scikit-learn/sklearn/linear_model/ridge.py

1312 lines
48 KiB
Python

"""
Ridge regression
"""
# Author: Mathieu Blondel <mathieu@mblondel.org>
# Reuben Fletcher-Costin <reuben.fletchercostin@gmail.com>
# Fabian Pedregosa <fabian@fseoane.net>
# Michael Eickenberg <michael.eickenberg@nsup.org>
# License: BSD 3 clause
from abc import ABCMeta, abstractmethod
import warnings
import numpy as np
from scipy import linalg
from scipy import sparse
from scipy.sparse import linalg as sp_linalg
from .base import LinearClassifierMixin, LinearModel, _rescale_data
from .sag import sag_solver
from ..base import RegressorMixin
from ..utils.extmath import safe_sparse_dot
from ..utils.extmath import row_norms
from ..utils import check_X_y
from ..utils import check_array
from ..utils import check_consistent_length
from ..utils import compute_sample_weight
from ..utils import column_or_1d
from ..preprocessing import LabelBinarizer
from ..model_selection import GridSearchCV
from ..externals import six
from ..metrics.scorer import check_scoring
def _solve_sparse_cg(X, y, alpha, max_iter=None, tol=1e-3, verbose=0):
n_samples, n_features = X.shape
X1 = sp_linalg.aslinearoperator(X)
coefs = np.empty((y.shape[1], n_features))
if n_features > n_samples:
def create_mv(curr_alpha):
def _mv(x):
return X1.matvec(X1.rmatvec(x)) + curr_alpha * x
return _mv
else:
def create_mv(curr_alpha):
def _mv(x):
return X1.rmatvec(X1.matvec(x)) + curr_alpha * x
return _mv
for i in range(y.shape[1]):
y_column = y[:, i]
mv = create_mv(alpha[i])
if n_features > n_samples:
# kernel ridge
# w = X.T * inv(X X^t + alpha*Id) y
C = sp_linalg.LinearOperator(
(n_samples, n_samples), matvec=mv, dtype=X.dtype)
coef, info = sp_linalg.cg(C, y_column, tol=tol)
coefs[i] = X1.rmatvec(coef)
else:
# linear ridge
# w = inv(X^t X + alpha*Id) * X.T y
y_column = X1.rmatvec(y_column)
C = sp_linalg.LinearOperator(
(n_features, n_features), matvec=mv, dtype=X.dtype)
coefs[i], info = sp_linalg.cg(C, y_column, maxiter=max_iter,
tol=tol)
if info < 0:
raise ValueError("Failed with error code %d" % info)
if max_iter is None and info > 0 and verbose:
warnings.warn("sparse_cg did not converge after %d iterations." %
info)
return coefs
def _solve_lsqr(X, y, alpha, max_iter=None, tol=1e-3):
n_samples, n_features = X.shape
coefs = np.empty((y.shape[1], n_features))
n_iter = np.empty(y.shape[1], dtype=np.int32)
# According to the lsqr documentation, alpha = damp^2.
sqrt_alpha = np.sqrt(alpha)
for i in range(y.shape[1]):
y_column = y[:, i]
info = sp_linalg.lsqr(X, y_column, damp=sqrt_alpha[i],
atol=tol, btol=tol, iter_lim=max_iter)
coefs[i] = info[0]
n_iter[i] = info[2]
return coefs, n_iter
def _solve_cholesky(X, y, alpha):
# w = inv(X^t X + alpha*Id) * X.T y
n_samples, n_features = X.shape
n_targets = y.shape[1]
A = safe_sparse_dot(X.T, X, dense_output=True)
Xy = safe_sparse_dot(X.T, y, dense_output=True)
one_alpha = np.array_equal(alpha, len(alpha) * [alpha[0]])
if one_alpha:
A.flat[::n_features + 1] += alpha[0]
return linalg.solve(A, Xy, sym_pos=True,
overwrite_a=True).T
else:
coefs = np.empty([n_targets, n_features])
for coef, target, current_alpha in zip(coefs, Xy.T, alpha):
A.flat[::n_features + 1] += current_alpha
coef[:] = linalg.solve(A, target, sym_pos=True,
overwrite_a=False).ravel()
A.flat[::n_features + 1] -= current_alpha
return coefs
def _solve_cholesky_kernel(K, y, alpha, sample_weight=None, copy=False):
# dual_coef = inv(X X^t + alpha*Id) y
n_samples = K.shape[0]
n_targets = y.shape[1]
if copy:
K = K.copy()
alpha = np.atleast_1d(alpha)
one_alpha = (alpha == alpha[0]).all()
has_sw = isinstance(sample_weight, np.ndarray) \
or sample_weight not in [1.0, None]
if has_sw:
# Unlike other solvers, we need to support sample_weight directly
# because K might be a pre-computed kernel.
sw = np.sqrt(np.atleast_1d(sample_weight))
y = y * sw[:, np.newaxis]
K *= np.outer(sw, sw)
if one_alpha:
# Only one penalty, we can solve multi-target problems in one time.
K.flat[::n_samples + 1] += alpha[0]
try:
# Note: we must use overwrite_a=False in order to be able to
# use the fall-back solution below in case a LinAlgError
# is raised
dual_coef = linalg.solve(K, y, sym_pos=True,
overwrite_a=False)
except np.linalg.LinAlgError:
warnings.warn("Singular matrix in solving dual problem. Using "
"least-squares solution instead.")
