nan": True/False (default=False), +# "add_nan_indicator": True/False (default=True) +# } + +if column_target in columns_numerical: + transformer_prediction_y = ColumnTransformer( + transformers=[ + ("y_num", preprocessing.StandardScaler(), [column_target]), + ] + ) + target_prediction_pipeline_pairs[column_target] = [ + { + "transformer_x": transformer_prediction_x, + "transformer_y": transformer_prediction_y, + "predictor": Ridge(), + "handle_nan": False, + }, + { + "transformer_x": transformer_prediction_x, + "transformer_y": transformer_prediction_y, + "predictor": HistGradientBoostingRegressor(), + "handle_nan": True, + }, + { + "transformer_x": transformer_prediction_x, + "transformer_y": transformer_prediction_y, + "predictor": XGBRegressor(tree_method="hist", n_jobs=1), + "handle_nan": True, + }, + ] + +if column_target in columns_categorical: + transformer_prediction_y = ColumnTransformer( + transformers=[ + ("y_cat", preprocessing.OrdinalEncoder(), [column_target]), + ] + ) + target_prediction_pipeline_pairs[column_target] = [ + { + "transformer_x": transformer_prediction_x, + "transformer_y": transformer_prediction_y, + "predictor": RidgeClassifier(), + "handle_nan": False, + "add_nan_indicator": True, + }, + { + "transformer_x": transformer_prediction_x, + "transformer_y": transformer_prediction_y, + "predictor": HistGradientBoostingClassifier(), + "handle_nan": True, + "add_nan_indicator": True, + }, + { + "transformer_x": transformer_prediction_x, + "transformer_y": transformer_prediction_y, + "predictor": XGBClassifier(tree_method="hist", n_jobs=1), + "handle_nan": True, + "add_nan_indicator": True, + }, + ] + +results = benchmark.compare( + df_data=df_data, + columns_numerical=columns_numerical, + columns_categorical=columns_categorical, + file_path=f"{args.path}/benchmark_{args.data}.pkl", + hole_generators=hole_generators, + imputation_pipelines=imputation_pipelines, + target_prediction_pipeline_pairs=target_prediction_pipeline_pairs, +) diff --git a/examples/run_imputer_predictor_new.py b/examples/run_imputer_predictor_new.py new file mode 100644 index 00000000..f448101d --- /dev/null +++ b/examples/run_imputer_predictor_new.py @@ -0,0 +1,182 @@ +import argparse +import sys + +sys.path.append("/home/ec2-user/qolmat/") + +from datasets import load_dataset + +from sklearn.compose import ColumnTransformer +from sklearn import preprocessing + +from sklearn.linear_model import Ridge, RidgeClassifier +from sklearn.ensemble import HistGradientBoostingClassifier, HistGradientBoostingRegressor +from xgboost import XGBClassifier, XGBRegressor + +from qolmat.benchmark import missing_patterns +from qolmat.imputations import imputers, imputers_pytorch +from qolmat.imputations.diffusions import ddpms + +from qolmat.benchmark.imputer_predictor import BenchmarkImputationPrediction + +parser = argparse.ArgumentParser(description="Tabular data benchmark") +parser.add_argument("--data", type=str, help="Name of data") +parser.add_argument("--path", type=str, help="Path to store benchmarks", default="data/imp_pred") +parser.add_argument("--batch_size", type=int, help="Batch size", default=1000) +parser.add_argument("--n_folds", type=int, help="#folds", default=5) +parser.add_argument("--n_masks", type=int, help="#masks", default=5) + +args = parser.parse_args() + +dataset = load_dataset("inria-soda/tabular-benchmark", data_files=f"reg_num/{args.data}.csv") +df_data = dataset["train"].to_pandas() +column_target = df_data.columns.to_list()[-1] +columns_numerical = df_data.select_dtypes(include="number").columns.tolist() +columns_categorical = df_data.select_dtypes(include="object").columns.tolist() +size_data = len(df_data) + +benchmark = BenchmarkImputationPrediction( + n_masks=args.n_masks, + n_folds=args.n_folds, + imputation_metrics=["wmape", "dist_corr_pattern"], + prediction_metrics=["wmape"], +) + +# Hole generators +hole_generators = [ + None, + missing_patterns.MCAR(ratio_masked=0.1), + missing_patterns.MCAR(ratio_masked=0.3), + missing_patterns.MCAR(ratio_masked=0.5), + missing_patterns.MCAR(ratio_masked=0.7), + # missing_patterns.MAR(ratio_masked=0.1), + # missing_patterns.MAR(ratio_masked=0.3), + # missing_patterns.MAR(ratio_masked=0.5), + # missing_patterns.MAR(ratio_masked=0.7), + # missing_patterns.MNAR(ratio_masked=0.1), + # missing_patterns.MNAR(ratio_masked=0.3), + # missing_patterns.MNAR(ratio_masked=0.5), + # missing_patterns.MNAR(ratio_masked=0.7), +] + +# Imputation pipelines +transformers = [] +columns_numerical_ = [col for col in columns_numerical if col != column_target] +if len(columns_numerical_) != 0: + transformers.append(("num", preprocessing.StandardScaler(), columns_numerical_)) +columns_categorical_ = [col for col in columns_categorical if col != column_target] +if len(columns_categorical_) != 0: + transformers.append(("cat", preprocessing.OrdinalEncoder(), columns_categorical_)) +transformer_imputation_x = ColumnTransformer(transformers=transformers) + +# Format of prediction pipeline +# { +# "transformer_x": transformer_x/None, +# "imputer": imputer, +# } + +imputation_pipelines = [ + None, + {"imputer": imputers.ImputerMedian()}, + {"imputer": imputers.ImputerShuffle()}, + { + "imputer": imputers.ImputerMICE( + estimator=XGBRegressor(tree_method="hist", n_jobs=1), max_iter=100 + ) + }, + {"imputer": imputers.ImputerKNN()}, + {"imputer": imputers.ImputerRPCA(max_iterations=100)}, + {"imputer": imputers.ImputerEM(max_iter_em=100, method="mle")}, + { + "imputer": imputers_pytorch.ImputerDiffusion( + model=ddpms.TabDDPM(num_sampling=50), batch_size=args.batch_size, epochs=100 + ) + }, +] + +# Prediction pipelines +transformers = [] +columns_numerical_ = [col for col in columns_numerical if col != column_target] +if len(columns_numerical_) != 0: + transformers.append(("num", preprocessing.StandardScaler(), columns_numerical_)) +columns_categorical_ = [col for col in columns_categorical if col != column_target] +if len(columns_categorical) != 0: + transformers.append(("cat", preprocessing.OrdinalEncoder(), columns_categorical_)) +transformer_prediction_x = ColumnTransformer(transformers=transformers) + +target_prediction_pipeline_pairs = {} + +# Format of prediction pipeline +# { +# "transformer_x": transformer_x/None, +# "transformer_y": transformer_y/None, +# "predictor": RidgeClassifier(), +# "handle_nan": True/False (default=False), +# "add_nan_indicator": True/False (default=True) +# } + +if column_target in columns_numerical: + transformer_prediction_y = ColumnTransformer( + transformers=[ + ("y_num", preprocessing.StandardScaler(), [column_target]), + ] + ) + target_prediction_pipeline_pairs[column_target] = [ + { + "transformer_x": transformer_prediction_x, + "transformer_y": transformer_prediction_y, + "predictor": Ridge(), + "handle_nan": False, + }, + { + "transformer_x": transformer_prediction_x, + "transformer_y": transformer_prediction_y, + "predictor": HistGradientBoostingRegressor(), + "handle_nan": True, + }, + { + "transformer_x": transformer_prediction_x, + "transformer_y": transformer_prediction_y, + "predictor": XGBRegressor(tree_method="hist", n_jobs=1), + "handle_nan": True, + }, + ] + +if column_target in columns_categorical: + transformer_prediction_y = ColumnTransformer( + transformers=[ + ("y_cat", preprocessing.OrdinalEncoder(), [column_target]), + ] + ) + target_prediction_pipeline_pairs[column_target] = [ + { + "transformer_x": transformer_prediction_x, + "transformer_y": transformer_prediction_y, + "predictor": RidgeClassifier(), + "handle_nan": False, + "add_nan_indicator": True, + }, + { + "transformer_x": transformer_prediction_x, + "transformer_y": transformer_prediction_y, + "predictor": HistGradientBoostingClassifier(), + "handle_nan": True, + "add_nan_indicator": True, + }, + { + "transformer_x": transformer_prediction_x, + "transformer_y": transformer_prediction_y, + "predictor": XGBClassifier(tree_method="hist", n_jobs=1), + "handle_nan": True, + "add_nan_indicator": True, + }, + ] + +results = benchmark.compare( + df_data=df_data, + columns_numerical=columns_numerical, + columns_categorical=columns_categorical, + file_path=f"{args.path}/benchmark_{args.data}_new.pkl", + hole_generators=hole_generators, + imputation_pipelines=imputation_pipelines, + target_prediction_pipeline_pairs=target_prediction_pipeline_pairs, +) diff --git a/examples/tutorials/Untitled.ipynb b/examples/tutorials/Untitled.ipynb deleted file mode 100644 index 9db60061..00000000 --- a/examples/tutorials/Untitled.ipynb +++ /dev/null @@ -1,1285 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": 9, - "id": "607d62ae", - "metadata": {}, - "outputs": [], - "source": [ - "import matplotlib\n", - "import matplotlib.pyplot as plt\n", - "import numpy as np\n", - "\n", - "from qolmat.benchmark import comparator, missing_patterns\n", - "from qolmat.imputations import imputers\n", - "from qolmat.utils import data, plot\n", - "\n", - "\n", - "df_data = data.get_data(\"Superconductor\")" - ] - }, - { - "cell_type": "code", - "execution_count": 10, - "id": "9145dd03", - "metadata": {}, - "outputs": [ - { - "data": { - "text/html": [ - "
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21263 rows × 80 columns

