Mercurial > repos > bgruening > sklearn_discriminant_classifier
diff search_model_validation.py @ 41:d769d83ec796 draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/sklearn commit 9981e25b00de29ed881b2229a173a8c812ded9bb
| author | bgruening |
|---|---|
| date | Wed, 09 Aug 2023 13:14:12 +0000 |
| parents | e76f6dfea5c9 |
| children |
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--- a/search_model_validation.py Thu Aug 11 08:53:29 2022 +0000 +++ b/search_model_validation.py Wed Aug 09 13:14:12 2023 +0000 @@ -1,35 +1,55 @@ import argparse -import collections import json import os -import pickle import sys import warnings +from distutils.version import LooseVersion as Version import imblearn import joblib import numpy as np import pandas as pd import skrebate -from galaxy_ml.utils import (clean_params, get_cv, - get_main_estimator, get_module, get_scoring, - load_model, read_columns, SafeEval, try_get_attr) +from galaxy_ml import __version__ as galaxy_ml_version +from galaxy_ml.binarize_target import IRAPSClassifier +from galaxy_ml.model_persist import dump_model_to_h5, load_model_from_h5 +from galaxy_ml.utils import ( + clean_params, + get_cv, + get_main_estimator, + get_module, + get_scoring, + read_columns, + SafeEval, + try_get_attr +) from scipy.io import mmread -from sklearn import (cluster, decomposition, feature_selection, - kernel_approximation, model_selection, preprocessing) +from sklearn import ( + cluster, + decomposition, + feature_selection, + kernel_approximation, + model_selection, + preprocessing, +) from sklearn.exceptions import FitFailedWarning from sklearn.model_selection import _search, _validation from sklearn.model_selection._validation import _score, cross_validate - -_fit_and_score = try_get_attr("galaxy_ml.model_validations", "_fit_and_score") -setattr(_search, "_fit_and_score", _fit_and_score) -setattr(_validation, "_fit_and_score", _fit_and_score) +from sklearn.preprocessing import LabelEncoder +from skopt import BayesSearchCV N_JOBS = int(os.environ.get("GALAXY_SLOTS", 1)) # handle disk cache CACHE_DIR = os.path.join(os.getcwd(), "cached") -del os -NON_SEARCHABLE = ("n_jobs", "pre_dispatch", "memory", "_path", "nthread", "callbacks") +NON_SEARCHABLE = ( + "n_jobs", + "pre_dispatch", + "memory", + "_path", + "_dir", + "nthread", + "callbacks", +) def _eval_search_params(params_builder): @@ -100,33 +120,29 @@ imblearn.under_sampling.CondensedNearestNeighbour( random_state=0, n_jobs=N_JOBS ), - imblearn.under_sampling.EditedNearestNeighbours( - random_state=0, n_jobs=N_JOBS - ), - imblearn.under_sampling.RepeatedEditedNearestNeighbours( - random_state=0, n_jobs=N_JOBS - ), - imblearn.under_sampling.AllKNN(random_state=0, n_jobs=N_JOBS), + imblearn.under_sampling.EditedNearestNeighbours(n_jobs=N_JOBS), + imblearn.under_sampling.RepeatedEditedNearestNeighbours(n_jobs=N_JOBS), + imblearn.under_sampling.AllKNN(n_jobs=N_JOBS), imblearn.under_sampling.InstanceHardnessThreshold( random_state=0, n_jobs=N_JOBS ), - imblearn.under_sampling.NearMiss(random_state=0, n_jobs=N_JOBS), - imblearn.under_sampling.NeighbourhoodCleaningRule( - random_state=0, n_jobs=N_JOBS - ), + imblearn.under_sampling.NearMiss(n_jobs=N_JOBS), + imblearn.under_sampling.NeighbourhoodCleaningRule(n_jobs=N_JOBS), imblearn.under_sampling.OneSidedSelection( random_state=0, n_jobs=N_JOBS ), imblearn.under_sampling.RandomUnderSampler(random_state=0), - imblearn.under_sampling.TomekLinks(random_state=0, n_jobs=N_JOBS), + imblearn.under_sampling.TomekLinks(n_jobs=N_JOBS), imblearn.over_sampling.ADASYN(random_state=0, n_jobs=N_JOBS), + imblearn.over_sampling.BorderlineSMOTE(random_state=0, n_jobs=N_JOBS), + imblearn.over_sampling.KMeansSMOTE(random_state=0, n_jobs=N_JOBS), imblearn.over_sampling.RandomOverSampler(random_state=0), imblearn.over_sampling.SMOTE(random_state=0, n_jobs=N_JOBS), - imblearn.over_sampling.SVMSMOTE(random_state=0, n_jobs=N_JOBS), - imblearn.over_sampling.BorderlineSMOTE(random_state=0, n_jobs=N_JOBS), + imblearn.over_sampling.SMOTEN(random_state=0, n_jobs=N_JOBS), imblearn.over_sampling.SMOTENC( categorical_features=[], random_state=0, n_jobs=N_JOBS ), + imblearn.over_sampling.SVMSMOTE(random_state=0, n_jobs=N_JOBS), imblearn.combine.SMOTEENN(random_state=0), imblearn.combine.SMOTETomek(random_state=0), ) @@ -288,7 +304,12 @@ loaded_df[df_key] = infile2 y = read_columns( - infile2, c=c, c_option=column_option, sep="\t", header=header, parse_dates=True + infile2, + c=c, + c_option=column_option, + sep="\t", + header=header, + parse_dates=True, ) if len(y.shape) == 2 and y.shape[1] == 1: y = y.ravel() @@ -416,24 +437,19 @@ print(repr(warning.message)) scorer_ = searcher.scorer_ - if isinstance(scorer_, collections.Mapping): - is_multimetric = True - else: - is_multimetric = False best_estimator_ = getattr(searcher, "best_estimator_") # TODO Solve deep learning models in pipeline if best_estimator_.__class__.__name__ == "KerasGBatchClassifier": test_score = best_estimator_.evaluate( - X_test, scorer=scorer_, is_multimetric=is_multimetric + X_test, + scorer=scorer_, ) else: - test_score = _score( - best_estimator_, X_test, y_test, scorer_, is_multimetric=is_multimetric - ) + test_score = _score(best_estimator_, X_test, y_test, scorer_) - if not is_multimetric: + if not isinstance(scorer_, dict): test_score = {primary_scoring: test_score} for key, value in test_score.items(): test_score[key] = [value] @@ -443,6 +459,34 @@ return searcher +def _set_memory(estimator, memory): + """set memeory cache + + Parameters + ---------- + estimator : python object + memory : joblib.Memory object + + Returns + ------- + estimator : estimator object after setting new attributes + """ + if isinstance(estimator, IRAPSClassifier): + estimator.set_params(memory=memory) + return estimator + + estimator_params = estimator.get_params() + + new_params = {} + for k in estimator_params.keys(): + if k.endswith("irapsclassifier__memory"): + new_params[k] = memory + + estimator.set_params(**new_params) + + return estimator + + def main( inputs, infile_estimator, @@ -450,7 +494,6 @@ infile2, outfile_result, outfile_object=None, - outfile_weights=None, groups=None, ref_seq=None, intervals=None, @@ -461,10 +504,10 @@ Parameter --------- inputs : str - File path to galaxy tool parameter + File path to galaxy tool parameter. infile_estimator : str - File path to estimator + File path to estimator. infile1 : str File path to dataset containing features @@ -478,9 +521,6 @@ outfile_object : str, optional File path to save searchCV object - outfile_weights : str, optional - File path to save model weights - groups : str File path to dataset containing groups labels @@ -505,18 +545,38 @@ params = json.load(param_handler) # Override the refit parameter - params["search_schemes"]["options"]["refit"] = ( - True if params["save"] != "nope" else False + params["options"]["refit"] = ( + True + if ( + params["save"] != "nope" + or params["outer_split"]["split_mode"] == "nested_cv" + ) + else False ) - with open(infile_estimator, "rb") as estimator_handler: - estimator = load_model(estimator_handler) + estimator = load_model_from_h5(infile_estimator) + + estimator = clean_params(estimator) + + if estimator.