dual_coef = linalg.lstsq(K, y)[0]
# K is expensive to compute and store in memory so change it back in
# case it was user-given.
K.flat[::n_samples + 1] -= alpha[0]
if has_sw:
dual_coef *= sw[:, np.newaxis]
return dual_coef
else:
# One penalty per target. We need to solve each target separately.
dual_coefs = np.empty([n_targets, n_samples])
for dual_coef, target, current_alpha in zip(dual_coefs, y.T, alpha):
K.flat[::n_samples + 1] += current_alpha
dual_coef[:] = linalg.solve(K, target, sym_pos=True,
overwrite_a=False).ravel()
K.flat[::n_samples + 1] -= current_alpha
if has_sw:
dual_coefs *= sw[np.newaxis, :]
return dual_coefs.T
def _solve_svd(X, y, alpha):
U, s, Vt = linalg.svd(X, full_matrices=False)
idx = s > 1e-15 # same default value as scipy.linalg.pinv
s_nnz = s[idx][:, np.newaxis]
UTy = np.dot(U.T, y)
d = np.zeros((s.size, alpha.size))
d[idx] = s_nnz / (s_nnz ** 2 + alpha)
d_UT_y = d * UTy
return np.dot(Vt.T, d_UT_y).T
def ridge_regression(X, y, alpha, sample_weight=None, solver='auto',
max_iter=None, tol=1e-3, verbose=0, random_state=None,
return_n_iter=False, return_intercept=False):
"""Solve the ridge equation by the method of normal equations.
Read more in the :ref:`User Guide <ridge_regression>`.
Parameters
----------
X : {array-like, sparse matrix, LinearOperator},
shape = [n_samples, n_features]
Training data
y : array-like, shape = [n_samples] or [n_samples, n_targets]
Target values
alpha : {float, array-like},
shape = [n_targets] if array-like
The l_2 penalty to be used. If an array is passed, penalties are
assumed to be specific to targets
max_iter : int, optional
Maximum number of iterations for conjugate gradient solver.
For 'sparse_cg' and 'lsqr' solvers, the default value is determined
by scipy.sparse.linalg. For 'sag' solver, the default value is 1000.
sample_weight : float or numpy array of shape [n_samples]
Individual weights for each sample. If sample_weight is not None and
solver='auto', the solver will be set to 'cholesky'.
.. versionadded:: 0.17
solver : {'auto', 'svd', 'cholesky', 'lsqr', 'sparse_cg'}
Solver to use in the computational routines:
- 'auto' chooses the solver automatically based on the type of data.
- 'svd' uses a Singular Value Decomposition of X to compute the Ridge
coefficients. More stable for singular matrices than
'cholesky'.
- 'cholesky' uses the standard scipy.linalg.solve function to
obtain a closed-form solution via a Cholesky decomposition of
dot(X.T, X)
- 'sparse_cg' uses the conjugate gradient solver as found in
scipy.sparse.linalg.cg. As an iterative algorithm, this solver is
more appropriate than 'cholesky' for large-scale data
(possibility to set `tol` and `max_iter`).
- 'lsqr' uses the dedicated regularized least-squares routine
scipy.sparse.linalg.lsqr. It is the fatest but may not be available
in old scipy versions. It also uses an iterative procedure.
- 'sag' uses a Stochastic Average Gradient descent. It also uses an
iterative procedure, and is often faster than other solvers when
both n_samples and n_features are large. Note that 'sag' fast
convergence is only guaranteed on features with approximately the
same scale. You can preprocess the data with a scaler from
sklearn.preprocessing.
All last four solvers support both dense and sparse data. However,
only 'sag' supports sparse input when `fit_intercept` is True.
.. versionadded:: 0.17
Stochastic Average Gradient descent solver.
tol : float
Precision of the solution.
verbose : int
Verbosity level. Setting verbose > 0 will display additional
information depending on the solver used.
random_state : int seed, RandomState instance, or None (default)
The seed of the pseudo random number generator to use when
shuffling the data. Used only in 'sag' solver.
return_n_iter : boolean, default False
If True, the method also returns `n_iter`, the actual number of
iteration performed by the solver.
.. versionadded:: 0.17
return_intercept : boolean, default False
If True and if X is sparse, the method also returns the intercept,
and the solver is automatically changed to 'sag'. This is only a
temporary fix for fitting the intercept with sparse data. For dense
data, use sklearn.linear_model._preprocess_data before your regression.
.. versionadded:: 0.17
Returns
-------
coef : array, shape = [n_features] or [n_targets, n_features]
Weight vector(s).
n_iter : int, optional
The actual number of iteration performed by the solver.
Only returned if `return_n_iter` is True.
intercept : float or array, shape = [n_targets]
The intercept of the model. Only returned if `return_intercept`
is True and if X is a scipy sparse array.
Notes
-----
This function won't compute the intercept.
