feat/parallelisation

docs/index.rst

@@ -22,14 +22,14 @@
 .. toctree::
    :maxdepth: 2
    :hidden:
-   :caption: API
+   :caption: ANALYSIS
 
-   api
+   analysis
+   examples/tutorials/plot_tuto_mcar
 
 .. toctree::
    :maxdepth: 2
    :hidden:
-   :caption: ANALYSIS
+   :caption: API
 
-   analysis
-   examples/tutorials/plot_tuto_mcar
+   api

qolmat/benchmark/comparator.py

@@ -1,10 +1,11 @@
 """Script for comparator."""
 
 import logging
-from typing import Any, Dict, List, Optional
+from typing import Any, Dict, List, Optional, Tuple
 
 import numpy as np
 import pandas as pd
+from joblib import Parallel, cpu_count, delayed
 
 from qolmat.benchmark import hyperparameters, metrics
 from qolmat.benchmark.missing_patterns import _HoleGenerator
@@ -93,99 +94,225 @@ def get_errors(
         df_errors = pd.concat(dict_errors.values(), keys=dict_errors.keys())
         return df_errors
 
-    def evaluate_errors_sample(
-        self,
-        imputer: Any,
-        df: pd.DataFrame,
-        dict_config_opti_imputer: Dict[str, Any] = {},
-        metric_optim: str = "mse",
-    ) -> pd.Series:
-        """Evaluate the errors in the cross-validation.
+    def process_split(
+        self, split_data: Tuple[int, pd.DataFrame, pd.DataFrame]
+    ) -> pd.DataFrame:
+        """Process a split.
 
         Parameters
         ----------
-        imputer : Any
-            imputation model
-        df : pd.DataFrame
-            dataframe to impute
-        dict_config_opti_imputer : Dict
-            search space for tested_model's hyperparameters
-        metric_optim : str
-            Loss function used when imputers undergo hyperparameter
-            optimization
+        split_data : Tuple
+            contains (split_idx, df_mask, df_origin)
 
         Returns
         -------
-        pd.Series
-            Series with the errors for each metric and each variable
+        pd.DataFrame
+            errors results
 
         """
-        list_errors = []
-        df_origin = df[self.selected_columns].copy()
-        for df_mask in self.generator_holes.split(df_origin):
-            df_corrupted = df_origin.copy()
-            df_corrupted[df_mask] = np.nan
+        _, df_mask, df_origin = split_data
+        df_with_holes = df_origin.copy()
+        df_with_holes[df_mask] = np.nan
+
+        subset = self.generator_holes.subset
+        if subset is None:
+            raise ValueError(
+                "HoleGenerator `subset` should be overwritten in split "
+                "but it is none!"
+            )
+
+        split_results = {}
+        for imputer_name, imputer in self.dict_imputers.items():
+            dict_config_opti_imputer = self.dict_config_opti.get(
+                imputer_name, {}
+            )
+
             imputer_opti = hyperparameters.optimize(
                 imputer,
-                df,
+                df_origin,
                 self.generator_holes,
-                metric_optim,
+                self.metric_optim,
                 dict_config_opti_imputer,
                 max_evals=self.max_evals,
                 verbose=self.verbose,
             )
-            df_imputed = imputer_opti.fit_transform(df_corrupted)
-            subset = self.generator_holes.subset
-            if subset is None:
-                raise ValueError(
-                    "HoleGenerator `subset` should be overwritten in split "
-                    "but it is none!"
-                )
-            df_errors = self.get_errors(
+
+            df_imputed = imputer_opti.fit_transform(df_with_holes)
+            errors = self.get_errors(
+                df_origin[subset], df_imputed[subset], df_mask[subset]
+            )
+            split_results[imputer_name] = errors
+
+        return pd.concat(split_results, axis=1)
+
+    def process_imputer(
+        self, imputer_data: Tuple[str, Any, List[pd.DataFrame], pd.DataFrame]
+    ) -> Tuple[str, pd.DataFrame]:
+        """Process an imputer.
+
+        Parameters
+        ----------
+        imputer_data : Tuple[str, Any, List[pd.DataFrame], pd.DataFrame]
+            contains (imputer_name, imputer, all_masks, df_origin)
+
+        Returns
+        -------
+        Tuple[str, pd.DataFrame]
+            imputer name, errors results
+
+        """
+        imputer_name, imputer, all_masks, df_origin = imputer_data
+
+        subset = self.generator_holes.subset
+        if subset is None:
+            raise ValueError(
+                "HoleGenerator `subset` should be overwritten in split "
+                "but it is none!"
+            )
+
+        dict_config_opti_imputer = self.dict_config_opti.get(imputer_name, {})
+        imputer_opti = hyperparameters.optimize(
+            imputer,
+            df_origin,
+            self.generator_holes,
+            self.metric_optim,
+            dict_config_opti_imputer,
+            max_evals=self.max_evals,
+            verbose=self.verbose,
+        )
+
+        imputer_results = []
+        for i, df_mask in enumerate(all_masks):
+            df_with_holes = df_origin.copy()
+            df_with_holes[df_mask] = np.nan
+            df_imputed = imputer_opti.fit_transform(df_with_holes)
+            errors = self.get_errors(
                 df_origin[subset], df_imputed[subset], df_mask[subset]
             )
-            list_errors.append(df_errors)
-        df_errors = pd.DataFrame(list_errors)
-        errors_mean = df_errors.mean(axis=0)
+            imputer_results.append(errors)
 
-        return errors_mean
+        return imputer_name, pd.concat(imputer_results).groupby(
+            level=[0, 1]
+        ).mean()
 
     def compare(
         self,
-        df: pd.DataFrame,
-    ):
-        """Compure different imputation methods on dataframe df.
+        df_origin: pd.DataFrame,
+        use_parallel: bool = True,
+        n_jobs: int = -1,
+        parallel_over: str = "auto",
+    ) -> pd.DataFrame:
+        """Compare different imputers in parallel with hyperparams opti.
 
