_rfe.py
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# Authors: Alexandre Gramfort <alexandre.gramfort@inria.fr>
# Vincent Michel <vincent.michel@inria.fr>
# Gilles Louppe <g.louppe@gmail.com>
#
# License: BSD 3 clause
"""Recursive feature elimination for feature ranking"""
import numpy as np
from joblib import Parallel, delayed, effective_n_jobs
from ..utils import safe_sqr
from ..utils.metaestimators import if_delegate_has_method
from ..utils.metaestimators import _safe_split
from ..utils.validation import check_is_fitted
from ..utils.validation import _deprecate_positional_args
from ..base import BaseEstimator
from ..base import MetaEstimatorMixin
from ..base import clone
from ..base import is_classifier
from ..model_selection import check_cv
from ..model_selection._validation import _score
from ..metrics import check_scoring
from ._base import SelectorMixin
def _rfe_single_fit(rfe, estimator, X, y, train, test, scorer):
"""
Return the score for a fit across one fold.
"""
X_train, y_train = _safe_split(estimator, X, y, train)
X_test, y_test = _safe_split(estimator, X, y, test, train)
return rfe._fit(
X_train, y_train, lambda estimator, features:
_score(estimator, X_test[:, features], y_test, scorer)).scores_
class RFE(SelectorMixin, MetaEstimatorMixin, BaseEstimator):
"""Feature ranking with recursive feature elimination.
Given an external estimator that assigns weights to features (e.g., the
coefficients of a linear model), the goal of recursive feature elimination
(RFE) is to select features by recursively considering smaller and smaller
sets of features. First, the estimator is trained on the initial set of
features and the importance of each feature is obtained either through a
``coef_`` attribute or through a ``feature_importances_`` attribute.
Then, the least important features are pruned from current set of features.
That procedure is recursively repeated on the pruned set until the desired
number of features to select is eventually reached.
Read more in the :ref:`User Guide <rfe>`.
Parameters
----------
estimator : object
A supervised learning estimator with a ``fit`` method that provides
information about feature importance either through a ``coef_``
attribute or through a ``feature_importances_`` attribute.
n_features_to_select : int or None (default=None)
The number of features to select. If `None`, half of the features
are selected.
step : int or float, optional (default=1)
If greater than or equal to 1, then ``step`` corresponds to the
(integer) number of features to remove at each iteration.
If within (0.0, 1.0), then ``step`` corresponds to the percentage
(rounded down) of features to remove at each iteration.
verbose : int, (default=0)
Controls verbosity of output.
Attributes
----------
n_features_ : int
The number of selected features.
support_ : array of shape [n_features]
The mask of selected features.
ranking_ : array of shape [n_features]
The feature ranking, such that ``ranking_[i]`` corresponds to the
ranking position of the i-th feature. Selected (i.e., estimated
best) features are assigned rank 1.
estimator_ : object
The external estimator fit on the reduced dataset.
Examples
--------
The following example shows how to retrieve the 5 most informative
features in the Friedman #1 dataset.
>>> from sklearn.datasets import make_friedman1
>>> from sklearn.feature_selection import RFE
>>> from sklearn.svm import SVR
>>> X, y = make_friedman1(n_samples=50, n_features=10, random_state=0)
>>> estimator = SVR(kernel="linear")
>>> selector = RFE(estimator, n_features_to_select=5, step=1)
>>> selector = selector.fit(X, y)
>>> selector.support_
array([ True, True, True, True, True, False, False, False, False,
False])
>>> selector.ranking_
array([1, 1, 1, 1, 1, 6, 4, 3, 2, 5])
Notes
-----
Allows NaN/Inf in the input if the underlying estimator does as well.
See also
--------
RFECV : Recursive feature elimination with built-in cross-validated
selection of the best number of features
References
----------
.. [1] Guyon, I., Weston, J., Barnhill, S., & Vapnik, V., "Gene selection
for cancer classification using support vector machines",
Mach. Learn., 46(1-3), 389--422, 2002.
"""
@_deprecate_positional_args
def __init__(self, estimator, *, n_features_to_select=None, step=1,
verbose=0):
self.estimator = estimator
self.n_features_to_select = n_features_to_select
self.step = step
self.verbose = verbose
@property
def _estimator_type(self):
return self.estimator._estimator_type
@property
def classes_(self):
return self.estimator_.classes_
def fit(self, X, y):
"""Fit the RFE model and then the underlying estimator on the selected
features.