"""
if return_intercept and sparse.issparse(X) and solver != 'sag':
if solver != 'auto':
warnings.warn("In Ridge, only 'sag' solver can currently fit the "
"intercept when X is sparse. Solver has been "
"automatically changed into 'sag'.")
solver = 'sag'
# SAG needs X and y columns to be C-contiguous and np.float64
if solver == 'sag':
X = check_array(X, accept_sparse=['csr'],
dtype=np.float64, order='C')
y = check_array(y, dtype=np.float64, ensure_2d=False, order='F')
else:
X = check_array(X, accept_sparse=['csr', 'csc', 'coo'],
dtype=np.float64)
y = check_array(y, dtype='numeric', ensure_2d=False)
check_consistent_length(X, y)
n_samples, n_features = X.shape
if y.ndim > 2:
raise ValueError("Target y has the wrong shape %s" % str(y.shape))
ravel = False
if y.ndim == 1:
y = y.reshape(-1, 1)
ravel = True
n_samples_, n_targets = y.shape
if n_samples != n_samples_:
raise ValueError("Number of samples in X and y does not correspond:"
" %d != %d" % (n_samples, n_samples_))
has_sw = sample_weight is not None
if solver == 'auto':
# cholesky if it's a dense array and cg in any other case
if not sparse.issparse(X) or has_sw:
solver = 'cholesky'
else:
solver = 'sparse_cg'
elif solver == 'lsqr' and not hasattr(sp_linalg, 'lsqr'):
warnings.warn("""lsqr not available on this machine, falling back
to sparse_cg.""")
solver = 'sparse_cg'
if has_sw:
if np.atleast_1d(sample_weight).ndim > 1:
raise ValueError("Sample weights must be 1D array or scalar")
if solver != 'sag':
# SAG supports sample_weight directly. For other solvers,
# we implement sample_weight via a simple rescaling.
X, y = _rescale_data(X, y, sample_weight)
# There should be either 1 or n_targets penalties
alpha = np.asarray(alpha).ravel()
if alpha.size not in [1, n_targets]:
raise ValueError("Number of targets and number of penalties "
"do not correspond: %d != %d"
% (alpha.size, n_targets))
if alpha.size == 1 and n_targets > 1:
alpha = np.repeat(alpha, n_targets)
if solver not in ('sparse_cg', 'cholesky', 'svd', 'lsqr', 'sag'):
raise ValueError('Solver %s not understood' % solver)
n_iter = None
if solver == 'sparse_cg':
coef = _solve_sparse_cg(X, y, alpha, max_iter, tol, verbose)
elif solver == 'lsqr':
coef, n_iter = _solve_lsqr(X, y, alpha, max_iter, tol)
elif solver == 'cholesky':
if n_features > n_samples:
K = safe_sparse_dot(X, X.T, dense_output=True)
try:
dual_coef = _solve_cholesky_kernel(K, y, alpha)
coef = safe_sparse_dot(X.T, dual_coef, dense_output=True).T
except linalg.LinAlgError:
# use SVD solver if matrix is singular
solver = 'svd'
else:
try:
coef = _solve_cholesky(X, y, alpha)
except linalg.LinAlgError:
# use SVD solver if matrix is singular
solver = 'svd'
elif solver == 'sag':
# precompute max_squared_sum for all targets
max_squared_sum = row_norms(X, squared=True).max()
coef = np.empty((y.shape[1], n_features))
n_iter = np.empty(y.shape[1], dtype=np.int32)
intercept = np.zeros((y.shape[1], ))
for i, (alpha_i, target) in enumerate(zip(alpha, y.T)):
init = {'coef': np.zeros((n_features + int(return_intercept), 1))}
coef_, n_iter_, _ = sag_solver(
X, target.ravel(), sample_weight, 'squared', alpha_i,
max_iter, tol, verbose, random_state, False, max_squared_sum,
init)
if return_intercept:
coef[i] = coef_[:-1]
intercept[i] = coef_[-1]
else:
coef[i] = coef_
n_iter[i] = n_iter_
if intercept.shape[0] == 1:
intercept = intercept[0]
coef = np.asarray(coef)
if solver == 'svd':
if sparse.issparse(X):
raise TypeError('SVD solver does not support sparse'
' inputs currently')
coef = _solve_svd(X, y, alpha)
if ravel:
# When y was passed as a 1d-array, we flatten the coefficients.
coef = coef.ravel()
if return_n_iter and return_intercept:
return coef, n_iter, intercept
elif return_intercept:
return coef, intercept
elif return_n_iter:
return coef, n_iter
else:
return coef
class _BaseRidge(six.with_metaclass(ABCMeta, LinearModel)):
@abstractmethod
def __init__(self, alpha=1.0, fit_intercept=True, normalize=False,
copy_X=True, max_iter=None, tol=1e-3, solver="auto",
random_state=None):
self.alpha = alpha
self.fit_intercept = fit_intercept
self.normalize = normalize
self.copy_X = copy_X
self.max_iter = max_iter
self.tol = tol
self.solver = solver
self.random_state = random_state
def fit(self, X, y, sample_weight=None):
X, y = check_X_y(X, y, ['csr', 'csc', 'coo'], dtype=np.float64,
multi_output=True, y_numeric=True)
if ((sample_weight is not None) and
np.atleast_1d(sample_weight).ndim > 1):
raise ValueError("Sample weights must be 1D array or scalar")
X, y, X_offset, y_offset, X_scale = self._preprocess_data(
X, y, self.fit_intercept, self.normalize, self.copy_X,
sample_weight=sample_weight)
# temporary fix for fitting the intercept with sparse data using 'sag'
if sparse.issparse(X) and self.fit_intercept:
self.coef_, self.n_iter_, self.intercept_ = ridge_regression(
X, y, alpha=self.alpha, sample_weight=sample_weight,
max_iter=self.max_iter, tol=self.tol, solver=self.solver,
random_state=self.random_state, return_n_iter=True,
return_intercept=True)
self.intercept_ += y_offset
else:
self.coef_, self.n_iter_ = ridge_regression(
X, y, alpha=self.alpha, sample_weight=sample_weight,
max_iter=self.max_iter, tol=self.tol, solver=self.solver,
random_state=self.random_state, return_n_iter=True,
return_intercept=False)
self._set_intercept(X_offset, y_offset, X_scale)
return self
class Ridge(_BaseRidge, RegressorMixin):
"""Linear least squares with l2 regularization.
