optima-ml 0.3.2a4__tar.gz → 0.3.2a5.dev0__tar.gz

optima_ml-0.3.2a5.dev0/OPTIMA/builtin/search_space.py

@@ -0,0 +1,58 @@
+# -*- coding: utf-8 -*-
+"""A module that provides functions to handle the search space for the hyperparameter optimization for the build-in multilayer perceptrons."""
+from OPTIMA.core.model import model_config_type
+
+
+def get_hp_defaults() -> tuple[model_config_type, model_config_type]:
+    """Provides default values for all hyperparameters needed by the built-in ``build_model`` and ``compile_model``-functions.
+
+    This function is specific to the built-in ``build_model`` and ``compile_model``-functions for classification using
+    multilayer perceptrons. If they are not overwritten, hyperparameters that are omitted from the search space will be
+    set to their default values. When defining an own ``build_model`` or ``compile_model``-function, this functionality
+    is disabled and the corresponding default values will NOT be added to the search space, thus all necessary
+    hyperparameter are expected to be present in the search space.
+
+    Returns
+    -------
+    tuple[model_config_type, model_config_type]
+        Dictionaries with the names of all hyperparameters as keys and the corresponding default values as values. The
+        first return value contains the hyperparameters of the built-in ``build_model``-function, the second return value
+        the hyperparameters of the built-in ``compile_model``-function.
+    """
+    hyperparameter_defaults_build = {
+        "num_layers": 3,
+        "units": 32,
+        "activation": "swish",
+        "kernel_initializer": "auto",
+        "bias_initializer": "auto",
+        "l1_lambda": 0.0,
+        "l2_lambda": 0.0,
+        "dropout": 0.1,
+        "batch_size": 64,
+    }
+    hyperparameter_defaults_compile = {
+        "learning_rate": 0.001,
+        "Adam_beta_1": 0.9,
+        "one_minus_Adam_beta_2": 0.001,
+        "Adam_epsilon": 1e-7,
+        "loss_function": "BinaryCrossentropy",
+    }
+    return hyperparameter_defaults_build, hyperparameter_defaults_compile
+
+
+def get_hps_to_mutate() -> tuple[list[str], list[str]]:
+    """Provides a list of built-in hyperparameters that allow mutation.
+
+    This function is specific to the built-in ``build_model`` and ``compile_model``-functions. If either of the two
+    functions are overwritten, the corresponding hyperparameters are not assumed to be mutatable anymore.
+
+    Returns
+    -------
+    tuple[list[str], list[str]]
+        Two lists of mutatable, built-in hyperparameters. The first return value contains the mutatable hyperparameters
+        of the built-in ``build_model``-function, the second return value the hyperparameters of the built-in
+        ``compile_model``-function.
+    """
+    mutatable_hps_build = ["l1_lambda", "l2_lambda", "dropout", "batch_size"]
+    mutatable_hps_compile = ["learning_rate", "Adam_beta_1", "one_minus_Adam_beta_2", "Adam_epsilon"]
+    return mutatable_hps_build, mutatable_hps_compile

{optima-ml-0.3.2a4 → optima_ml-0.3.2a5.dev0}/OPTIMA/core/evaluation.py

@@ -30,7 +30,7 @@ import OPTIMA.core.model
 import OPTIMA.builtin.evaluation
 import OPTIMA.builtin.inputs
 import OPTIMA.builtin.search_space
-from OPTIMA.core.search_space import tune_search_space_type, run_config_search_space_entry_type
+from OPTIMA.core.search_space import run_config_search_space_entry_type
 