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" - ], - "text/plain": [ - " mean_atomic_mass wtd_mean_atomic_mass gmean_atomic_mass \n", - "0 88.944468 57.862692 66.361592 \\\n", - "1 92.729214 58.518416 73.132787 \n", - "2 88.944468 57.885242 66.361592 \n", - "3 88.944468 57.873967 66.361592 \n", - "4 88.944468 57.840143 66.361592 \n", - "... ... ... ... \n", - "21258 106.957877 53.095769 82.515384 \n", - "21259 92.266740 49.021367 64.812662 \n", - "21260 99.663190 95.609104 99.433882 \n", - "21261 99.663190 97.095602 99.433882 \n", - "21262 87.468333 86.858500 82.555758 \n", - "\n", - " wtd_gmean_atomic_mass entropy_atomic_mass wtd_entropy_atomic_mass \n", - "0 36.116612 1.181795 1.062396 \\\n", - "1 36.396602 1.449309 1.057755 \n", - "2 36.122509 1.181795 0.975980 \n", - "3 36.119560 1.181795 1.022291 \n", - "4 36.110716 1.181795 1.129224 \n", - "... ... ... ... \n", - "21258 43.135565 1.177145 1.254119 \n", - "21259 32.867748 1.323287 1.571630 \n", - "21260 95.464320 0.690847 0.530198 \n", - "21261 96.901083 0.690847 0.640883 \n", - "21262 80.458722 1.041270 0.895229 \n", - "\n", - " range_atomic_mass wtd_range_atomic_mass std_atomic_mass \n", - "0 122.90607 31.794921 51.968828 \\\n", - "1 122.90607 36.161939 47.094633 \n", - "2 122.90607 35.741099 51.968828 \n", - "3 122.90607 33.768010 51.968828 \n", - "4 122.90607 27.848743 51.968828 \n", - "... ... ... ... \n", - "21258 146.88130 15.504479 65.764081 \n", - "21259 188.38390 7.353333 69.232655 \n", - "21260 13.51362 53.041104 6.756810 \n", - "21261 13.51362 31.115202 6.756810 \n", - "21262 71.75500 43.144000 29.905282 \n", - "\n", - " wtd_std_atomic_mass ... mean_Valence wtd_mean_Valence \n", - "0 53.622535 ... 2.25 2.257143 \\\n", - "1 53.979870 ... 2.00 2.257143 \n", - "2 53.656268 ... 2.25 2.271429 \n", - "3 53.639405 ... 2.25 2.264286 \n", - "4 53.588771 ... 2.25 2.242857 \n", - "... ... ... ... ... \n", - "21258 43.202659 ... 3.25 3.555556 \n", - "21259 50.148287 ... 2.20 2.047619 \n", - "21260 5.405448 ... 4.50 4.800000 \n", - "21261 6.249958 ... 4.50 4.690000 \n", - "21262 33.927941 ... 5.00 4.500000 \n", - "\n", - " gmean_Valence wtd_gmean_Valence entropy_Valence wtd_entropy_Valence \n", - "0 2.213364 2.219783 1.368922 1.066221 \\\n", - "1 1.888175 2.210679 1.557113 1.047221 \n", - "2 2.213364 2.232679 1.368922 1.029175 \n", - "3 2.213364 2.226222 1.368922 1.048834 \n", - "4 2.213364 2.206963 1.368922 1.096052 \n", - "... ... ... ... ... \n", - "21258 3.223710 3.519911 1.377820 0.913658 \n", - "21259 2.168944 2.038991 1.594167 1.337246 \n", - "21260 4.472136 4.781762 0.686962 0.450561 \n", - "21261 4.472136 4.665819 0.686962 0.577601 \n", - "21262 4.762203 4.242641 1.054920 0.970116 \n", - "\n", - " wtd_range_Valence std_Valence wtd_std_Valence criticaltemp \n", - "0 1.085714 0.433013 0.437059 29.00 \n", - "1 1.128571 0.632456 0.468606 26.00 \n", - "2 1.114286 0.433013 0.444697 19.00 \n", - "3 1.100000 0.433013 0.440952 22.00 \n", - "4 1.057143 0.433013 0.428809 23.00 \n", - "... ... ... ... ... \n", - "21258 2.168889 0.433013 0.496904 2.44 \n", - "21259 0.904762 0.400000 0.212959 122.10 \n", - "21260 3.200000 0.500000 0.400000 1.98 \n", - "21261 2.210000 0.500000 0.462493 1.84 \n", - "21262 1.800000 1.414214 1.500000 12.80 \n", - "\n", - "[21263 rows x 80 columns]" - ] - }, - "execution_count": 13, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "df_data" - ] - }, - { - "cell_type": "code", - "execution_count": 12, - "id": "1fa40430", - "metadata": {}, - "outputs": [ - { - "data": { - "text/html": [ - "
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088.94446857.86269266.36159236.1166121.1817951.062396122.9060731.79492151.96882853.622535...2.252.2571432.2133642.2197831.3689221.0662211.0857140.4330130.43705929.00
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488.94446857.84014366.36159236.1107161.1817951.129224122.9060727.84874351.96882853.588771...2.252.2428572.2133642.206963NaN1.0960521.0571430.4330130.42880923.00
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21263 rows × 80 columns

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" - ], - "text/plain": [ - " mean_atomic_mass wtd_mean_atomic_mass gmean_atomic_mass \n", - "0 88.944468 57.862692 66.361592 \\\n", - "1 92.729214 58.518416 73.132787 \n", - "2 88.944468 57.885242 66.361592 \n", - "3 88.944468 57.873967 66.361592 \n", - "4 88.944468 57.840143 66.361592 \n", - "... ... ... ... \n", - "21258 106.957877 53.095769 NaN \n", - "21259 92.266740 49.021367 64.812662 \n", - "21260 99.663190 95.609104 99.433882 \n", - "21261 99.663190 97.095602 99.433882 \n", - "21262 87.468333 86.858500 82.555758 \n", - "\n", - " wtd_gmean_atomic_mass entropy_atomic_mass wtd_entropy_atomic_mass \n", - "0 36.116612 1.181795 1.062396 \\\n", - "1 36.396602 1.449309 1.057755 \n", - "2 36.122509 1.181795 0.975980 \n", - "3 36.119560 1.181795 1.022291 \n", - "4 36.110716 1.181795 1.129224 \n", - "... ... ... ... \n", - "21258 43.135565 NaN 1.254119 \n", - "21259 32.867748 NaN 1.571630 \n", - "21260 95.464320 NaN 0.530198 \n", - "21261 96.901083 NaN 0.640883 \n", - "21262 80.458722 1.041270 0.895229 \n", - "\n", - " range_atomic_mass wtd_range_atomic_mass std_atomic_mass \n", - "0 122.90607 31.794921 51.968828 \\\n", - "1 122.90607 36.161939 47.094633 \n", - "2 122.90607 35.741099 51.968828 \n", - "3 122.90607 33.768010 51.968828 \n", - "4 122.90607 27.848743 51.968828 \n", - "... ... ... ... \n", - "21258 146.88130 15.504479 65.764081 \n", - "21259 188.38390 7.353333 69.232655 \n", - "21260 13.51362 53.041104 6.756810 \n", - "21261 13.51362 31.115202 6.756810 \n", - "21262 71.75500 43.144000 29.905282 \n", - "\n", - " wtd_std_atomic_mass ... mean_Valence wtd_mean_Valence \n", - "0 53.622535 ... 2.25 2.257143 \\\n", - "1 53.979870 ... 2.00 2.257143 \n", - "2 53.656268 ... 2.25 2.271429 \n", - "3 53.639405 ... 2.25 2.264286 \n", - "4 53.588771 ... 2.25 2.242857 \n", - "... ... ... ... ... \n", - "21258 43.202659 ... 3.25 3.555556 \n", - "21259 50.148287 ... 2.20 2.047619 \n", - "21260 5.405448 ... 4.50 4.800000 \n", - "21261 6.249958 ... 4.50 4.690000 \n", - "21262 33.927941 ... 5.00 4.500000 \n", - "\n", - " gmean_Valence wtd_gmean_Valence entropy_Valence wtd_entropy_Valence \n", - "0 2.213364 2.219783 1.368922 1.066221 \\\n", - "1 1.888175 2.210679 1.557113 1.047221 \n", - "2 2.213364 2.232679 NaN 1.029175 \n", - "3 2.213364 2.226222 NaN 1.048834 \n", - "4 2.213364 2.206963 NaN 1.096052 \n", - "... ... ... ... ... \n", - "21258 3.223710 3.519911 1.377820 0.913658 \n", - "21259 2.168944 2.038991 1.594167 1.337246 \n", - "21260 4.472136 4.781762 0.686962 0.450561 \n", - "21261 4.472136 4.665819 0.686962 0.577601 \n", - "21262 4.762203 4.242641 1.054920 0.970116 \n", - "\n", - " wtd_range_Valence std_Valence wtd_std_Valence criticaltemp \n", - "0 1.085714 0.433013 0.437059 29.00 \n", - "1 1.128571 0.632456 0.468606 26.00 \n", - "2 1.114286 0.433013 0.444697 19.00 \n", - "3 1.100000 0.433013 0.440952 22.00 \n", - "4 1.057143 0.433013 0.428809 23.00 \n", - "... ... ... ... ... \n", - "21258 2.168889 0.433013 0.496904 2.44 \n", - "21259 0.904762 0.400000 0.212959 122.10 \n", - "21260 3.200000 0.500000 0.400000 1.98 \n", - "21261 2.210000 0.500000 0.462493 1.84 \n", - "21262 1.800000 1.414214 1.500000 12.80 \n", - "\n", - "[21263 rows x 80 columns]" - ] - }, - "execution_count": 12, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "data.add_holes(df_data, 0.1, 4)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "069532ab", - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "kernelspec": { - "display_name": "env_qolmat_dev", - "language": "python", - "name": "env_qolmat_dev" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.8.17" - } - }, - "nbformat": 4, - "nbformat_minor": 5 -} diff --git a/qolmat/benchmark/imputer_predictor.py b/qolmat/benchmark/imputer_predictor.py new file mode 100644 index 00000000..9c39529e --- /dev/null +++ b/qolmat/benchmark/imputer_predictor.py @@ -0,0 +1,1464 @@ +from typing import Dict, List, Tuple, Optional + +# import mlflow +import pickle +from pathlib import Path +import pandas as pd +import numpy as np +import tqdm +import re +import scipy +import time +from scipy import stats + +import plotly.graph_objects as go +from plotly.subplots import make_subplots +import matplotlib.pyplot as plt +import scikit_posthocs as sp + +from sklearn.model_selection import KFold + +from qolmat.benchmark.missing_patterns import _HoleGenerator +from qolmat.benchmark import metrics as _imputation_metrics +from qolmat.imputations.imputers import _Imputer + +from sklearn import linear_model + + +class BenchmarkImputationPrediction: + def __init__( + self, + imputation_metrics: List = ["mae"], + prediction_metrics: List = ["mae"], + n_folds: int = 2, + n_masks: int = 2, + ): + + self.imputation_metrics = imputation_metrics + self.prediction_metrics = prediction_metrics + self.n_folds = n_folds + self.n_masks = n_masks + + def compare( + self, + df_data: pd.DataFrame, + columns_numerical: List[str], + columns_categorical: List[str], + file_path: str, + hole_generators: List, + imputation_pipelines, + target_prediction_pipeline_pairs, + imputation_columns: List[str] = [], + ): + self.columns = df_data.columns.to_list() + self.columns_numerical = columns_numerical + self.columns_categorical = columns_categorical + if len(imputation_columns) == 0: + self.imputation_columns = self.columns + else: + self.imputation_columns = imputation_columns + + list_benchmark = [] + for idx_fold, (idx_train, idx_test) in tqdm.tqdm( + enumerate(KFold(n_splits=self.n_folds).split(df_data)), position=0, desc="benchmark" + ): + df_train = df_data.iloc[idx_train, :] + df_test = df_data.iloc[idx_test, :] + for target_column, prediction_pipelines in tqdm.tqdm( + target_prediction_pipeline_pairs.items(), + position=1, + leave=True, + desc=f"n_fold={idx_fold}", + ): + feature_columns = [col for col in self.columns if col != target_column] + df_train_x = df_train[feature_columns] + df_test_x = df_test[feature_columns] + + for hole_generator in tqdm.tqdm( + hole_generators, position=1, leave=False, desc=f"target_column={target_column}" + ): + if hole_generator is not None: + hole_generator.subset = [ + col for col in feature_columns if col in self.imputation_columns + ] + hole_generator.n_splits = self.n_masks + + for idx_mask, (df_mask_train, df_mask_test) in enumerate( + zip(hole_generator.split(df_train_x), hole_generator.split(df_test_x)) + ): + for imputation_pipeline in tqdm.tqdm( + imputation_pipelines, position=1, leave=False + ): + out_imputation, benchmark_imputation = self.benchmark_imputation( + imputation_pipeline, + feature_columns, + df_train, + df_test, + df_mask_train, + df_mask_test, + ) + + for