This model solves a regression model where the loss function is
the linear least squares function and regularization is given by
the l2-norm. Also known as Ridge Regression or Tikhonov regularization.
This estimator has built-in support for multi-variate regression
(i.e., when y is a 2d-array of shape [n_samples, n_targets]).
Read more in the :ref:`User Guide <ridge_regression>`.
Parameters
----------
alpha : {float, array-like}, shape (n_targets)
Small positive values of alpha improve the conditioning of the problem
and reduce the variance of the estimates. Alpha corresponds to
``C^-1`` in other linear models such as LogisticRegression or
LinearSVC. If an array is passed, penalties are assumed to be specific
to the targets. Hence they must correspond in number.
copy_X : boolean, optional, default True
If True, X will be copied; else, it may be overwritten.
fit_intercept : boolean
Whether to calculate the intercept for this model. If set
to false, no intercept will be used in calculations
(e.g. data is expected to be already centered).
max_iter : int, optional
Maximum number of iterations for conjugate gradient solver.
For 'sparse_cg' and 'lsqr' solvers, the default value is determined
by scipy.sparse.linalg. For 'sag' solver, the default value is 1000.
normalize : boolean, optional, default False
If True, the regressors X will be normalized before regression.
This parameter is ignored when `fit_intercept` is set to False.
When the regressors are normalized, note that this makes the
hyperparameters learnt more robust and almost independent of the number
of samples. The same property is not valid for standardized data.
However, if you wish to standardize, please use
`preprocessing.StandardScaler` before calling `fit` on an estimator
with `normalize=False`.
solver : {'auto', 'svd', 'cholesky', 'lsqr', 'sparse_cg', 'sag'}
Solver to use in the computational routines:
- 'auto' chooses the solver automatically based on the type of data.
- 'svd' uses a Singular Value Decomposition of X to compute the Ridge
coefficients. More stable for singular matrices than
'cholesky'.
- 'cholesky' uses the standard scipy.linalg.solve function to
obtain a closed-form solution.
- 'sparse_cg' uses the conjugate gradient solver as found in
scipy.sparse.linalg.cg. As an iterative algorithm, this solver is
more appropriate than 'cholesky' for large-scale data
(possibility to set `tol` and `max_iter`).
- 'lsqr' uses the dedicated regularized least-squares routine
scipy.sparse.linalg.lsqr. It is the fastest but may not be available
in old scipy versions. It also uses an iterative procedure.
- 'sag' uses a Stochastic Average Gradient descent. It also uses an
iterative procedure, and is often faster than other solvers when
both n_samples and n_features are large. Note that 'sag' fast
convergence is only guaranteed on features with approximately the
same scale. You can preprocess the data with a scaler from
sklearn.preprocessing.
All last four solvers support both dense and sparse data. However,
only 'sag' supports sparse input when `fit_intercept` is True.
.. versionadded:: 0.17
Stochastic Average Gradient descent solver.
tol : float
Precision of the solution.
random_state : int seed, RandomState instance, or None (default)
The seed of the pseudo random number generator to use when
shuffling the data. Used only in 'sag' solver.
.. versionadded:: 0.17
*random_state* to support Stochastic Average Gradient.
Attributes
----------
coef_ : array, shape (n_features,) or (n_targets, n_features)
Weight vector(s).
intercept_ : float | array, shape = (n_targets,)
Independent term in decision function. Set to 0.0 if
``fit_intercept = False``.
n_iter_ : array or None, shape (n_targets,)
Actual number of iterations for each target. Available only for
sag and lsqr solvers. Other solvers will return None.
.. versionadded:: 0.17
See also
--------
RidgeClassifier, RidgeCV, :func:`sklearn.kernel_ridge.KernelRidge`
Examples
--------
>>> from sklearn.linear_model import Ridge
>>> import numpy as np
>>> n_samples, n_features = 10, 5
>>> np.random.seed(0)
>>> y = np.random.randn(n_samples)
>>> X = np.random.randn(n_samples, n_features)
>>> clf = Ridge(alpha=1.0)
>>> clf.fit(X, y) # doctest: +NORMALIZE_WHITESPACE
Ridge(alpha=1.0, copy_X=True, fit_intercept=True, max_iter=None,
normalize=False, random_state=None, solver='auto', tol=0.001)
"""
def __init__(self, alpha=1.0, fit_intercept=True, normalize=False,
copy_X=True, max_iter=None, tol=1e-3, solver="auto",
random_state=None):
super(Ridge, self).__init__(alpha=alpha, fit_intercept=fit_intercept,
normalize=normalize, copy_X=copy_X,
max_iter=max_iter, tol=tol, solver=solver,
random_state=random_state)
def fit(self, X, y, sample_weight=None):
"""Fit Ridge regression model
Parameters
----------
X : {array-like, sparse matrix}, shape = [n_samples, n_features]
Training data
y : array-like, shape = [n_samples] or [n_samples, n_targets]
Target values
sample_weight : float or numpy array of shape [n_samples]
Individual weights for each sample
Returns
-------
self : returns an instance of self.