__class__.__name__ == "KerasGBatchClassifier": + _fit_and_score = try_get_attr( + "galaxy_ml.model_validations", + "_fit_and_score", + ) - optimizer = params["search_schemes"]["selected_search_scheme"] - optimizer = getattr(model_selection, optimizer) + setattr(_search, "_fit_and_score", _fit_and_score) + setattr(_validation, "_fit_and_score", _fit_and_score) + + search_algos_and_options = params["search_algos"] + optimizer = search_algos_and_options.pop("selected_search_algo") + if optimizer == "skopt.BayesSearchCV": + optimizer = BayesSearchCV + else: + optimizer = getattr(model_selection, optimizer) # handle gridsearchcv options - options = params["search_schemes"]["options"] + options = params["options"] + options.update(search_algos_and_options) if groups: header = ( @@ -553,38 +613,36 @@ groups = groups.ravel() options["cv_selector"]["groups_selector"] = groups - splitter, groups = get_cv(options.pop("cv_selector")) + cv_selector = options.pop("cv_selector") + if Version(galaxy_ml_version) < Version("0.8.3"): + cv_selector.pop("n_stratification_bins", None) + splitter, groups = get_cv(cv_selector) options["cv"] = splitter primary_scoring = options["scoring"]["primary_scoring"] - # get_scoring() expects secondary_scoring to be a comma separated string (not a list) - # Check if secondary_scoring is specified - secondary_scoring = options["scoring"].get("secondary_scoring", None) - if secondary_scoring is not None: - # If secondary_scoring is specified, convert the list into comman separated string - options["scoring"]["secondary_scoring"] = ",".join( - options["scoring"]["secondary_scoring"] + options["scoring"] = get_scoring(options["scoring"]) + # TODO make BayesSearchCV support multiple scoring + if optimizer == "skopt.BayesSearchCV" and isinstance(options["scoring"], dict): + options["scoring"] = options["scoring"][primary_scoring] + warnings.warn( + "BayesSearchCV doesn't support multiple " + "scorings! Primary scoring is used." ) - options["scoring"] = get_scoring(options["scoring"]) if options["error_score"]: options["error_score"] = "raise" else: - options["error_score"] = np.nan + options["error_score"] = np.NaN if options["refit"] and isinstance(options["scoring"], dict): options["refit"] = primary_scoring if "pre_dispatch" in options and options["pre_dispatch"] == "": options["pre_dispatch"] = None - params_builder = params["search_schemes"]["search_params_builder"] + params_builder = params["search_params_builder"] param_grid = _eval_search_params(params_builder) - estimator = clean_params(estimator) - # save the SearchCV object without fit if params["save"] == "save_no_fit": searcher = optimizer(estimator, param_grid, **options) - print(searcher) - with open(outfile_object, "wb") as output_handler: - pickle.dump(searcher, output_handler, pickle.HIGHEST_PROTOCOL) + dump_model_to_h5(searcher, outfile_object) return 0 # read inputs and loads new attributes, like paths @@ -600,37 +658,36 @@ fasta_path=fasta_path, ) + label_encoder = LabelEncoder() + if get_main_estimator(estimator).__class__.__name__ == "XGBClassifier": + y = label_encoder.fit_transform(y) + # cache iraps_core fits could increase search speed significantly memory = joblib.Memory(location=CACHE_DIR, verbose=0) - main_est = get_main_estimator(estimator) - if main_est.__class__.