prediction_pipeline in tqdm.tqdm( + prediction_pipelines, position=1, leave=False + ): + benchmark_prediction = self.benchmark_prediction( + prediction_pipeline, + target_column, + feature_columns, + df_train, + df_test, + out_imputation["df_train_x_imputed"], + out_imputation["df_test_x_imputed"], + df_mask_train, + df_mask_test, + ) + + row_benchmark = self.get_row_benchmark( + df_train, + df_test, + idx_fold, + target_column, + hole_generator, + idx_mask, + imputation_pipeline, + prediction_pipeline, + benchmark_imputation, + benchmark_prediction, + ) + + list_benchmark.append(row_benchmark) + df_benchmark = pd.DataFrame(list_benchmark) + with open(file_path, "wb") as handle: + pickle.dump( + df_benchmark, handle, protocol=pickle.HIGHEST_PROTOCOL + ) + else: + for prediction_pipeline in tqdm.tqdm( + prediction_pipelines, position=1, leave=False + ): + benchmark_prediction = self.benchmark_prediction( + prediction_pipeline, + target_column, + feature_columns, + df_train, + df_test, + df_train_x, + df_test_x, + None, + None, + ) + + row_benchmark = self.get_row_benchmark( + df_train, + df_test, + idx_fold, + target_column, + None, + np.nan, + None, + prediction_pipeline, + None, + benchmark_prediction, + ) + + list_benchmark.append(row_benchmark) + df_benchmark = pd.DataFrame(list_benchmark) + with open(file_path, "wb") as handle: + pickle.dump(df_benchmark, handle, protocol=pickle.HIGHEST_PROTOCOL) + + return df_benchmark + + def compare_multiple( + self, + df_data: pd.DataFrame, + columns_numerical: List[str], + columns_categorical: List[str], + file_path: str, + hole_generators: List, + imputation_pipelines, + target_prediction_pipeline_pairs, + imputation_columns: List[str] = [], + n_imputations: int = 2, + ): + self.columns = df_data.columns.to_list() + self.columns_numerical = columns_numerical + self.columns_categorical = columns_categorical + if len(imputation_columns) == 0: + self.imputation_columns = self.columns + else: + self.imputation_columns = imputation_columns + self.n_imputations = n_imputations + + list_benchmark = [] + for idx_fold, (idx_train, idx_test) in tqdm.tqdm( + enumerate(KFold(n_splits=self.n_folds).split(df_data)), position=0, desc="benchmark" + ): + df_train = df_data.iloc[idx_train, :] + df_test = df_data.iloc[idx_test, :] + for target_column, prediction_pipelines in tqdm.tqdm( + target_prediction_pipeline_pairs.items(), + position=1, + leave=True, + desc=f"n_fold={idx_fold}", + ): + feature_columns = [col for col in self.columns if col != target_column] + df_train_x = df_train[feature_columns] + df_test_x = df_test[feature_columns] + + for hole_generator in tqdm.tqdm( + hole_generators, position=1, leave=False, desc=f"target_column={target_column}" + ): + if hole_generator is not None: + hole_generator.subset = [ + col for col in feature_columns if col in self.imputation_columns + ] + hole_generator.n_splits = self.n_masks + + for idx_mask, (df_mask_train, df_mask_test) in enumerate( + zip(hole_generator.split(df_train_x), hole_generator.split(df_test_x)) + ): + for imputation_pipeline in tqdm.tqdm( + imputation_pipelines, position=1, leave=False + ): + ( + out_imputations, + benchmark_imputations, + ) = self.benchmark_imputation_multiple( + imputation_pipeline, + feature_columns, + df_train, + df_test, + df_mask_train, + df_mask_test, + ) + for idx_imputation, ( + out_imputation, + benchmark_imputation, + ) in tqdm.tqdm( + enumerate(zip(out_imputations, benchmark_imputations)), + position=1, + leave=False, + ): + for prediction_pipeline in tqdm.tqdm( + prediction_pipelines, position=1, leave=False + ): + benchmark_prediction = self.benchmark_prediction( + prediction_pipeline, + target_column, + feature_columns, + df_train, + df_test, + out_imputation["df_train_x_imputed"], + out_imputation["df_test_x_imputed"], + df_mask_train, + df_mask_test, + ) + + row_benchmark = self.get_row_benchmark( + df_train, + df_test, + idx_fold, + target_column, + hole_generator, + idx_mask, + imputation_pipeline, + prediction_pipeline, + benchmark_imputation, + benchmark_prediction, + ) + row_benchmark["n_imputation"] = idx_imputation + + list_benchmark.append(row_benchmark) + df_benchmark = pd.DataFrame(list_benchmark) + with open(file_path, "wb") as handle: + pickle.dump( + df_benchmark, + handle, + protocol=pickle.HIGHEST_PROTOCOL, + ) + else: + for prediction_pipeline in tqdm.tqdm( + prediction_pipelines, position=1, leave=False + ): + benchmark_prediction = self.benchmark_prediction( + prediction_pipeline, + target_column, + feature_columns, + df_train, + df_test, + df_train_x, + df_test_x, + None, + None, + ) + + row_benchmark = self.get_row_benchmark( + df_train, + df_test, + idx_fold, + target_column, + None, + np.nan, + None, + prediction_pipeline, + None, + benchmark_prediction, + ) + + list_benchmark.append(row_benchmark) + df_benchmark = pd.DataFrame(list_benchmark) + with open(file_path, "wb") as handle: + pickle.dump(df_benchmark, handle, protocol=pickle.HIGHEST_PROTOCOL) + + return df_benchmark + + def benchmark_imputation( + self, + imputation_pipeline, + feature_columns, + df_train, + df_test, + df_mask_train, + df_mask_test, + ): + feature_columns_ = [col for col in feature_columns if col in self.imputation_columns] + df_train_x = df_train[feature_columns] + df_test_x = df_test[feature_columns] + + df_train_x_corrupted = df_train_x.copy() + df_train_x_corrupted[df_mask_train] = np.nan + + df_test_x_corrupted = df_test_x.copy() + df_test_x_corrupted[df_mask_test] = np.nan + + benchmark = None + df_train_x_imputed = df_train_x_corrupted + df_test_x_imputed = df_test_x_corrupted + if imputation_pipeline is not None: + if "transformer_x" in imputation_pipeline: + transformer_imputation_x = imputation_pipeline["transformer_x"] + else: + transformer_imputation_x = None + imputer = imputation_pipeline["imputer"] + + if transformer_imputation_x is not None: + # Suppose that all categories/values are known + df_data_x = pd.concat([df_train_x, df_test_x], axis=0) + transformer_imputation_x = transformer_imputation_x.fit(df_data_x) + + df_train_x_transformed_corrupted = pd.DataFrame( + transformer_imputation_x.transform(df_train_x_corrupted), + columns=transformer_imputation_x.get_feature_names_out( + df_train_x_corrupted.columns + ), + index=df_train_x_corrupted.index, + ) + df_test_x_transformed_corrupted = pd.DataFrame( + transformer_imputation_x.transform(df_test_x_corrupted), + columns=transformer_imputation_x.get_feature_names_out( + df_test_x_corrupted.columns + ), + index=df_test_x_corrupted.index, + ) + else: + df_train_x_transformed_corrupted = df_train_x_corrupted + df_test_x_transformed_corrupted = df_test_x_corrupted + + start_time = time.time() + imputer = imputer.fit(df_train_x_transformed_corrupted) + duration_imputation_fit = time.time() - start_time + + start_time = time.time() + df_train_x_transformed_imputed = imputer.transform(df_train_x_transformed_corrupted) + duration_imputation_transform_train = time.time() - start_time + + start_time = time.time() + df_test_x_transformed_imputed = imputer.transform(df_test_x_transformed_corrupted) + duration_imputation_transform_test = time.time() - start_time + + if transformer_imputation_x is not None: + df_train_x_imputed = self.inverse_transform( + transformer_imputation_x, df_train_x_transformed_imputed + ) + df_test_x_imputed = self.inverse_transform( + transformer_imputation_x, df_test_x_transformed_imputed + ) + else: + df_train_x_imputed = df_train_x_transformed_imputed + df_test_x_imputed = df_test_x_transformed_imputed + + ( + dict_imp_score_mean_train, + dict_imp_scores_train, + ) = self.get_imputation_scores_by_dataframe( + df_train_x[feature_columns_], + df_train_x_imputed[feature_columns_], + df_mask_train[feature_columns_], + ) + + ( + dict_imp_score_mean_test, + dict_imp_scores_test, + ) = self.get_imputation_scores_by_dataframe( + df_test_x[feature_columns_], + df_test_x_imputed[feature_columns_], + df_mask_test[feature_columns_], + ) + + benchmark = { + "dict_imp_score_mean_train": dict_imp_score_mean_train, + "dict_imp_scores_train": dict_imp_scores_train, + "dict_imp_score_mean_test": dict_imp_score_mean_test, + "dict_imp_scores_test": dict_imp_scores_test, + "duration_imputation_fit": duration_imputation_fit, + "duration_imputation_transform_train": duration_imputation_transform_train, + "duration_imputation_transform_test": duration_imputation_transform_test, + } + + output = { + "df_train_x_imputed": df_train_x_imputed, + "df_test_x_imputed": df_test_x_imputed, + } + + return output, benchmark + + def benchmark_imputation_multiple( + self, + imputation_pipeline, + feature_columns, + df_train, + df_test, + df_mask_train, + df_mask_test, + ): + feature_columns_ = [col for col in feature_columns if col in self.imputation_columns] + df_train_x = df_train[feature_columns] + df_test_x = df_test[feature_columns] + + df_train_x_corrupted = df_train_x.copy() + df_train_x_corrupted[df_mask_train] = np.nan + + df_test_x_corrupted = df_test_x.copy() + df_test_x_corrupted[df_mask_test] = np.nan + + benchmark = None + df_train_x_imputed = df_train_x_corrupted + df_test_x_imputed = df_test_x_corrupted + if imputation_pipeline is not None: + if "transformer_x" in imputation_pipeline: + transformer_imputation_x = imputation_pipeline["transformer_x"] + else: + transformer_imputation_x = None + imputer = imputation_pipeline["imputer"] + + if transformer_imputation_x is not None: + # Suppose that all categories/values are known + df_data_x = pd.concat([df_train_x, df_test_x], axis=0) + transformer_imputation_x = transformer_imputation_x.fit(df_data_x) + + df_train_x_transformed_corrupted = pd.DataFrame( + transformer_imputation_x.transform(df_train_x_corrupted), + columns=transformer_imputation_x.get_feature_names_out( + df_train_x_corrupted.columns + ), + index=df_train_x_corrupted.index, + ) + df_test_x_transformed_corrupted = pd.DataFrame( + transformer_imputation_x.transform(df_test_x_corrupted), + columns=transformer_imputation_x.get_feature_names_out( + df_test_x_corrupted.columns + ), + index=df_test_x_corrupted.index, + ) + else: + df_train_x_transformed_corrupted = df_train_x_corrupted + df_test_x_transformed_corrupted = df_test_x_corrupted + + start_time = time.time() + imputer = imputer.fit(df_train_x_transformed_corrupted) + duration_imputation_fit = time.time() - start_time + + start_time = time.time() + df_train_x_transformed_imputed = imputer.transform(df_train_x_transformed_corrupted) + duration_imputation_transform_train = time.time() - start_time + + start_time = time.time() + df_test_x_transformed_imputed = imputer.transform(df_test_x_transformed_corrupted) + duration_imputation_transform_test = time.time() - start_time + + if transformer_imputation_x is not None: + df_train_x_imputed = self.inverse_transform( + transformer_imputation_x, df_train_x_transformed_imputed + ) + df_test_x_imputed = self.inverse_transform( + transformer_imputation_x, df_test_x_transformed_imputed + ) + else: + df_train_x_imputed = df_train_x_transformed_imputed + df_test_x_imputed = df_test_x_transformed_imputed + + ( + dict_imp_score_mean_train, + dict_imp_scores_train, + ) = self.get_imputation_scores_by_dataframe( + df_train_x[feature_columns_], + df_train_x_imputed[feature_columns_], + df_mask_train[feature_columns_], + ) + + ( + dict_imp_score_mean_test, + dict_imp_scores_test, + ) = self.get_imputation_scores_by_dataframe( + df_test_x[feature_columns_], + df_test_x_imputed[feature_columns_], + df_mask_test[feature_columns_], + ) + + benchmark = { + "dict_imp_score_mean_train": dict_imp_score_mean_train, + "dict_imp_scores_train": dict_imp_scores_train, + "dict_imp_score_mean_test": dict_imp_score_mean_test, + "dict_imp_scores_test": dict_imp_scores_test, + "duration_imputation_fit": duration_imputation_fit, + "duration_imputation_transform_train": duration_imputation_transform_train, + "duration_imputation_transform_test": duration_imputation_transform_test, + } + + output = { + "df_train_x_imputed": df_train_x_imputed, + "df_test_x_imputed": df_test_x_imputed, + } + + return output, benchmark + + def inverse_transform(self, transformer, df_transformed): + df_reversed = pd.DataFrame() + for transformer_values in transformer.transformers_: + cols_in = transformer_values[2] + cols_out = transformer.get_feature_names_out(cols_in) + df_reversed[cols_in] = transformer_values[1].inverse_transform( + df_transformed[cols_out] + ) + df_reversed.index = df_transformed.index + return df_reversed + + def benchmark_prediction( + self, + prediction_pipeline, + target_column, + feature_columns, + df_train, + df_test, + df_train_x_imputed, + df_test_x_imputed, + df_mask_train, + df_mask_test, + ): + predictor = prediction_pipeline["predictor"] + if "transformer_x" in prediction_pipeline: + transformer_prediction_x = prediction_pipeline["transformer_x"] + else: + transformer_prediction_x = None + if "transformer_y" in prediction_pipeline: + transformer_prediction_y = prediction_pipeline["transformer_y"] + else: + transformer_prediction_y = None + if "handle_nan" in prediction_pipeline: + handle_nan = prediction_pipeline["handle_nan"] + else: + handle_nan = False + if "add_nan_indicator" in prediction_pipeline: + add_nan_indicator = prediction_pipeline["add_nan_indicator"] + else: + add_nan_indicator = True + + # df_train_x = df_train[feature_columns] + df_test_x = df_test[feature_columns] + + df_train_y = df_train[[target_column]] + df_test_y = df_test[[target_column]] + + if ( + df_train_x_imputed.isna().sum().sum() > 0 or df_test_x_imputed.isna().sum().sum() > 0 + ) and not handle_nan: + return None + + if transformer_prediction_x is not None and transformer_prediction_y is not None: + # Suppose that all categories/values are known + df_data_x_imputed = pd.concat([df_train_x_imputed, df_test_x_imputed], axis=0) + df_data_y = pd.concat([df_train_y, df_test_y], axis=0) + transformer_prediction_x = transformer_prediction_x.fit(df_data_x_imputed) + + df_train_x_transformed_imputed = transformer_prediction_x.transform(df_train_x_imputed) + + # Evaluate prediction performance on imputed test set + df_test_x_transformed_imputed = transformer_prediction_x.transform(df_test_x_imputed) + + # Evaluate prediction performance on reference test set + df_test_x_transformed_notnan = transformer_prediction_x.transform(df_test_x) + + transformer_prediction_y = transformer_prediction_y.fit(df_data_y) + + df_train_y_transformed = transformer_prediction_y.transform(df_train_y) + + else: + df_train_x_transformed_imputed = df_train_x_imputed + df_train_y_transformed = df_train_y + df_test_x_transformed_imputed = df_test_x_imputed + df_test_x_transformed_notnan = df_test_x + + # add indicator for missing values into x + if df_mask_train is not None and df_mask_test is not None and add_nan_indicator: + df_train_x_input = np.concatenate( + [df_train_x_transformed_imputed, df_mask_train.astype(int).values], axis=1 + ) + df_test_x_input_imputed = np.concatenate( + [df_test_x_transformed_imputed, df_mask_test.astype(int).values], axis=1 + ) + df_mask_test_ = np.zeros(df_mask_test.shape) + df_test_x_input_notnan = np.concatenate( + [df_test_x_transformed_notnan, df_mask_test_], axis=1 + ) + else: + df_train_x_input = df_train_x_transformed_imputed + df_test_x_input_imputed = df_test_x_transformed_imputed + df_test_x_input_notnan = df_test_x_transformed_notnan + + # predictor fit + start_time = time.time() + predictor = predictor.fit( + df_train_x_input, + np.squeeze(df_train_y_transformed), + ) + duration_prediction_fit = time.time() - start_time + + if transformer_prediction_y is not None: + # predictor predict for test without nan + df_test_y_transformed_notnan_predicted = predictor.predict(df_test_x_input_notnan) + df_test_y_transformed_notnan_predicted = pd.DataFrame( + df_test_y_transformed_notnan_predicted, + columns=transformer_prediction_y.get_feature_names_out([target_column]), + index=df_test_y.index, + ) + # predictor predict for test with nan + start_time = time.time() + df_test_y_transformed_imputed_predicted = predictor.predict(df_test_x_input_imputed) + duration_prediction_transform = time.time() - start_time + + df_test_y_transformed_imputed_predicted = pd.DataFrame( + df_test_y_transformed_imputed_predicted, + columns=transformer_prediction_y.get_feature_names_out([target_column]), + index=df_test_y.index, + ) + + df_test_y_reversed_notnan_predicted = self.inverse_transform( + transformer_prediction_y, df_test_y_transformed_notnan_predicted + ) + df_test_y_reversed_imputed_predicted = self.inverse_transform( + transformer_prediction_y, df_test_y_transformed_imputed_predicted + ) + else: + # predictor predict for test without nan + df_test_y_reversed_notnan_predicted = predictor.predict(df_test_x_input_notnan) + df_test_y_reversed_notnan_predicted = pd.DataFrame( + df_test_y_reversed_notnan_predicted, + columns=[target_column], + index=df_test_y.index, + ) + + # predictor predict for test with nan + start_time = time.time() + df_test_y_reversed_imputed_predicted = predictor.predict(df_test_x_input_imputed) + duration_prediction_transform = time.time() - start_time + + df_test_y_reversed_imputed_predicted = pd.DataFrame( + df_test_y_reversed_imputed_predicted, + columns=[target_column], + index=df_test_y.index, + ) + + ( + dict_pred_score_mean_test_notnan, + dict_pred_scores_test_notnan, + ) = self.get_prediction_scores_by_column( + df_test_y, df_test_y_reversed_notnan_predicted, key="notnan" + ) + + ( + dict_pred_score_mean_test_nan, + dict_pred_scores_test_nan, + ) = self.get_prediction_scores_by_column( + df_test_y, df_test_y_reversed_imputed_predicted, key="nan" + ) + + output = { + "dict_pred_score_mean_test_nan": dict_pred_score_mean_test_nan, + "dict_pred_scores_test_nan": dict_pred_scores_test_nan, + "dict_pred_score_mean_test_notnan": dict_pred_score_mean_test_notnan, + "dict_pred_scores_test_notnan": dict_pred_scores_test_notnan, + "duration_prediction_fit": duration_prediction_fit, + "duration_prediction_transform": duration_prediction_transform, + } + + return output + + def get_row_benchmark( + self, + df_train, + df_test, + idx_fold, + target_column, + hole_generator, + idx_mask, + imputation_pipeline, + prediction_pipeline, + benchmark_imputation, + benchmark_prediction, + ): + + if target_column in self.columns_numerical: + prediction_task = "regression" + elif target_column in self.columns_categorical: + prediction_task = "classification" + else: + prediction_task = "unknown" + + predictor = prediction_pipeline["predictor"] + if "transformer_x" in prediction_pipeline: + transformer_prediction_x = prediction_pipeline["transformer_x"] + else: + transformer_prediction_x = None + if "transformer_y" in prediction_pipeline: + transformer_prediction_y = prediction_pipeline["transformer_y"] + else: + transformer_prediction_y = None + if "handle_nan" in prediction_pipeline: + handle_nan = prediction_pipeline["handle_nan"] + else: + handle_nan = False + if "add_nan_indicator" in prediction_pipeline: + add_nan_indicator = prediction_pipeline["add_nan_indicator"] + else: + add_nan_indicator = True + if "add_nan_indicator" in prediction_pipeline: + add_nan_indicator = prediction_pipeline["add_nan_indicator"] + else: + add_nan_indicator = True + if transformer_prediction_x is not None: + tran_pre_name_x = "+".join( + set([tf[1].__class__.__name__ for tf in transformer_prediction_x.transformers]) + ) + else: + tran_pre_name_x = "None" + if transformer_prediction_y is not None: + tran_pre_name_y = "+".join( + set([tf[1].__class__.__name__ for tf in transformer_prediction_y.transformers]) + ) + else: + tran_pre_name_y = "None" + + if hole_generator is not None: + if imputation_pipeline is not None: + if "transformer_x" in imputation_pipeline: + transformer_imputation_x = imputation_pipeline["transformer_x"] + else: + transformer_imputation_x = None + imputer = imputation_pipeline["imputer"] + + if transformer_imputation_x is not None: + tran_imp_name = "+".join( + set( + [ + tf[1].