"""
return super(Ridge, self).fit(X, y, sample_weight=sample_weight)
class RidgeClassifier(LinearClassifierMixin, _BaseRidge):
"""Classifier using Ridge regression.
Read more in the :ref:`User Guide <ridge_regression>`.
Parameters
----------
alpha : float
Small positive values of alpha improve the conditioning of the problem
and reduce the variance of the estimates. Alpha corresponds to
``C^-1`` in other linear models such as LogisticRegression or
LinearSVC.
class_weight : dict or 'balanced', optional
Weights associated with classes in the form ``{class_label: weight}``.
If not given, all classes are supposed to have weight one.
The "balanced" mode uses the values of y to automatically adjust
weights inversely proportional to class frequencies in the input data
as ``n_samples / (n_classes * np.bincount(y))``
copy_X : boolean, optional, default True
If True, X will be copied; else, it may be overwritten.
fit_intercept : boolean
Whether to calculate the intercept for this model. If set to false, no
intercept will be used in calculations (e.g. data is expected to be
already centered).
max_iter : int, optional
Maximum number of iterations for conjugate gradient solver.
The default value is determined by scipy.sparse.linalg.
normalize : boolean, optional, default False
If True, the regressors X will be normalized before regression.
This parameter is ignored when `fit_intercept` is set to False.
When the regressors are normalized, note that this makes the
hyperparameters learnt more robust and almost independent of the number
of samples. The same property is not valid for standardized data.
However, if you wish to standardize, please use
`preprocessing.StandardScaler` before calling `fit` on an estimator
with `normalize=False`.
solver : {'auto', 'svd', 'cholesky', 'lsqr', 'sparse_cg', 'sag'}
Solver to use in the computational routines:
- 'auto' chooses the solver automatically based on the type of data.
- 'svd' uses a Singular Value Decomposition of X to compute the Ridge
coefficients. More stable for singular matrices than
'cholesky'.
- 'cholesky' uses the standard scipy.linalg.solve function to
obtain a closed-form solution.
- 'sparse_cg' uses the conjugate gradient solver as found in
scipy.sparse.linalg.cg. As an iterative algorithm, this solver is
more appropriate than 'cholesky' for large-scale data
(possibility to set `tol` and `max_iter`).
- 'lsqr' uses the dedicated regularized least-squares routine
scipy.sparse.linalg.lsqr. It is the fastest but may not be available
in old scipy versions. It also uses an iterative procedure.
- 'sag' uses a Stochastic Average Gradient descent. It also uses an
iterative procedure, and is faster than other solvers when both
n_samples and n_features are large.
.. versionadded:: 0.17
Stochastic Average Gradient descent solver.
tol : float
Precision of the solution.
random_state : int seed, RandomState instance, or None (default)
The seed of the pseudo random number generator to use when
shuffling the data. Used in 'sag' solver.
Attributes
----------
coef_ : array, shape (n_features,) or (n_classes, n_features)
Weight vector(s).
intercept_ : float | array, shape = (n_targets,)
Independent term in decision function. Set to 0.0 if
``fit_intercept = False``.
n_iter_ : array or None, shape (n_targets,)
Actual number of iterations for each target. Available only for
sag and lsqr solvers. Other solvers will return None.
See also
--------
Ridge, RidgeClassifierCV
Notes
-----
For multi-class classification, n_class classifiers are trained in
a one-versus-all approach. Concretely, this is implemented by taking
advantage of the multi-variate response support in Ridge.
"""
def __init__(self, alpha=1.0, fit_intercept=True, normalize=False,
copy_X=True, max_iter=None, tol=1e-3, class_weight=None,
solver="auto", random_state=None):
super(RidgeClassifier, self).__init__(
alpha=alpha, fit_intercept=fit_intercept, normalize=normalize,
copy_X=copy_X, max_iter=max_iter, tol=tol, solver=solver,
random_state=random_state)
self.class_weight = class_weight
def fit(self, X, y, sample_weight=None):
"""Fit Ridge regression model.
Parameters
----------
X : {array-like, sparse matrix}, shape = [n_samples,n_features]
Training data
y : array-like, shape = [n_samples]
Target values
sample_weight : float or numpy array of shape (n_samples,)
Sample weight.
.. versionadded:: 0.17
*sample_weight* support to Classifier.
Returns
-------
self : returns an instance of self.
"""
self._label_binarizer = LabelBinarizer(pos_label=1, neg_label=-1)
Y = self._label_binarizer.fit_transform(y)
if not self._label_binarizer.y_type_.startswith('multilabel'):
y = column_or_1d(y, warn=True)
else:
# we don't (yet) support multi-label classification in Ridge
raise ValueError(
"%s doesn't support multi-label classification" % (
self.__class__.__name__))
if self.class_weight:
if sample_weight is None:
sample_weight = 1.
# modify the sample weights with the corresponding class weight
sample_weight = (sample_weight *
compute_sample_weight(self.class_weight, y))
super(RidgeClassifier, self).fit(X, Y, sample_weight=sample_weight)
return self
@property
def classes_(self):
return self._label_binarizer.classes_
class _RidgeGCV(LinearModel):
"""Ridge regression with built-in Generalized Cross-Validation
It allows efficient Leave-One-Out cross-validation.
This class is not intended to be used directly. Use RidgeCV instead.
Notes
-----
We want to solve (K + alpha*Id)c = y,
where K = X X^T is the kernel matrix.