         Parameters
         ----------
-        df : pd.DataFrame
-            input dataframe (for comparison)
+        df_origin : pd.DataFrame
+            df with missing values
+        n_splits : int, optional
+            number of 'splits', i.e. fake dataframe with
+            artificial holes, by default 10
+        use_parallel : bool, optional
+            if parallelisation, by default True
+        n_jobs : int, optional
+            number of jobs to use for the parallelisation, by default -1
+        parallel_over : str, optional
+            'splits' or 'imputers', by default "auto"
 
         Returns
         -------
         pd.DataFrame
-            Dataframe with the metrics results, imputers are in columns
-            and indices represent metrics and variables.
+            DataFrame (2-level index) with results.
+            Columsn are imputers.
+            0-level index are the metrics.
+            1-level index are the column names.
 
         """
-        dict_errors = {}
+        logging.info(
+            f"Starting comparison for {len(self.dict_imputers)} imputers."
+        )
+
+        all_splits = list(self.generator_holes.split(df_origin))
 
-        for name, imputer in self.dict_imputers.items():
-            dict_config_opti_imputer = self.dict_config_opti.get(name, {})
+        if parallel_over == "auto":
+            parallel_over = (
+                "splits"
+                if len(all_splits) > len(self.dict_imputers)
+                else "imputers"
+            )
 
-            try:
-                logging.info(f"Testing model: {name}...")
-                dict_errors[name] = self.evaluate_errors_sample(
-                    imputer, df, dict_config_opti_imputer, self.metric_optim
+        if use_parallel:
+            logging.info(f"Parallelisation over: {parallel_over}...")
+            if parallel_over == "splits":
+                split_data = [
+                    (i, df_mask, df_origin)
+                    for i, df_mask in enumerate(all_splits)
+                ]
+                n_jobs = self.get_optimal_n_jobs(split_data, n_jobs)
+                results = Parallel(n_jobs=n_jobs)(
+                    delayed(self.process_split)(data) for data in split_data
                 )
-                logging.info("done.")
-            except Exception as excp:
-                logging.info(
-                    f"Error while testing {name} of type "
-                    f"{type(imputer).__name__}!"
+                final_results = pd.concat(results).groupby(level=[0, 1]).mean()
+            elif parallel_over == "imputers":
+                imputer_data = [
+                    (name, imputer, all_splits, df_origin)
+                    for name, imputer in self.dict_imputers.items()
+                ]
+                n_jobs = self.get_optimal_n_jobs(imputer_data, n_jobs)
+                results = Parallel(n_jobs=n_jobs)(
+                    delayed(self.process_imputer)(data)
+                    for data in imputer_data
+                )
+                final_results = pd.concat(dict(results), axis=1)
+            else:
+                raise ValueError(
+                    "`parallel_over` should be `auto`, `splits` or `imputers`."
                 )
-                raise excp
 
-        df_errors = pd.DataFrame(dict_errors)
+        else:
+            logging.info("Sequential treatment...")
+            if parallel_over == "splits":
+                split_data = [
+                    (i, df_mask, df_origin)
+                    for i, df_mask in enumerate(all_splits)
+                ]
+                results = [self.process_split(data) for data in split_data]
+                final_results = pd.concat(results).groupby(level=[0, 1]).mean()
+            elif parallel_over == "imputers":
+                imputer_data = [
+                    (name, imputer, all_splits, df_origin)
+                    for name, imputer in self.dict_imputers.items()
+                ]
+                results = [self.process_imputer(data) for data in imputer_data]
+                final_results = pd.concat(dict(results), axis=1)
+            else:
+                raise ValueError(
+                    "`parallel_over` should be `auto`, `splits` or `imputers`."
+                )
 
-        return df_errors
+        logging.info("Comparison successfully terminated.")
+        return final_results
+
+    @staticmethod
+    def get_optimal_n_jobs(split_data: List, n_jobs: int = -1) -> int:
+        """Determine the optimal number of parallel jobs to use.
+
+        If `n_jobs` is specified by the user, that value is used.
+        Otherwise, the function returns the minimum between the number of
+        CPU cores and the number of tasks (i.e., the length of `split_data`),
+        ensuring that no more jobs than tasks are launched.
+
+        Parameters
+        ----------
+        split_data : List
+            A collection of data to be processed in parallel.
+            The length of this collection determines the number of tasks.
+        n_jobs : int
+            The number of jobs (parallel workers) to use, by default -1
+
+        Returns
+        -------
+        int
+            The optimal number of jobs to run in parallel
+
+        """
+        return min(cpu_count(), len(split_data)) if n_jobs == -1 else n_jobs