__class__.__name__ + for tf in transformer_imputation_x.transformers_ + ] + ) + ) + else: + tran_imp_name = "None" + imputer_name = imputer.__class__.__name__ + else: + tran_imp_name = "None" + imputer_name = "None" + + hole_generator_name = hole_generator.__class__.__name__ + ratio_masked = hole_generator.ratio_masked + else: + hole_generator_name = "None" + ratio_masked = 0 + tran_imp_name = "None" + imputer_name = "None" + + row_benchmark = { + "n_fold": idx_fold, + "size_train_set": len(df_train), + "size_test_set": len(df_test), + "n_columns": len(self.columns), + "n_mask": idx_mask, + "hole_generator": hole_generator_name, + "ratio_masked": ratio_masked, + "transformer_imputation": tran_imp_name, + "imputer": imputer_name, + "target_column": target_column, + "prediction_task": prediction_task, + "transformer_prediction_x": tran_pre_name_x, + "transformer_prediction_y": tran_pre_name_y, + "predictor": predictor.__class__.__name__, + "handle_nan": handle_nan, + "add_nan_indicator": add_nan_indicator, + } + + if benchmark_imputation is not None: + dict_imp_score_mean_train = benchmark_imputation["dict_imp_score_mean_train"] + dict_imp_scores_train = benchmark_imputation["dict_imp_scores_train"] + dict_imp_score_mean_test = benchmark_imputation["dict_imp_score_mean_test"] + dict_imp_scores_test = benchmark_imputation["dict_imp_scores_test"] + + dict_imp_score_mean_train_ = dict( + (f"{k}_train_set", v) for k, v in dict_imp_score_mean_train.items() + ) + dict_imp_score_mean_test_ = dict( + (f"{k}_test_set", v) for k, v in dict_imp_score_mean_test.items() + ) + + row_benchmark = {**row_benchmark, **dict_imp_score_mean_train_} + row_benchmark = {**row_benchmark, **dict_imp_score_mean_test_} + row_benchmark["imputation_scores_trainset"] = dict_imp_scores_train + row_benchmark["imputation_scores_testset"] = dict_imp_scores_test + row_benchmark["duration_imputation_fit"] = benchmark_imputation[ + "duration_imputation_fit" + ] + row_benchmark["duration_imputation_transform_train"] = benchmark_imputation[ + "duration_imputation_transform_train" + ] + row_benchmark["duration_imputation_transform_test"] = benchmark_imputation[ + "duration_imputation_transform_test" + ] + + if benchmark_prediction is not None: + dict_pred_score_mean_test_nan = benchmark_prediction["dict_pred_score_mean_test_nan"] + dict_pred_scores_test_nan = benchmark_prediction["dict_pred_scores_test_nan"] + dict_pred_score_mean_test_notnan = benchmark_prediction[ + "dict_pred_score_mean_test_notnan" + ] + dict_pred_scores_test_notnan = benchmark_prediction["dict_pred_scores_test_notnan"] + row_benchmark = { + **row_benchmark, + **dict_pred_score_mean_test_nan, + **dict_pred_score_mean_test_notnan, + } + row_benchmark["prediction_scores_testset_nan"] = dict_pred_scores_test_nan + row_benchmark["prediction_scores_testset_notnan"] = dict_pred_scores_test_notnan + row_benchmark["duration_prediction_fit"] = benchmark_prediction[ + "duration_prediction_fit" + ] + row_benchmark["duration_prediction_transform"] = benchmark_prediction[ + "duration_prediction_transform" + ] + + # print({ + # "n_fold": idx_fold, + # "target_column": target_column, + # "hole_generator": hole_generator_name, + # "ratio_masked": ratio_masked, + # "n_mask": idx_mask, + # "transformer_imputation": tran_imp_name, + # "imputer": imputer_name, + # "transformer_prediction": tran_pre_name, + # "predictor": predictor.__class__.__name__, + # }) + + return row_benchmark + + def get_imputation_scores_by_dataframe(self, df_true, df_imputed, df_mask): + dict_score_mean = {} + dict_scores = {} + + columns_nan = df_mask.columns[(df_mask == True).any()].to_list() + for metric in self.imputation_metrics: + func_metric = _imputation_metrics.get_metric(metric) + score_by_col = func_metric( + df_true[columns_nan], df_imputed[columns_nan], df_mask[columns_nan] + ) + dict_scores[f"imputation_score_{metric}"] = score_by_col.to_dict() + dict_score_mean[f"imputation_score_{metric}"] = score_by_col.mean() + return dict_score_mean, dict_scores + + def get_prediction_scores_by_column(self, df_true, df_imputed, key=""): + dict_score_mean = {} + dict_scores = {} + + df_mask = df_true.notnull() + for metric in self.prediction_metrics: + func_metric = _imputation_metrics.get_metric(metric) + try: + score_by_col = func_metric(df_true, df_imputed, df_mask) + except Exception: + score_by_col = pd.Series( + [np.nan for col in df_true.columns], index=df_true.columns + ) + + dict_scores[f"prediction_score_{key}_{metric}"] = score_by_col.to_dict() + dict_score_mean[f"prediction_score_{key}_{metric}"] = score_by_col.mean() + return dict_score_mean, dict_scores + + +def highlight_best(x, color="green"): + if re.search("|".join(["f1_score", "roc_auc_score"]), "_".join(x.name)): + return [f"background: {color}" if v == x.max() else "" for v in x] + else: + return [f"background: {color}" if v == x.min() else "" for v in x] + + +def get_benchmark_aggregate( + df, cols_groupby=["imputer", "predictor"], agg_func=pd.DataFrame.mean, keep_values=False +): + metrics = [col for col in df.columns if "_score_" in col] + durations = [col for col in df.columns if "duration_" in col] + if cols_groupby is None: + cols_groupby = [col for col in df.columns if col not in metrics and col not in durations] + df_groupby = df.groupby(cols_groupby)[metrics + durations].apply(agg_func) + + if keep_values: + for metric in metrics: + df_groupby[f"{metric}_values"] = df.groupby(cols_groupby)[metric].apply(list) + for duration in durations: + df_groupby[f"{duration}_values"] = df.groupby(cols_groupby)[duration].apply(list) + cols_imputation = [col for col in df_groupby.columns if "imputation_score_" in col] + cols_prediction = [col for col in df_groupby.columns if "prediction_score_" in col] + cols_train_set = [col for col in df_groupby.columns if "_train_set" in col] + cols_test_set = [col for col in df_groupby.columns if "_test_set" in col] + + cols_duration_imputation = [col for col in df_groupby.columns if "_imputation_" in col] + cols_duration_prediction = [col for col in df_groupby.columns if "_prediction_" in col] + + cols_multi_index = [] + for col in df_groupby.columns: + if col in cols_imputation and col in cols_train_set: + cols_multi_index.append( + ( + "imputation_score", + "train_set", + col.replace("imputation_score_", "").replace("_train_set", ""), + ) + ) + if col in cols_imputation and col in cols_test_set: + cols_multi_index.append( + ( + "imputation_score", + "test_set", + col.replace("imputation_score_", "").replace("_test_set", ""), + ) + ) + if col in cols_prediction: + if "notnan" in col: + cols_multi_index.append( + ( + "prediction_score", + "test_set_not_nan", + col.replace("prediction_score_notnan_", ""), + ) + ) + else: + cols_multi_index.append( + ( + "prediction_score", + "test_set_with_nan", + col.replace("prediction_score_nan_", ""), + ) + ) + if col in cols_duration_imputation: + cols_multi_index.append( + ( + "duration", + "imputation", + col.replace("duration_imputation_", ""), + ) + ) + if col in cols_duration_prediction: + cols_multi_index.append( + ( + "duration", + "prediction", + col.replace("duration_prediction_", ""), + ) + ) + + df_groupby.columns = pd.MultiIndex.from_tuples(cols_multi_index) + return df_groupby + + +# def visualize_mlflow(df, exp_name): +# cols_mean_on = ["n_fold", "n_mask"] +# cols_full_scores = [col for col in df.columns if "_scores" in col] +# metrics = [col for col in df.columns if "_score_" in col] +# cols_groupby = [ +# col for col in df.columns if col not in metrics + cols_mean_on + cols_full_scores +# ] +# df_groupby = df.groupby(cols_groupby)[metrics].mean() + +# experiment_id = mlflow.create_experiment(name=exp_name) +# num_index = np.prod([len(df[col].unique()) for col in cols_mean_on]) +# for idx in df_groupby.index: +# dict_settings = dict(zip(df_groupby.index.names, idx)) +# with mlflow.start_run( +# experiment_id=experiment_id, run_name=dict_settings["target_column"] +# ) as run: +# query = " and ".join([f"{k} == {repr(v)}" for k, v in dict_settings.items()]) + +# for col in cols_mean_on: +# dict_settings[col] = len(df[col].unique()) +# dict_settings[f"{col}_values"] = df[col].unique() +# dict_scores = df_groupby.loc[idx][metrics].to_dict() + +# mlflow.log_params(dict_settings) +# mlflow.log_metrics(dict_scores) + +# df_query = df.query(query) +# for col_full_scores in cols_full_scores: +# if df_query[col_full_scores].notna().all(): +# dict_full_scores = df_query[col_full_scores].values +# list_scores = [] +# list_indices = [] +# num_index = 0 +# for dict_full_score_metric in dict_full_scores: +# df_full_score_metric = pd.DataFrame( +# list(dict_full_score_metric.values()), +# index=list(dict_full_score_metric.keys()), +# ).T +# num_index = df_full_score_metric.shape[0] +# list_scores.append(df_full_score_metric) + +# list_indices = [df_query[cols_mean_on] for i in range(num_index)] +# df_scores = pd.concat(list_scores) +# df_indices = pd.concat(list_indices) +# df_indices.index = df_scores.index + +# df_scores = pd.concat([df_scores, df_indices], axis=1) +# df_scores.index.name = "columns" +# df_scores = df_scores.set_index(cols_mean_on, append=True) + +# file_path_html = Path(f"{run.info.artifact_uri[7:]}/{col_full_scores}.html") +# file_path_html.parent.mkdir(parents=True, exist_ok=True) +# df_scores.to_html(file_path_html) +# mlflow.log_artifact(file_path_html) + + +def visualize_plotly(df, selected_columns): + columns_numerical = df.select_dtypes(include=np.number).columns.tolist() + columns_categorical = [col for col in df.columns.to_list() if col not in columns_numerical] + + df = df[selected_columns] + df = df.dropna() + + dimensions = [] + for col in selected_columns: + if col in columns_categorical: + dfg = pd.DataFrame({col: df[col].unique()}) + dfg[f"{col}_dummy"] = dfg.index + df = pd.merge(df, dfg, on=col, how="left") + + for col in selected_columns: + if col in columns_categorical: + dfg = pd.DataFrame({col: df[col].unique()}) + dfg[f"{col}_dummy"] = dfg.index + dimensions.append( + dict( + range=[0, df[f"{col}_dummy"].max()], + tickvals=dfg[f"{col}_dummy"], + ticktext=dfg[f"{col}"], + label=col, + values=df[f"{col}_dummy"], + ), + ) + else: + dimensions.append( + dict( + range=[df[f"{col}"].min(), df[f"{col}"].max()], label=col, values=df[f"{col}"] + ), + ) + fig = go.Figure(data=go.Parcoords(dimensions=dimensions)) + + return fig + + +def get_confidence_interval(x, confidence_level=0.95): + # https://www.statology.org/confidence-intervals-python/ + interval = scipy.stats.norm.interval( + confidence=confidence_level, loc=np.mean(x), scale=scipy.stats.sem(x) + ) + width = interval[1] - interval[0] + width_plus = interval[1] - np.mean(x) + width_minus = np.mean(x) - interval[0] + return [interval[0], interval[1], width, width_plus, width_minus] + + +def plot_bar_y_1D( + df_agg, + col_displayed=("prediction_score", "test_set", "wmape"), + cols_grouped=["hole_generator", "imputer", "predictor"], + add_annotation=True, + add_confidence_interval=False, + confidence_level=0.95, + title="", +): + df_agg_plot = df_agg.reset_index() + col_legend = cols_grouped[-1] + cols_x = [col for col in cols_grouped if col != col_legend] + + fig = go.Figure() + for value in df_agg_plot[col_legend].unique(): + df_agg_plot_ = df_agg_plot[df_agg_plot[col_legend] == value] + + error_y = None + if add_confidence_interval: + value_ = list(col_displayed) + value_[2] = value_[2] + "_values" + error_y = np.array( + df_agg_plot_.loc[:, tuple(value_)] + .apply(lambda x: get_confidence_interval(x, confidence_level)) + .to_list() + ) + + # error_y_width = dict(type="data", array=error_y[:, 3] / 2) + error_y_plus = error_y[:, 3] + array_y_minus = error_y[:, 4] + + # error_y = error_y_width + error_y = dict( + type="data", symmetric=False, array=error_y_plus, arrayminus=array_y_minus + ) + + text = None + if add_annotation: + text = df_agg_plot_.loc[:, col_displayed] + + fig.add_trace( + go.Bar( + x=np.squeeze([df_agg_plot_[col].astype(str).values for col in cols_x]), + y=df_agg_plot_.loc[:, col_displayed], + showlegend=True, + name=str(value), + text=text, + error_y=error_y, + ) + ) + metric_name = col_displayed[2] + if add_annotation: + fig.update_traces(texttemplate="%{text:.2}", textposition="outside") + fig.update_layout(barmode="group") + title_ = f'{metric_name} as a function of {"+".join(cols_grouped)}' + if title != "": + title_ = f"{title}, {title_}" + fig.update_layout(title=title_) + fig.update_xaxes(title="+".join(cols_grouped[:-1])) + fig.update_layout(legend_title_text=str(cols_grouped[-1])) + + return fig + + +def plot_bar_y_nD( + df_agg, + cols_displayed=[ + ("imputation_score", "test_set", "wmape"), + ("prediction_score", "test_set", "wmape"), + ], + cols_grouped=["hole_generator", "imputer", "predictor"], + add_annotation=True, + add_confidence_interval=False, + confidence_level=0.95, + title="", +): + col_legend_idx = [] + for i in range(len(cols_displayed) - 1): + for j in range(len(cols_displayed[i])): + if cols_displayed[i][j] != cols_displayed[i + 1][j]: + col_legend_idx.append(j) + + # fig = go.Figure() + fig = make_subplots(specs=[[{"secondary_y": True}]]) + for idx, value in enumerate(cols_displayed): + name = "_".join([value[i] for i in set(col_legend_idx)]) + if "prediction" in name: + secondary_y = False + else: + secondary_y = True + offsetgroup = idx + + error_y = None + if add_confidence_interval: + value_ = list(value) + value_[2] = value[2] + "_values" + + error_y = np.array( + df_agg.loc[:, tuple(value_)] + .apply(lambda x: get_confidence_interval(x, confidence_level)) + .to_list() + ) + # error_y_width = dict(type="data", array=error_y[:, 2] / 2) + error_y_plus = error_y[:, 3] + array_y_minus = error_y[:, 4] + + # error_y = error_y_width + error_y = dict( + type="data", symmetric=False, array=error_y_plus, arrayminus=array_y_minus + ) + + text = None + if add_annotation: + text = df_agg.loc[:, value] + + fig.add_trace( + go.Bar( + name=name, + x=np.array(df_agg.index.to_list()).transpose(), + y=df_agg.loc[:, value], + text=text, + offsetgroup=offsetgroup, + error_y=error_y, + ), + secondary_y=secondary_y, + ) + + metric_names = set([col[2] for col in cols_displayed]) + + if add_annotation: + fig.update_traces(texttemplate="%{text:.2}", textposition="outside") + fig.update_layout(barmode="group") + + col_y_inter = set(cols_displayed[0]) + for s in cols_displayed[1:]: + col_y_inter.intersection_update(s[:2]) + if len(col_y_inter) != 0: + title_ = f'{" and ".join(metric_names)} as a function of {"+".join(cols_grouped)}' + title_ += f'for {"+".join(list(col_y_inter))}' + else: + title_ = f'{" and ".join(metric_names)} as a function of {"+".join(cols_grouped)}' + if title != "": + title_ = f"{title}, {title_}" + fig.update_layout(title=title_) + type_names = "_".join(set([col[0] for col in cols_displayed])) + if "prediction_score" in type_names: + fig.update_yaxes(title_text="prediction_score", secondary_y=False) + fig.update_yaxes(title_text="imputation_score", secondary_y=True) + fig.update_xaxes(title="+".join(cols_grouped)) + fig.update_layout(legend_title_text="Options") + + return fig + + +def plot_bar( + df, + col_displayed=("prediction_score", "test_set", "wmape"), + cols_displayed=None, + cols_grouped=["hole_generator", "imputer", "predictor"], + add_annotation=True, + add_confidence_interval=False, + confidence_level=0.95, + title="", + agg_func=pd.DataFrame.mean, + yaxes_type="-", +): + df_agg = get_benchmark_aggregate( + df, cols_groupby=cols_grouped, agg_func=agg_func, keep_values=True + ) + + if cols_displayed is None: + fig = plot_bar_y_1D( + df_agg, + col_displayed, + cols_grouped, + add_annotation, + add_confidence_interval, + confidence_level, + title=title, + ) + else: + fig = plot_bar_y_nD( + df_agg, + cols_displayed, + cols_grouped, + add_annotation, + add_confidence_interval, + confidence_level, + title=title, + ) + fig.update_yaxes(type=yaxes_type) + fig.update_layout(hovermode="x") + + return fig + + +def plot_scatter( + df, + cond={}, + col_x="imputation_score_mae_test_set", + col_y="prediction_score_nan_mae", + col_legend="ratio_masked", + add_trend_line=True, + model=linear_model.LinearRegression(), +): + + df_plot = df.copy() + for k, v in cond.items(): + df_plot = df_plot[df_plot[k] == v] + + df_plot = df_plot.dropna() + + fig = go.Figure() + for value in df_plot[col_legend].unique(): + df_plot_ = df_plot[df_plot[col_legend] == value] + fig.add_trace( + go.Scatter( + x=df_plot_[col_x], + y=df_plot_[col_y], + name=str(value), + mode="markers", + ) + ) + + if add_trend_line: + model.fit(df_plot[[col_x]], df_plot[col_y]) + df_plot[f"{col_y}_predict"] = model.predict(df_plot[[col_x]]) + fig.add_trace( + go.Scatter( + x=df_plot[col_x], + y=df_plot[f"{col_y}_predict"], + name="trend", + mode="lines", + marker=dict(color="black"), + ) + ) + + fig.update_layout(legend_title=col_legend) + fig.update_xaxes(title=col_x) + fig.update_yaxes(title=col_y) + title = f"{col_y} as a function of {col_x}" + if len(cond) != 0: + title += "
for " + for k, v in cond.items(): + title += f"{k}={v}, " + fig.update_layout(title=title[:-2]) + + return fig + + +def get_relative_score( + x, df, col, method="gain", ref_imputer="None", is_ref_hole_generator_none=False +): + # https://en.wikipedia.org/wiki/Relative_change + x_row = x[col] + if is_ref_hole_generator_none: + x_ref = df[ + (df["dataset"] == x["dataset"]) + & (df["n_fold"] == x["n_fold"]) + & (df["hole_generator"] == "None") + & (df["predictor"] == x["predictor"]) + & (df["imputer"] == "None") + ][col] + else: + if x["hole_generator"] == "None": + x_ref = df[ + (df["dataset"] == x["dataset"]) + & (df["n_fold"] == x["n_fold"]) + & (df["hole_generator"] == "None") + & (df["ratio_masked"] == x["ratio_masked"]) + & (df["predictor"] == x["predictor"]) + & (df["imputer"] == "None") + ][col] + else: + x_ref = df[ + (df["dataset"] == x["dataset"]) + & (df["n_fold"] == x["n_fold"]) + & (df["hole_generator"] == x["hole_generator"]) + & (df["ratio_masked"] == x["ratio_masked"]) + & (df["n_mask"] == x["n_mask"]) + & (df["predictor"] == x["predictor"]) + & (df["imputer"] == ref_imputer) + ][col] + + if method == "relative_percentage_gain": + x_out = ((x_ref - x_row)) / x_ref + elif method == "gain": + x_out = x_ref - x_row + else: + x_out = x_row - x_ref + return x_out.values + + +def statistic_test( + df, + col_evaluated, + cols_grouped=[ + "dataset", + "n_fold", + "hole_generator", + "ratio_masked", + "n_mask", + "predictor", + "imputer", + ], + cols_displayed=["ratio_masked", "predictor"], + func=stats.friedmanchisquare, +): + df_values = df.groupby(cols_grouped)[col_evaluated].aggregate("first").unstack() + cols_displayed_ = cols_displayed + values = df_values.copy() + + def get_value(values, df_values, cols_displayed): + col = cols_displayed[0] + if len(cols_displayed) > 1: + cols_displayed.remove(cols_displayed[0]) + list_df = [] + for v in df_values.index.get_level_values(col).unique(): + df_out = get_value(df_values.xs(v, level=col), df_values, cols_displayed) + df_out[col] = v + list_df.append(df_out) + + df_out = pd.concat(list_df) + first_col = df_out.pop(col) + df_out.insert(0, col, first_col) + return df_out + else: + list_out = [] + for v in df_values.index.get_level_values(col).unique(): + values_ = values.xs(v, level=col).values.T + res = func(*values_) + list_out.append( + { + col: v, + "statistic": res.statistic, + "pvalue": res.pvalue, + "set_size": np.shape(values_), + } + ) + df_out = pd.DataFrame(list_out) + return df_out + + return get_value(values, df_values, cols_displayed_) + + +def plot_critical_difference_diagram( + df, col_model, col_rank, col_value, title="", color_palette=None, fig_size=(7, 2) +): + df_avg_rank = df.groupby(col_model)[col_rank].mean() + df_values = df.groupby(col_model)[col_value].apply(list) + model_names = df_avg_rank.index + + df_posthoc_conover_friedman = sp.posthoc_conover_friedman(np.array(list(df_values.values)).T) + + df_posthoc_conover_friedman.index = model_names + df_posthoc_conover_friedman.columns = model_names + + if color_palette is None: + color_palette = dict( + [(key, value) for key, value in zip(model_names, np.random.rand(len(model_names), 3))] + ) + figure = plt.figure(figsize=fig_size) + plt.title(title) + _ = sp.critical_difference_diagram( + df_avg_rank, df_posthoc_conover_friedman, color_palette=color_palette + ) + + return figure diff --git a/qolmat/benchmark/metrics.py b/qolmat/benchmark/metrics.py index 1dd4e0a0..c0b0048d 100644 --- a/qolmat/benchmark/metrics.py +++ b/qolmat/benchmark/metrics.py @@ -18,6 +18,56 @@ ########################### +def _get_numerical_features(df1: pd.DataFrame) -> List[str]: + """Get numerical features from dataframe + + Parameters + ---------- + df1 : pd.DataFrame + + Returns + ------- + List[str] + List of numerical features + + Raises + ------ + Exception + No numerical feature is found + """ + cols_numerical = df1.select_dtypes(include=np.number).columns.tolist() + if len(cols_numerical) == 0: + raise Exception("No numerical feature is found.") + else: + return cols_numerical + + +def _get_categorical_features(df1: pd.DataFrame) -> List[str]: + """Get categorical features from dataframe + + Parameters + ---------- + df1 : pd.DataFrame + + Returns + ------- + List[str] + List of categorical features + + Raises + ------ + Exception + No categorical feature is found + """ + + cols_numerical = df1.select_dtypes(include=np.number).columns.tolist() + cols_categorical = [col for col in df1.columns.to_list() if col not in cols_numerical] + if len(cols_categorical) == 0: + raise Exception("No categorical feature is found.") + else: + return cols_categorical + + def columnwise_metric( df1: pd.DataFrame, df2: pd.DataFrame, df_mask: pd.DataFrame, metric: Callable, **kwargs ) -> pd.Series: @@ -66,7 +116,10 @@ def mean_squared_error(df1: pd.DataFrame, df2: pd.DataFrame, df_mask: pd.DataFra ------- pd.Series """ - return columnwise_metric(df1, df2, df_mask, skm.mean_squared_error) + cols_numerical = _get_numerical_features(df1) + return columnwise_metric( + df1[cols_numerical], df2[cols_numerical], df_mask[cols_numerical], skm.mean_squared_error + ) def root_mean_squared_error( @@ -87,7 +140,14 @@ def root_mean_squared_error( ------- pd.Series """ - return columnwise_metric(df1, df2, df_mask, skm.mean_squared_error, squared=False) + cols_numerical = _get_numerical_features(df1) + return columnwise_metric( + df1[cols_numerical], + df2[cols_numerical], + df_mask[cols_numerical], + skm.mean_squared_error, + squared=False, + ) def mean_absolute_error(df1: pd.DataFrame, df2: pd.DataFrame, df_mask: pd.DataFrame) -> pd.Series: @@ -106,7 +166,10 @@ def mean_absolute_error(df1: pd.DataFrame, df2: pd.DataFrame, df_mask: pd.DataFr ------- pd.Series """ - return columnwise_metric(df1, df2, df_mask, skm.mean_absolute_error) + cols_numerical = _get_numerical_features(df1) + return columnwise_metric( + df1[cols_numerical], df2[cols_numerical], df_mask[cols_numerical], skm.mean_absolute_error + ) def mean_absolute_percentage_error( @@ -127,7 +190,13 @@ def mean_absolute_percentage_error( ------- pd.Series """ - return columnwise_metric(df1, df2, df_mask, skm.mean_absolute_percentage_error) + cols_numerical = _get_numerical_features(df1) + return columnwise_metric( + df1[cols_numerical], + df2[cols_numerical], + df_mask[cols_numerical], + skm.mean_absolute_percentage_error, + ) def _weighted_mean_absolute_percentage_error_1D(values1: pd.Series, values2: pd.Series) -> float: @@ -167,7 +236,13 @@ def weighted_mean_absolute_percentage_error( ------- pd.Series """ - return columnwise_metric(df1, df2, df_mask, _weighted_mean_absolute_percentage_error_1D) + cols_numerical = _get_numerical_features(df1) + return columnwise_metric( + df1[cols_numerical], + df2[cols_numerical], + df_mask[cols_numerical], + _weighted_mean_absolute_percentage_error_1D, + ) def dist_wasserstein( @@ -191,7 +266,13 @@ def dist_wasserstein( wasserstein distances """ if method == "columnwise": - return columnwise_metric(df1, df2, df_mask, scipy.stats.wasserstein_distance) + cols_numerical = _get_numerical_features(df1) + return columnwise_metric( + df1[cols_numerical], + df2[cols_numerical], + df_mask[cols_numerical], + scipy.stats.wasserstein_distance, + ) else: raise AssertionError( f"The parameter of the function wasserstein_distance should be one of" @@ -199,56 +280,6 @@ def dist_wasserstein( ) -def _get_numerical_features(df1: pd.DataFrame) -> List[str]: - """Get numerical features from dataframe - - Parameters - ---------- - df1 : pd.DataFrame - - Returns - ------- - List[str] - List of numerical features - - Raises - ------ - Exception - No numerical feature is found - """ - cols_numerical = df1.select_dtypes(include=np.number).columns.tolist() - if len(cols_numerical) == 0: - raise Exception("No numerical feature is found.") - else: - return cols_numerical - - -def _get_categorical_features(df1: pd.DataFrame) -> List[str]: - """Get categorical features from dataframe - - Parameters - ---------- - df1 : pd.DataFrame - - Returns - ------- - List[str] - List of categorical features - - Raises - ------ - Exception - No categorical feature is found - """ - - cols_numerical = df1.select_dtypes(include=np.number).columns.tolist() - cols_categorical = [col for col in df1.columns.to_list() if col not in cols_numerical] - if len(cols_categorical) == 0: - raise Exception("No categorical feature is found.") - else: - return cols_categorical - - def kolmogorov_smirnov_test_1D(df1: pd.Series, df2: pd.Series) -> float: """Compute KS test statistic of the two-sample Kolmogorov-Smirnov test for goodness of fit. See more in https://docs.scipy.org/doc/scipy/reference/generated/scipy.stats.ks_2samp.html. @@ -572,6 +603,60 @@ def mean_diff_corr_matrix_categorical_vs_numerical_features( return pd.Series(diff_corr, index=cols_categorical) +def f1_score(df1: pd.DataFrame, df2: pd.DataFrame, df_mask: pd.DataFrame) -> pd.Series: + """ + + Parameters + ---------- + df1 : pd.DataFrame + true dataframe + df2 : pd.DataFrame + predicted dataframe + df_mask : pd.DataFrame + Elements of the dataframes to compute on + + Returns + ------- + pd.Series + the F1 score + """ + cols_categorical = _get_categorical_features(df1) + return columnwise_metric( + df1[cols_categorical], + df2[cols_categorical], + df_mask[cols_categorical], + skm.f1_score, + average="weighted", + ) + + +def roc_auc_score(df1: pd.DataFrame, df2: pd.DataFrame, df_mask: pd.DataFrame) -> pd.Series: + """ + + Parameters + ---------- + df1 : pd.DataFrame + true dataframe + df2 : pd.DataFrame + predicted dataframe + df_mask : pd.DataFrame + Elements of the dataframes to compute on + + Returns + ------- + pd.Series + Area Under the Receiver Operating Characteristic Curve (ROC AUC) + """ + cols_categorical = _get_categorical_features(df1) + return columnwise_metric( + df1[cols_categorical], + df2[cols_categorical], + df_mask[cols_categorical], + skm.roc_auc_score, + average="weighted", + ) + + ########################### # Row-wise metrics # ########################### @@ -992,8 +1077,13 @@ def kl_divergence( min_n_rows=min_n_rows, ) elif method == "random_forest": + cols_numerical = _get_numerical_features(df1) return pattern_based_weighted_mean_metric( - df1, df2, df_mask, kl_divergence_forest, min_n_rows=min_n_rows + df1[cols_numerical], + df2[cols_numerical], + df_mask[cols_numerical], + kl_divergence_forest, + min_n_rows=min_n_rows, ) else: raise AssertionError( @@ -1021,8 +1111,17 @@ def distance_anticorr(df1: pd.DataFrame, df2: pd.DataFrame, df_mask: pd.DataFram float Distance correlation score """ - df1 = df1.loc[df_mask.any(axis=1)] - df2 = df2.loc[df_mask.any(axis=1)] + cols_numerical = _get_numerical_features(df1) + df1 = df1[cols_numerical] + df2 = df2[cols_numerical] + + df1 = df1[df_mask.any(axis=1)] + df2 = df2[df_mask.any(axis=1)] + + if len(df1) > 30000: + df1 = df1.sample(20000) + df2 = df2.sample(20000) + return (1 - dcor.distance_correlation(df1.values, df2.values)) / 2 @@ -1088,6 +1187,7 @@ def get_metric(name: str) -> Callable: "KL_gaussian": partial(kl_divergence, method="gaussian"), "KL_forest": partial(kl_divergence, method="random_forest"), "ks_test": kolmogorov_smirnov_test, + "total_variance_distance": total_variance_distance, "correlation_diff": mean_difference_correlation_matrix_numerical_features, "energy": sum_energy_distances, "frechet": frechet_distance, @@ -1095,5 +1195,7 @@ def get_metric(name: str) -> Callable: pattern_based_weighted_mean_metric, metric=distance_anticorr, ), + "f1_score": f1_score, + "roc_auc_score": roc_auc_score, } return dict_metrics[name] diff --git a/qolmat/benchmark/missing_patterns.py b/qolmat/benchmark/missing_patterns.py index 69f07133..3ec57f57 100644 --- a/qolmat/benchmark/missing_patterns.py +++ b/qolmat/benchmark/missing_patterns.py @@ -9,6 +9,8 @@ from sklearn import utils as sku from sklearn.utils import resample import math +from scipy import optimize +from scipy.special import expit from qolmat.utils.exceptions import NoMissingValue, SubsetIsAString @@ -50,6 +52,50 @@ def get_sizes_max(values_isna: pd.Series) -> pd.Series[int]: return sizes_max +def pick_coeffs( + X: np.ndarray, + idxs_obs: np.ndarray, + idxs_nas: np.ndarray, + self_mask: bool = False, +) -> np.ndarray: + n, d = X.shape + if self_mask: + coeffs = np.random.rand(d) + Wx = X * coeffs + coeffs /= np.std(Wx, 0) + else: + d_obs = len(idxs_obs) + d_na = len(idxs_nas) + coeffs = np.random.rand(d_obs, d_na) + Wx = X[:, idxs_obs] @ coeffs + coeffs /= np.std(Wx, 0, keepdims=True) + return coeffs + + +def fit_intercepts( + X: np.ndarray, coeffs: np.ndarray, p: float, self_mask: bool = False +) -> np.ndarray: + if self_mask: + d = len(coeffs) + intercepts = np.zeros(d) + for j in range(d): + + def f(x: np.ndarray) -> np.ndarray: + return expit(X * coeffs[j] + x).mean().item() - p + + intercepts[j] = optimize.bisect(f, -1000, 1000) + else: + d_obs, d_na = coeffs.shape + intercepts = np.zeros(d_na) + for j in range(d_na): + + def f(x: np.ndarray) -> np.ndarray: + return expit(np.dot(X, coeffs[:, j]) + x).mean().item() - p + + intercepts[j] = optimize.bisect(f, -1000, 1000) + return intercepts + + class _HoleGenerator: """ This abstract class implements the generic method to generate masks according to law of missing @@ -726,3 +772,218 @@ def split(self, X: pd.DataFrame) -> List[pd.DataFrame]: list_masks.append(df_mask) return list_masks + + +class MCAR(UniformHoleGenerator): + """This class implements a way to generate holes in a dataframe. + The holes are generated randomly, using the resample method of scikit learn. + + Parameters + ---------- + n_splits : int, optional + Number of splits, by default 1. + subset : Optional[List[str]], optional + Names of the columns for which holes must be created, by default None + ratio_masked : Optional[float], optional + Ratio of masked values ​​to add, by default 0.05. + random_state : Optional[int], optional + The seed used by the random number generator, by default 42. + """ + + def __init__( + self, + n_splits: int = 1, + subset: Optional[List[str]] = None, + ratio_masked: float = 0.05, + random_state: Union[None, int, np.random.RandomState] = None, + ): + super().