Let G = (K + alpha*Id)^-1.
Dual solution: c = Gy
Primal solution: w = X^T c
Compute eigendecomposition K = Q V Q^T.
Then G = Q (V + alpha*Id)^-1 Q^T,
where (V + alpha*Id) is diagonal.
It is thus inexpensive to inverse for many alphas.
Let loov be the vector of prediction values for each example
when the model was fitted with all examples but this example.
loov = (KGY - diag(KG)Y) / diag(I-KG)
Let looe be the vector of prediction errors for each example
when the model was fitted with all examples but this example.
looe = y - loov = c / diag(G)
References
----------
http://cbcl.mit.edu/projects/cbcl/publications/ps/MIT-CSAIL-TR-2007-025.pdf
http://www.mit.edu/~9.520/spring07/Classes/rlsslides.pdf
"""
def __init__(self, alphas=(0.1, 1.0, 10.0),
fit_intercept=True, normalize=False,
scoring=None, copy_X=True,
gcv_mode=None, store_cv_values=False):
self.alphas = np.asarray(alphas)
self.fit_intercept = fit_intercept
self.normalize = normalize
self.scoring = scoring
self.copy_X = copy_X
self.gcv_mode = gcv_mode
self.store_cv_values = store_cv_values
def _pre_compute(self, X, y):
# even if X is very sparse, K is usually very dense
K = safe_sparse_dot(X, X.T, dense_output=True)
v, Q = linalg.eigh(K)
QT_y = np.dot(Q.T, y)
return v, Q, QT_y
def _decomp_diag(self, v_prime, Q):
# compute diagonal of the matrix: dot(Q, dot(diag(v_prime), Q^T))
return (v_prime * Q ** 2).sum(axis=-1)
def _diag_dot(self, D, B):
# compute dot(diag(D), B)
if len(B.shape) > 1:
# handle case where B is > 1-d
D = D[(slice(None), ) + (np.newaxis, ) * (len(B.shape) - 1)]
return D * B
def _errors_and_values_helper(self, alpha, y, v, Q, QT_y):
"""Helper function to avoid code duplication between self._errors and
self._values.
Notes
-----
We don't construct matrix G, instead compute action on y & diagonal.
"""
w = 1.0 / (v + alpha)
c = np.dot(Q, self._diag_dot(w, QT_y))
G_diag = self._decomp_diag(w, Q)
# handle case where y is 2-d
if len(y.shape) != 1:
G_diag = G_diag[:, np.newaxis]
return G_diag, c
def _errors(self, alpha, y, v, Q, QT_y):
G_diag, c = self._errors_and_values_helper(alpha, y, v, Q, QT_y)
return (c / G_diag) ** 2, c
def _values(self, alpha, y, v, Q, QT_y):
G_diag, c = self._errors_and_values_helper(alpha, y, v, Q, QT_y)
return y - (c / G_diag), c
def _pre_compute_svd(self, X, y):
if sparse.issparse(X):
raise TypeError("SVD not supported for sparse matrices")
U, s, _ = linalg.svd(X, full_matrices=0)
v = s ** 2
UT_y = np.dot(U.T, y)
return v, U, UT_y
def _errors_and_values_svd_helper(self, alpha, y, v, U, UT_y):
"""Helper function to avoid code duplication between self._errors_svd
and self._values_svd.
"""
w = ((v + alpha) ** -1) - (alpha ** -1)
c = np.dot(U, self._diag_dot(w, UT_y)) + (alpha ** -1) * y
G_diag = self._decomp_diag(w, U) + (alpha ** -1)
if len(y.shape) != 1:
# handle case where y is 2-d
G_diag = G_diag[:, np.newaxis]
return G_diag, c
def _errors_svd(self, alpha, y, v, U, UT_y):
G_diag, c = self._errors_and_values_svd_helper(alpha, y, v, U, UT_y)
return (c / G_diag) ** 2, c
def _values_svd(self, alpha, y, v, U, UT_y):
G_diag, c = self._errors_and_values_svd_helper(alpha, y, v, U, UT_y)
return y - (c / G_diag), c
def fit(self, X, y, sample_weight=None):
"""Fit Ridge regression model
Parameters
----------
X : {array-like, sparse matrix}, shape = [n_samples, n_features]
Training data
y : array-like, shape = [n_samples] or [n_samples, n_targets]
Target values
sample_weight : float or array-like of shape [n_samples]
Sample weight
Returns
-------
self : Returns self.