Parameters
----------
X : {array-like, sparse matrix} of shape (n_samples, n_features)
The training input samples.
y : array-like of shape (n_samples,)
The target values.
"""
return self._fit(X, y)
def _fit(self, X, y, step_score=None):
# Parameter step_score controls the calculation of self.scores_
# step_score is not exposed to users
# and is used when implementing RFECV
# self.scores_ will not be calculated when calling _fit through fit
tags = self._get_tags()
X, y = self._validate_data(
X, y, accept_sparse="csc",
ensure_min_features=2,
force_all_finite=not tags.get('allow_nan', True),
multi_output=True
)
# Initialization
n_features = X.shape[1]
if self.n_features_to_select is None:
n_features_to_select = n_features // 2
else:
n_features_to_select = self.n_features_to_select
if 0.0 < self.step < 1.0:
step = int(max(1, self.step * n_features))
else:
step = int(self.step)
if step <= 0:
raise ValueError("Step must be >0")
support_ = np.ones(n_features, dtype=np.bool)
ranking_ = np.ones(n_features, dtype=np.int)
if step_score:
self.scores_ = []
# Elimination
while np.sum(support_) > n_features_to_select:
# Remaining features
features = np.arange(n_features)[support_]
# Rank the remaining features
estimator = clone(self.estimator)
if self.verbose > 0:
print("Fitting estimator with %d features." % np.sum(support_))
estimator.fit(X[:, features], y)
# Get coefs
if hasattr(estimator, 'coef_'):
coefs = estimator.coef_
else:
coefs = getattr(estimator, 'feature_importances_', None)
if coefs is None:
raise RuntimeError('The classifier does not expose '
'"coef_" or "feature_importances_" '
'attributes')
# Get ranks
if coefs.ndim > 1:
ranks = np.argsort(safe_sqr(coefs).sum(axis=0))
else:
ranks = np.argsort(safe_sqr(coefs))
# for sparse case ranks is matrix
ranks = np.ravel(ranks)
# Eliminate the worse features
threshold = min(step, np.sum(support_) - n_features_to_select)
# Compute step score on the previous selection iteration
# because 'estimator' must use features
# that have not been eliminated yet
if step_score:
self.scores_.append(step_score(estimator, features))
support_[features[ranks][:threshold]] = False
ranking_[np.logical_not(support_)] += 1
# Set final attributes
features = np.arange(n_features)[support_]
self.estimator_ = clone(self.estimator)
self.estimator_.fit(X[:, features], y)
# Compute step score when only n_features_to_select features left
if step_score:
self.scores_.append(step_score(self.estimator_, features))
self.n_features_ = support_.sum()
self.support_ = support_
self.ranking_ = ranking_
return self
@if_delegate_has_method(delegate='estimator')
def predict(self, X):
"""Reduce X to the selected features and then predict using the
underlying estimator.
Parameters
----------
X : array of shape [n_samples, n_features]
The input samples.
Returns
-------
y : array of shape [n_samples]
The predicted target values.
"""
check_is_fitted(self)
return self.estimator_.predict(self.transform(X))
@if_delegate_has_method(delegate='estimator')
def score(self, X, y):
"""Reduce X to the selected features and then return the score of the
underlying estimator.
Parameters
----------
X : array of shape [n_samples, n_features]
The input samples.
y : array of shape [n_samples]
The target values.
"""
check_is_fitted(self)
return self.estimator_.score(self.transform(X), y)
def _get_support_mask(self):
check_is_fitted(self)
return self.support_
@if_delegate_has_method(delegate='estimator')
def decision_function(self, X):
"""Compute the decision function of ``X``.
Parameters
----------
X : {array-like or sparse matrix} of shape (n_samples, n_features)
The input samples. Internally, it will be converted to
``dtype=np.float32`` and if a sparse matrix is provided
to a sparse ``csr_matrix``.
Returns
-------
score : array, shape = [n_samples, n_classes] or [n_samples]
The decision function of the input samples. The order of the
classes corresponds to that in the attribute :term:`classes_`.
Regression and binary classification produce an array of shape
[n_samples].
"""
check_is_fitted(self)
return self.estimator_.decision_function(self.transform(X))
@if_delegate_has_method(delegate='estimator')
def predict_proba(self, X):
"""Predict class probabilities for X.