 
 def evaluate_experiment(
@@ -39,8 +39,7 @@ def evaluate_experiment(
     run_config: ModuleType,
     optimize_name: str,
     optimize_op: Union[Literal["max"], Literal["min"]],
-    search_space: tune_search_space_type,
-    run_config_search_space: dict[str, run_config_search_space_entry_type],
+    search_space: dict[str, run_config_search_space_entry_type],
     results_dir: str,
     inputs_split: list[ray.ObjectRef],
     targets_split: list[ray.ObjectRef],
@@ -127,9 +126,7 @@ def evaluate_experiment(
         Name of the target metric.
     optimize_op : Union[Literal["max"], Literal["min"]]
         Specifies if the target metric is to be maximized or minimized. Can be either ``'max'`` or ``'min'``.
-    search_space : tune_search_space_type
-        The tune search space provided to the Tuner.
-    run_config_search_space : dict[str, run_config_search_space_entry_type]
+    search_space : dict[str, run_config_search_space_entry_type]
         The search space as defined in the run-config.
     results_dir : str
         Path to the directory where the results are to be saved.
@@ -350,12 +347,6 @@ def evaluate_experiment(
                 all_model_configs, trial_ids = pickle.load(file)
 
         # start with results from the best metric values
-        # get the hp limit and rounding function
-        if hasattr(run_config, "limit_and_round_hyperparameters"):
-            limit_and_round_hps = run_config.limit_and_round_hyperparameters
-        else:
-            limit_and_round_hps = OPTIMA.builtin.search_space.limit_and_round_hyperparameters
-
         dirs_to_evaluate = (
             []
         )  # will contain the paths to the directories containing the models to evaluate (best model from optimization + crossvalidation models)
@@ -375,7 +366,7 @@ def evaluate_experiment(
 
             # round the config where necessary (in the same way as during the optimization), and add the hyperparameters to
             # the dataframe containing the configs of the best trials
-            model_config = limit_and_round_hps(model_configs_to_evaluate[-1])
+            model_config = model_configs_to_evaluate[-1]
             for hp in model_configs_df.index:
                 model_configs_df.loc[hp, metric] = model_config[hp]
 
@@ -401,7 +392,7 @@ def evaluate_experiment(
                         ] = trial_id  # best_trail is full path to the optimization folder while trails in trial_list as only the names
                         break
                 model_configs_to_evaluate.append(model_config_to_evaluate)
-                model_config = limit_and_round_hps(model_configs_to_evaluate[-1])
+                model_config = model_configs_to_evaluate[-1]
                 for hp in model_configs_df.index:
                     model_configs_df.loc[hp, f"{metric} fit"] = model_config[hp]
                 target_folder = os.path.join(results_dir, metric if len(best_trials_fit.index) > 1 else "", "best_fit")
@@ -571,10 +562,7 @@ def evaluate_experiment(
         optimization_str += "input variables: {}\n\n".format(", ".join(input_handler.get_vars()))
         optimization_str += "search space:\n"
         for hp in search_space.keys():
-            if hp in run_config_search_space.keys():
-                optimization_str += f"\t{hp}: {run_config_search_space[hp]}\n"
-            else:
-                optimization_str += f"\t{hp}: {search_space[hp]}\n"
+            optimization_str += f"\t{hp}: {search_space[hp]}\n"
 