__name__ == "IRAPSClassifier": - main_est.set_params(memory=memory) + estimator = _set_memory(estimator, memory) searcher = optimizer(estimator, param_grid, **options) split_mode = params["outer_split"].pop("split_mode") + # Nested CV if split_mode == "nested_cv": - # make sure refit is choosen - # this could be True for sklearn models, but not the case for - # deep learning models - if not options["refit"] and not all( - hasattr(estimator, attr) for attr in ("config", "model_type") - ): - warnings.warn("Refit is change to `True` for nested validation!") - setattr(searcher, "refit", True) - - outer_cv, _ = get_cv(params["outer_split"]["cv_selector"]) + cv_selector = params["outer_split"]["cv_selector"] + if Version(galaxy_ml_version) < Version("0.8.3"): + cv_selector.pop("n_stratification_bins", None) + outer_cv, _ = get_cv(cv_selector) # nested CV, outer cv using cross_validate if options["error_score"] == "raise": rval = cross_validate( searcher, X, y, + groups=groups, scoring=options["scoring"], cv=outer_cv, n_jobs=N_JOBS, verbose=options["verbose"], + fit_params={"groups": groups}, return_estimator=(params["save"] == "save_estimator"), error_score=options["error_score"], return_train_score=True, @@ -643,10 +700,12 @@ searcher, X, y, + groups=groups, scoring=options["scoring"], cv=outer_cv, n_jobs=N_JOBS, verbose=options["verbose"], + fit_params={"groups": groups}, return_estimator=(params["save"] == "save_estimator"), error_score=options["error_score"], return_train_score=True, @@ -676,8 +735,6 @@ cv_results_.to_csv(target_path, sep="\t", header=True, index=False) except Exception as e: print(e) - finally: - del os keys = list(rval.keys()) for k in keys: @@ -689,6 +746,9 @@ rval = pd.DataFrame(rval) rval = rval[sorted(rval.columns)] rval.to_csv(path_or_buf=outfile_result, sep="\t", header=True, index=False) + + return 0 + # deprecate train test split mode """searcher = _do_train_test_split_val( searcher, X, y, params, @@ -696,7 +756,6 @@ error_score=options['error_score'], groups=groups, outfile=outfile_result)""" - return 0 # no outer split else: @@ -732,24 +791,7 @@ ) return - # clean prams - best_estimator_ = clean_params(best_estimator_) - - main_est = get_main_estimator(best_estimator_) - - if hasattr(main_est, "model_") and hasattr(main_est, "save_weights"): - if outfile_weights: - main_est.save_weights(outfile_weights) - del main_est.model_ - del main_est.fit_params - del main_est.model_class_ - del main_est.validation_data - if getattr(main_est, "data_generator_", None): - del main_est.data_generator_ - - with open(outfile_object, "wb") as output_handler: - print("Best estimator is saved: %s " % repr(best_estimator_)) - pickle.dump(best_estimator_, output_handler, pickle.HIGHEST_PROTOCOL) + dump_model_to_h5(best_estimator_, outfile_object) if __name__ == "__main__": @@ -760,7 +802,6 @@ aparser.add_argument("-y", "--infile2", dest="infile2") aparser.add_argument("-O", "--outfile_result", dest="outfile_result") aparser.add_argument("-o", "--outfile_object", dest="outfile_object") - aparser.add_argument("-w", "--outfile_weights", dest="outfile_weights") aparser.add_argument("-g", "--groups", dest="groups") aparser.add_argument("-r", "--ref_seq", dest="ref_seq") aparser.add_argument("-b", "--intervals", dest="intervals") @@ -768,17 +809,4 @@ aparser.add_argument("-f", "--fasta_path", dest="fasta_path") args = aparser.parse_args() - main( - args.inputs, - args.infile_estimator, - args.infile1, - args.infile2, - args.outfile_result, - outfile_object=args.outfile_object, - outfile_weights=args.outfile_weights, - groups=args.groups, - ref_seq=args.ref_seq, - intervals=args.intervals, - targets=args.targets, - fasta_path=args.fasta_path, - ) + main(**vars(args))