Parameters
----------
X : {array-like or sparse matrix} of shape (n_samples, n_features)
The input samples. Internally, it will be converted to
``dtype=np.float32`` and if a sparse matrix is provided
to a sparse ``csr_matrix``.
Returns
-------
p : array of shape (n_samples, n_classes)
The class probabilities of the input samples. The order of the
classes corresponds to that in the attribute :term:`classes_`.
"""
check_is_fitted(self)
return self.estimator_.predict_proba(self.transform(X))
@if_delegate_has_method(delegate='estimator')
def predict_log_proba(self, X):
"""Predict class log-probabilities for X.
Parameters
----------
X : array of shape [n_samples, n_features]
The input samples.
Returns
-------
p : array of shape (n_samples, n_classes)
The class log-probabilities of the input samples. The order of the
classes corresponds to that in the attribute :term:`classes_`.
"""
check_is_fitted(self)
return self.estimator_.predict_log_proba(self.transform(X))
def _more_tags(self):
estimator_tags = self.estimator._get_tags()
return {'poor_score': True,
'allow_nan': estimator_tags.get('allow_nan', True),
'requires_y': True,
}
class RFECV(RFE):
"""Feature ranking with recursive feature elimination and cross-validated
selection of the best number of features.
See glossary entry for :term:`cross-validation estimator`.
Read more in the :ref:`User Guide <rfe>`.
Parameters
----------
estimator : object
A supervised learning estimator with a ``fit`` method that provides
information about feature importance either through a ``coef_``
attribute or through a ``feature_importances_`` attribute.
step : int or float, optional (default=1)
If greater than or equal to 1, then ``step`` corresponds to the
(integer) number of features to remove at each iteration.
If within (0.0, 1.0), then ``step`` corresponds to the percentage
(rounded down) of features to remove at each iteration.
Note that the last iteration may remove fewer than ``step`` features in
order to reach ``min_features_to_select``.
min_features_to_select : int, (default=1)
The minimum number of features to be selected. This number of features
will always be scored, even if the difference between the original
feature count and ``min_features_to_select`` isn't divisible by
``step``.
.. versionadded:: 0.20
cv : int, cross-validation generator or an iterable, optional
Determines the cross-validation splitting strategy.
Possible inputs for cv are:
- None, to use the default 5-fold cross-validation,
- integer, to specify the number of folds.
- :term:`CV splitter`,
- An iterable yielding (train, test) splits as arrays of indices.
For integer/None inputs, if ``y`` is binary or multiclass,
:class:`sklearn.model_selection.StratifiedKFold` is used. If the
estimator is a classifier or if ``y`` is neither binary nor multiclass,
:class:`sklearn.model_selection.KFold` is used.
Refer :ref:`User Guide <cross_validation>` for the various
cross-validation strategies that can be used here.
.. versionchanged:: 0.22
``cv`` default value of None changed from 3-fold to 5-fold.
scoring : string, callable or None, optional, (default=None)
A string (see model evaluation documentation) or
a scorer callable object / function with signature
``scorer(estimator, X, y)``.
verbose : int, (default=0)
Controls verbosity of output.
n_jobs : int or None, optional (default=None)
Number of cores to run in parallel while fitting across folds.
``None`` means 1 unless in a :obj:`joblib.parallel_backend` context.
``-1`` means using all processors. See :term:`Glossary <n_jobs>`
for more details.
.. versionadded:: 0.18
Attributes
----------
n_features_ : int
The number of selected features with cross-validation.
support_ : array of shape [n_features]
The mask of selected features.
ranking_ : array of shape [n_features]
The feature ranking, such that `ranking_[i]`
corresponds to the ranking
position of the i-th feature.
Selected (i.e., estimated best)
features are assigned rank 1.
grid_scores_ : array of shape [n_subsets_of_features]
The cross-validation scores such that
``grid_scores_[i]`` corresponds to
the CV score of the i-th subset of features.
estimator_ : object
The external estimator fit on the reduced dataset.
Notes
-----
The size of ``grid_scores_`` is equal to
``ceil((n_features - min_features_to_select) / step) + 1``,
where step is the number of features removed at each iteration.
Allows NaN/Inf in the input if the underlying estimator does as well.
Examples
--------
The following example shows how to retrieve the a-priori not known 5
informative features in the Friedman #1 dataset.