__init__( + n_splits=n_splits, subset=subset, ratio_masked=ratio_masked, random_state=random_state + ) + + def _check_subset(self, X: pd.DataFrame): + if self.subset is None: + self.subset = X.columns + if isinstance(self.subset, str): + raise SubsetIsAString(self.subset) + + +class MAR(_HoleGenerator): + """This class implements a way to generate holes in a dataframe. + Missing at random mechanism with a logistic masking model. + First, a subset of variables with *no* missing values is randomly selected. + The remaining variables have missing values according to a logistic model + with random weights, re-scaled so as to attain the desired proportion + of missing values on those variables. + This class is based on the function MAR_mask in + https://github.com/vanderschaarlab/hyperimpute/blob/main/src/hyperimpute/plugins/utils/simulate.py + + + Parameters + ---------- + n_splits : int, optional + Number of splits, by default 1. + subset : Optional[List[str]], optional + Names of the columns for which holes must be created, by default None + ratio_masked : Optional[float], optional + Ratio of masked values ​​to add, by default 0.05. + ratio_observed : Optional[float], optional + Proportion of variables with *no* missing values that will be used + for the logistic masking model, by default 0.1. + sample_columns: bool, optional + Sample variables that will all be observed, by default True. + random_state : Optional[int], optional + The seed used by the random number generator, by default 42. + """ + + def __init__( + self, + n_splits: int = 1, + subset: Optional[List[str]] = None, + ratio_masked: float = 0.05, + ratio_observed: float = 0.1, + sample_columns: bool = True, + random_state: Union[None, int, np.random.RandomState] = None, + ): + super().__init__( + n_splits=n_splits, subset=subset, ratio_masked=ratio_masked, random_state=random_state + ) + self.ratio_observed = ratio_observed + self.sample_columns = sample_columns + + def _check_subset(self, X: pd.DataFrame): + if self.subset is None: + self.subset = X.columns + if isinstance(self.subset, str): + raise SubsetIsAString(self.subset) + + def generate_mask(self, X: pd.DataFrame) -> pd.DataFrame: + df_mask = pd.DataFrame(False, index=X.index, columns=X.columns) + + n, d = X.shape + + d_obs = max( + int(self.ratio_observed * d), 1 + ) # number of variables that will have no missing values (at least one variable) + d_na = d - d_obs # number of variables that will have missing values + + # Sample variables that will all be observed, and those with missing values: + if self.sample_columns: + idxs_obs = np.random.choice(d, d_obs, replace=False) + else: + idxs_obs = np.array(list(range(d_obs))) + + idxs_nas = np.array([i for i in range(d) if i not in idxs_obs]) + + # Other variables will have NA proportions that depend on those observed variables, + # through a logistic model + # The parameters of this logistic model are random. + + # Pick coefficients so that W^Tx has unit variance (avoids shrinking) + coeffs = pick_coeffs(X.values, idxs_obs, idxs_nas) + # Pick the intercepts to have a desired amount of missing values + intercepts = fit_intercepts(X.iloc[:, idxs_obs].values, coeffs, self.ratio_masked) + + ps = expit(X.iloc[:, idxs_obs].values @ coeffs + intercepts) + + ber = np.random.rand(n, d_na) + df_mask.iloc[:, idxs_nas] = ber < ps + + return df_mask + + +class MNAR(_HoleGenerator): + """This class implements a way to generate holes in a dataframe. + Missing not at random mechanism with a logistic masking model. + It implements two mechanisms: + (i) Missing probabilities are selected with a logistic model, taking all variables as inputs. + Hence, values that are inputs can also be missing. + (ii) Variables are split into a set of intputs for a logistic model, and a set whose missing + probabilities are determined by the logistic model. + Then inputs are then masked MCAR (hence, missing values from the second set will depend on + masked values. + In either case, weights are random and the intercept is selected to attain the desired + proportion of missing values. + This class is based on the function MNAR_mask_logistic in + https://github.com/vanderschaarlab/hyperimpute/blob/main/src/hyperimpute/plugins/utils/simulate.py + + + Parameters + ---------- + n_splits : int, optional + Number of splits, by default 1. + subset : Optional[List[str]], optional + Names of the columns for which holes must be created, by default None + ratio_masked : Optional[float], optional + Ratio of masked values ​​to add, by default 0.05. + ratio_variable :Optional[float], optional + Proportion of variables that will be used for the logistic masking model + (only if exclude_inputs), by default 0.3. + exclude_inputs : + True: mechanism (ii) is used, False: (i) + random_state : Optional[int], optional + The seed used by the random number generator, by default 42. + """ + + def __init__( + self, + n_splits: int = 1, + subset: Optional[List[str]] = None, + ratio_masked: float = 0.05, + ratio_variable: float = 0.3, + exclude_inputs: bool = True, + random_state: Union[None, int, np.random.RandomState] = None, + ): + super().__init__( + n_splits=n_splits, subset=subset, ratio_masked=ratio_masked, random_state=random_state + ) + self.ratio_variable = ratio_variable + self.exclude_inputs = exclude_inputs + + def _check_subset(self, X: pd.DataFrame): + if self.subset is None: + self.subset = X.columns + if isinstance(self.subset, str): + raise SubsetIsAString(self.subset) + + def generate_mask(self, X: pd.DataFrame) -> pd.DataFrame: + df_mask = pd.DataFrame(False, index=X.index, columns=X.columns) + n, d = X.shape + d_params = ( + max(int(self.ratio_variable * d), 1) if self.exclude_inputs else d + ) # number of variables used as inputs (at least 1) + d_na = ( + d - d_params if self.exclude_inputs else d + ) # number of variables masked with the logistic model + + # Sample variables that will be parameters for the logistic regression: + idxs_params = ( + np.random.choice(d, d_params, replace=False) if self.exclude_inputs else np.arange(d) + ) + idxs_nas = ( + np.array([i for i in range(d) if i not in idxs_params]) + if self.exclude_inputs + else np.arange(d) + ) + + # Other variables will have NA proportions selected by a logistic model + # The parameters of this logistic model are random. + + # Pick coefficients so that W^Tx has unit variance (avoids shrinking) + coeffs = pick_coeffs(X.values, idxs_params, idxs_nas) + # Pick the intercepts to have a desired amount of missing values + intercepts = fit_intercepts(X.iloc[:, idxs_params].values, coeffs, self.ratio_masked) + + ps = expit(X.iloc[:, idxs_params].values @ coeffs + intercepts) + + ber = np.random.rand(n, d_na) + df_mask.iloc[:, idxs_nas] = ber < ps + + # If the inputs of the logistic model are excluded from MNAR missingness, + # mask some values used in the logistic model at random. + # This makes the missingness of other variables potentially dependent on masked values + + if self.exclude_inputs: + df_mask.iloc[:, idxs_params] = np.random.rand(n, d_params) < self.ratio_masked + + return df_mask diff --git a/qolmat/imputations/em_sampler.py b/qolmat/imputations/em_sampler.py index 7002b6ba..2678fd10 100644 --- a/qolmat/imputations/em_sampler.py +++ b/qolmat/imputations/em_sampler.py @@ -372,7 +372,11 @@ def transform(self, X: NDArray) -> NDArray: elif self.method == "sample": X_transformed = self._sample_ou(X, mask_na, estimate_params=False) - if np.all(np.isnan(X_transformed)): + X_transformed[np.isinf(X_transformed)] = 0.0 + X_transformed[np.isnan(X_transformed)] = 0.0 + if np.any(np.isinf(X_transformed)): + raise AssertionError("Result contains Inf. This is a bug.") + if np.any(np.isnan(X_transformed)): raise AssertionError("Result contains NaN. This is a bug.") return X_transformed diff --git a/qolmat/imputations/imputers.py b/qolmat/imputations/imputers.py index 9f2ae1ec..4cc9dd04 100644 --- a/qolmat/imputations/imputers.py +++ b/qolmat/imputations/imputers.py @@ -164,6 +164,8 @@ def fit(self, X: pd.DataFrame, y=None) -> Self: if self.columnwise: for col in df.columns: self._fit_allgroups(df[[col]], col=col) + # for col in cols_with_nans: + # self._fit_allgroups(df[[col]], col=col) else: self._fit_allgroups(df) diff --git a/qolmat/utils/plot.py b/qolmat/utils/plot.py index d37d3f46..98ec4438 100644 --- a/qolmat/utils/plot.py +++ b/qolmat/utils/plot.py @@ -300,6 +300,7 @@ def multibar( ax.bar_label(rect, padding=3, fmt=f"%.{decimals}f") plt.legend(loc=(1, 0)) + plt.show() def plot_imputations(df: pd.DataFrame, dict_df_imputed: Dict[str, pd.DataFrame]):