         # write results to file
         if write_results:
@@ -738,114 +726,6 @@ def evaluate_experiment(
                 )
 
 
-def evaluate_search_algorithm_test_step(
-    analysis: tune.ExperimentAnalysis,
-    optimize_name: str,
-    optimize_op: Union[Literal["max"], Literal["min"]],
-    search_space: tune_search_space_type,
-    run_config_search_space: dict[str, run_config_search_space_entry_type],
-    results_dir: str,
-    inputs_split: list[np.ndarray],
-    targets_split: list[np.ndarray],
-    weights_split: list[np.ndarray],
-    input_handler: OPTIMA.builtin.inputs.InputHandler,
-    preprocessor: Any,
-    custom_metrics: Optional[list[tuple[str, Callable]]] = None,
-    composite_metrics: Optional[list[tuple[str, tuple[str, str], Callable]]] = None,
-    overtraining_conditions: Optional[list] = None,
-    write_results: bool = True,
-    return_results_str: bool = False,
-) -> None:
-    """(unmaintained!) Performs the evaluation of one of an optimization step when running with option ``--test_search_algorithm``.
-
-    This function performs the same evaluations done in ``evaluate_experiment`` to determine the best trial with the
-    two evaluation methods but skips the crossvalidation and evaluation of the individual models.
-
-    Parameters
-    ----------
-    analysis : tune.ExperimentAnalysis
-        The ``tune.ExperimentAnalysis``-object extracted from the ``tune.ResultsGrid`` returned by the ``Tuner``.
-    optimize_name : str
-        Name of the target metric.
-    optimize_op : Union[Literal["max"], Literal["min"]]
-        Specifies if the target metric is to be maximized or minimized. Can be either ``'max'`` or ``'min'``.
-    search_space : tune_search_space_type
-        The tune search space provided to the Tuner.
-    run_config_search_space : dict[str, run_config_search_space_entry_type]
-        The search space as defined in the run-config.
-    results_dir : str
-        Path to the directory where the results are to be saved.
-    inputs_split : list[np.ndarray]
-        List containing the numpy array of input features for the training, validation and (if used) testing sets.
-    targets_split : list[np.ndarray]
-        List containing the numpy array of target labels for the training, validation and (if used) testing sets.
-    weights_split : list[np.ndarray]
-        List containing the numpy array of event weights for the training, validation and (if used) testing sets.
-    input_handler : OPTIMA.builtin.inputs.InputHandler
-        Instance of the ``preprocessing.InputHandler``-class
-    preprocessor : Any
-        The fitted scaler used to preprocess the input features that were used for training during the optimization.
-    custom_metrics : Optional[list[tuple[str, Callable]]]
-        A list of `custom metrics` as defined in the run-config. (Default value = None)
-    composite_metrics : Optional[list[tuple[str, tuple[str, str], Callable]]]
-        A list of `composite metrics` as defined in the run-config. (Default value = None)
-    overtraining_conditions : Optional[list]
-        A list of `overtraining conditions` as defined in the run-config. (Default value = None)
-    write_results : bool
-        If ``True``, the results are written to `results.txt` in ``results_dir``. (Default value = True)
-    return_results_str : bool
-        If ``True``, the results string that is printed to console is also returned. (Default value = False)
-    """
-    if overtraining_conditions is None:
-        overtraining_conditions = []
-    if composite_metrics is None:
-        composite_metrics = []
-    if custom_metrics is None:
-        custom_metrics = []
-
-    # save analysis to disk for later manual evaluation
-    with open(os.path.join(results_dir, "analysis.pickle"), "wb") as file:
-        pickle.dump(analysis, file)
-
-    # build a list containing the names of all metrics, grouped together like [[train_loss, val_loss], [train_accuracy, val_accuracy], ...]
-    metric_names = []
-    optimize_name_included = False
-    for metric, _ in custom_metrics:
-        group = ("train_" + metric, "val_" + metric)
-        metric_names.append(group)
-        if optimize_name in group:
-            optimize_name_included = True
-    for metric, _, _ in composite_metrics:
-        metric_names.append(metric)
-        if metric == optimize_name:
-            optimize_name_included = True
-    if not optimize_name_included:
-        metric_names = [optimize_name] + metric_names
-
-    # get the results dataframes and remove all NaN and inf values
-    dfs_dirty = analysis.fetch_trial_dataframes()
-    dfs = clean_analysis_results(dfs_dirty, metric_names)
-
-    # now also save the dataframes
-    with open(os.path.join(results_dir, "dfs.pickle"), "wb") as file:
-        pickle.dump(dfs, file)
-
-    # go through dataframes and explicitly check if overtraining conditions are fulfilled, and add results (True/False)
-    # as new column "overtrained"
-    dfs_overtraining_checked = check_overtraining(dfs, overtraining_conditions)
-
-    # produce two sets of plots showing the overall progress of the experiment, one set containing all trials as datapoints,
-    # and one showing the evolution of the "best" trial; both as a function of time
-    draw_total_progress(
-        dfs_overtraining_checked,
-        optimize_name,
-        optimize_op,
-        metric_names,
-        figs_dir=results_dir,
-        reject_overtrained=True,
-    )
-
-
 def scientific_rounding(value, err, notation="separate"):
     """Helper function to perform scientific rounding based on the provided uncertainty.