"""
X, y = check_X_y(X, y, ['csr', 'csc', 'coo'], dtype=np.float64,
multi_output=True, y_numeric=True)
n_samples, n_features = X.shape
X, y, X_offset, y_offset, X_scale = LinearModel._preprocess_data(
X, y, self.fit_intercept, self.normalize, self.copy_X,
sample_weight=sample_weight)
gcv_mode = self.gcv_mode
with_sw = len(np.shape(sample_weight))
if gcv_mode is None or gcv_mode == 'auto':
if sparse.issparse(X) or n_features > n_samples or with_sw:
gcv_mode = 'eigen'
else:
gcv_mode = 'svd'
elif gcv_mode == "svd" and with_sw:
# FIXME non-uniform sample weights not yet supported
warnings.warn("non-uniform sample weights unsupported for svd, "
"forcing usage of eigen")
gcv_mode = 'eigen'
if gcv_mode == 'eigen':
_pre_compute = self._pre_compute
_errors = self._errors
_values = self._values
elif gcv_mode == 'svd':
# assert n_samples >= n_features
_pre_compute = self._pre_compute_svd
_errors = self._errors_svd
_values = self._values_svd
else:
raise ValueError('bad gcv_mode "%s"' % gcv_mode)
v, Q, QT_y = _pre_compute(X, y)
n_y = 1 if len(y.shape) == 1 else y.shape[1]
cv_values = np.zeros((n_samples * n_y, len(self.alphas)))
C = []
scorer = check_scoring(self, scoring=self.scoring, allow_none=True)
error = scorer is None
for i, alpha in enumerate(self.alphas):
weighted_alpha = (sample_weight * alpha
if sample_weight is not None
else alpha)
if error:
out, c = _errors(weighted_alpha, y, v, Q, QT_y)
else:
out, c = _values(weighted_alpha, y, v, Q, QT_y)
cv_values[:, i] = out.ravel()
C.append(c)
if error:
best = cv_values.mean(axis=0).argmin()
else:
# The scorer want an object that will make the predictions but
# they are already computed efficiently by _RidgeGCV. This
# identity_estimator will just return them
def identity_estimator():
pass
identity_estimator.decision_function = lambda y_predict: y_predict
identity_estimator.predict = lambda y_predict: y_predict
out = [scorer(identity_estimator, y.ravel(), cv_values[:, i])
for i in range(len(self.alphas))]
best = np.argmax(out)
self.alpha_ = self.alphas[best]
self.dual_coef_ = C[best]
self.coef_ = safe_sparse_dot(self.dual_coef_.T, X)
self._set_intercept(X_offset, y_offset, X_scale)
if self.store_cv_values:
if len(y.shape) == 1:
cv_values_shape = n_samples, len(self.alphas)
else:
cv_values_shape = n_samples, n_y, len(self.alphas)
self.cv_values_ = cv_values.reshape(cv_values_shape)
return self
class _BaseRidgeCV(LinearModel):
def __init__(self, alphas=(0.1, 1.0, 10.0),
fit_intercept=True, normalize=False, scoring=None,
cv=None, gcv_mode=None,
store_cv_values=False):
self.alphas = alphas
self.fit_intercept = fit_intercept
self.normalize = normalize
self.scoring = scoring
self.cv = cv
self.gcv_mode = gcv_mode
self.store_cv_values = store_cv_values
def fit(self, X, y, sample_weight=None):
"""Fit Ridge regression model
Parameters
----------
X : array-like, shape = [n_samples, n_features]
Training data
y : array-like, shape = [n_samples] or [n_samples, n_targets]
Target values
sample_weight : float or array-like of shape [n_samples]
Sample weight
Returns
-------
self : Returns self.
"""
if self.cv is None:
estimator = _RidgeGCV(self.alphas,
fit_intercept=self.fit_intercept,
normalize=self.normalize,
scoring=self.scoring,
gcv_mode=self.gcv_mode,
store_cv_values=self.store_cv_values)
estimator.fit(X, y, sample_weight=sample_weight)
self.alpha_ = estimator.alpha_
if self.store_cv_values:
self.cv_values_ = estimator.cv_values_
else:
if self.store_cv_values:
raise ValueError("cv!=None and store_cv_values=True "
" are incompatible")
parameters = {'alpha': self.alphas}
fit_params = {'sample_weight': sample_weight}
gs = GridSearchCV(Ridge(fit_intercept=self.fit_intercept),
parameters, fit_params=fit_params, cv=self.cv)
gs.fit(X, y)
estimator = gs.best_estimator_
self.alpha_ = gs.best_estimator_.alpha
self.coef_ = estimator.coef_
self.intercept_ = estimator.intercept_
return self
class RidgeCV(_BaseRidgeCV, RegressorMixin):
"""Ridge regression with built-in cross-validation.
By default, it performs Generalized Cross-Validation, which is a form of
efficient Leave-One-Out cross-validation.
Read more in the :ref:`User Guide <ridge_regression>`.
Parameters
----------
alphas : numpy array of shape [n_alphas]
Array of alpha values to try.
Small positive values of alpha improve the conditioning of the
problem and reduce the variance of the estimates.
Alpha corresponds to ``C^-1`` in other linear models such as
LogisticRegression or LinearSVC.
fit_intercept : boolean
Whether to calculate the intercept for this model. If set
to false, no intercept will be used in calculations
(e.g. data is expected to be already centered).
normalize : boolean, optional, default False
If True, the regressors X will be normalized before regression.
This parameter is ignored when `fit_intercept` is set to False.
When the regressors are normalized, note that this makes the
hyperparameters learnt more robust and almost independent of the number
of samples. The same property is not valid for standardized data.
However, if you wish to standardize, please use
`preprocessing.StandardScaler` before calling `fit` on an estimator
with `normalize=False`.
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)``.
cv : int, cross-validation generator or an iterable, optional
Determines the cross-validation splitting strategy.
Possible inputs for cv are:
- None, to use the efficient Leave-One-Out cross-validation
- integer, to specify the number of folds.
- An object to be used as a cross-validation generator.
- An iterable yielding train/test splits.
For integer/None inputs, if ``y`` is binary or multiclass,
:class:`StratifiedKFold` used, else, :class:`KFold` is used.