>>> from sklearn.datasets import make_friedman1
>>> from sklearn.feature_selection import RFECV
>>> from sklearn.svm import SVR
>>> X, y = make_friedman1(n_samples=50, n_features=10, random_state=0)
>>> estimator = SVR(kernel="linear")
>>> selector = RFECV(estimator, step=1, cv=5)
>>> selector = selector.fit(X, y)
>>> selector.support_
array([ True, True, True, True, True, False, False, False, False,
False])
>>> selector.ranking_
array([1, 1, 1, 1, 1, 6, 4, 3, 2, 5])
See also
--------
RFE : Recursive feature elimination
References
----------
.. [1] Guyon, I., Weston, J., Barnhill, S., & Vapnik, V., "Gene selection
for cancer classification using support vector machines",
Mach. Learn., 46(1-3), 389--422, 2002.
"""
@_deprecate_positional_args
def __init__(self, estimator, *, step=1, min_features_to_select=1, cv=None,
scoring=None, verbose=0, n_jobs=None):
self.estimator = estimator
self.step = step
self.cv = cv
self.scoring = scoring
self.verbose = verbose
self.n_jobs = n_jobs
self.min_features_to_select = min_features_to_select
def fit(self, X, y, groups=None):
"""Fit the RFE model and automatically tune the number of selected
features.
Parameters
----------
X : {array-like, sparse matrix} of shape (n_samples, n_features)
Training vector, where `n_samples` is the number of samples and
`n_features` is the total number of features.
y : array-like of shape (n_samples,)
Target values (integers for classification, real numbers for
regression).
groups : array-like of shape (n_samples,) or None
Group labels for the samples used while splitting the dataset into
train/test set. Only used in conjunction with a "Group" :term:`cv`
instance (e.g., :class:`~sklearn.model_selection.GroupKFold`).
.. versionadded:: 0.20
"""
tags = self._get_tags()
X, y = self._validate_data(
X, y, accept_sparse="csr", ensure_min_features=2,
force_all_finite=not tags.get('allow_nan', True),
multi_output=True
)
# Initialization
cv = check_cv(self.cv, y, classifier=is_classifier(self.estimator))
scorer = check_scoring(self.estimator, scoring=self.scoring)
n_features = X.shape[1]
if 0.0 < self.step < 1.0:
step = int(max(1, self.step * n_features))
else:
step = int(self.step)
if step <= 0:
raise ValueError("Step must be >0")
# Build an RFE object, which will evaluate and score each possible
# feature count, down to self.min_features_to_select
rfe = RFE(estimator=self.estimator,
n_features_to_select=self.min_features_to_select,
step=self.step, verbose=self.verbose)
# Determine the number of subsets of features by fitting across
# the train folds and choosing the "features_to_select" parameter
# that gives the least averaged error across all folds.
# Note that joblib raises a non-picklable error for bound methods
# even if n_jobs is set to 1 with the default multiprocessing
# backend.
# This branching is done so that to
# make sure that user code that sets n_jobs to 1
# and provides bound methods as scorers is not broken with the
# addition of n_jobs parameter in version 0.18.
if effective_n_jobs(self.n_jobs) == 1:
parallel, func = list, _rfe_single_fit
else:
parallel = Parallel(n_jobs=self.n_jobs)
func = delayed(_rfe_single_fit)
scores = parallel(
func(rfe, self.estimator, X, y, train, test, scorer)
for train, test in cv.split(X, y, groups))
scores = np.sum(scores, axis=0)
scores_rev = scores[::-1]
argmax_idx = len(scores) - np.argmax(scores_rev) - 1
n_features_to_select = max(
n_features - (argmax_idx * step),
self.min_features_to_select)
# Re-execute an elimination with best_k over the whole set
rfe = RFE(estimator=self.estimator,
n_features_to_select=n_features_to_select, step=self.step,
verbose=self.verbose)
rfe.fit(X, y)
# Set final attributes
self.support_ = rfe.support_
self.n_features_ = rfe.n_features_
self.ranking_ = rfe.ranking_
self.estimator_ = clone(self.estimator)
self.estimator_.fit(self.transform(X), y)
# Fixing a normalization error, n is equal to get_n_splits(X, y) - 1
# here, the scores are normalized by get_n_splits(X, y)
self.grid_scores_ = scores[::-1] / cv.get_n_splits(X, y, groups)
return self