Refer :ref:`User Guide <cross_validation>` for the various
cross-validation strategies that can be used here.
gcv_mode : {None, 'auto', 'svd', eigen'}, optional
Flag indicating which strategy to use when performing
Generalized Cross-Validation. Options are::
'auto' : use svd if n_samples > n_features or when X is a sparse
matrix, otherwise use eigen
'svd' : force computation via singular value decomposition of X
(does not work for sparse matrices)
'eigen' : force computation via eigendecomposition of X^T X
The 'auto' mode is the default and is intended to pick the cheaper
option of the two depending upon the shape and format of the training
data.
store_cv_values : boolean, default=False
Flag indicating if the cross-validation values corresponding to
each alpha should be stored in the `cv_values_` attribute (see
below). This flag is only compatible with `cv=None` (i.e. using
Generalized Cross-Validation).
Attributes
----------
cv_values_ : array, shape = [n_samples, n_alphas] or \
shape = [n_samples, n_targets, n_alphas], optional
Cross-validation values for each alpha (if `store_cv_values=True` and \
`cv=None`). After `fit()` has been called, this attribute will \
contain the mean squared errors (by default) or the values of the \
`{loss,score}_func` function (if provided in the constructor).
coef_ : array, shape = [n_features] or [n_targets, n_features]
Weight vector(s).
intercept_ : float | array, shape = (n_targets,)
Independent term in decision function. Set to 0.0 if
``fit_intercept = False``.
alpha_ : float
Estimated regularization parameter.
See also
--------
Ridge: Ridge regression
RidgeClassifier: Ridge classifier
RidgeClassifierCV: Ridge classifier with built-in cross validation
"""
pass
class RidgeClassifierCV(LinearClassifierMixin, _BaseRidgeCV):
"""Ridge classifier with built-in cross-validation.
By default, it performs Generalized Cross-Validation, which is a form of
efficient Leave-One-Out cross-validation. Currently, only the n_features >
n_samples case is handled efficiently.
Read more in the :ref:`User Guide <ridge_regression>`.
Parameters
----------
alphas : numpy array of shape [n_alphas]
Array of alpha values to try.
Small positive values of alpha improve the conditioning of the
problem and reduce the variance of the estimates.
Alpha corresponds to ``C^-1`` in other linear models such as
LogisticRegression or LinearSVC.
fit_intercept : boolean
Whether to calculate the intercept for this model. If set
to false, no intercept will be used in calculations
(e.g. data is expected to be already centered).
normalize : boolean, optional, default False
If True, the regressors X will be normalized before regression.
This parameter is ignored when `fit_intercept` is set to False.
When the regressors are normalized, note that this makes the
hyperparameters learnt more robust and almost independent of the number
of samples. The same property is not valid for standardized data.
However, if you wish to standardize, please use
`preprocessing.StandardScaler` before calling `fit` on an estimator
with `normalize=False`.
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)``.
cv : int, cross-validation generator or an iterable, optional
Determines the cross-validation splitting strategy.
Possible inputs for cv are:
- None, to use the efficient Leave-One-Out cross-validation
- integer, to specify the number of folds.
- An object to be used as a cross-validation generator.
- An iterable yielding train/test splits.
Refer :ref:`User Guide <cross_validation>` for the various
cross-validation strategies that can be used here.
class_weight : dict or 'balanced', optional
Weights associated with classes in the form ``{class_label: weight}``.
If not given, all classes are supposed to have weight one.
The "balanced" mode uses the values of y to automatically adjust
weights inversely proportional to class frequencies in the input data
as ``n_samples / (n_classes * np.bincount(y))``
Attributes
----------
cv_values_ : array, shape = [n_samples, n_alphas] or \
shape = [n_samples, n_responses, n_alphas], optional
Cross-validation values for each alpha (if `store_cv_values=True` and
`cv=None`). After `fit()` has been called, this attribute will contain \
the mean squared errors (by default) or the values of the \
`{loss,score}_func` function (if provided in the constructor).
coef_ : array, shape = [n_features] or [n_targets, n_features]
Weight vector(s).
intercept_ : float | array, shape = (n_targets,)
Independent term in decision function. Set to 0.0 if
``fit_intercept = False``.
alpha_ : float
Estimated regularization parameter
See also
--------
Ridge: Ridge regression
RidgeClassifier: Ridge classifier
RidgeCV: Ridge regression with built-in cross validation
Notes
-----
For multi-class classification, n_class classifiers are trained in
a one-versus-all approach. Concretely, this is implemented by taking
advantage of the multi-variate response support in Ridge.
"""
def __init__(self, alphas=(0.1, 1.0, 10.0), fit_intercept=True,
normalize=False, scoring=None, cv=None, class_weight=None):
super(RidgeClassifierCV, self).__init__(
alphas=alphas, fit_intercept=fit_intercept, normalize=normalize,
scoring=scoring, cv=cv)
self.class_weight = class_weight
def fit(self, X, y, sample_weight=None):
"""Fit the ridge classifier.
Parameters
----------
X : array-like, shape (n_samples, n_features)
Training vectors, where n_samples is the number of samples
and n_features is the number of features.
y : array-like, shape (n_samples,)
Target values.
sample_weight : float or numpy array of shape (n_samples,)
Sample weight.
Returns
-------
self : object
Returns self.
"""
self._label_binarizer = LabelBinarizer(pos_label=1, neg_label=-1)
Y = self._label_binarizer.fit_transform(y)
if not self._label_binarizer.y_type_.startswith('multilabel'):
y = column_or_1d(y, warn=True)
if self.class_weight:
if sample_weight is None:
sample_weight = 1.
# modify the sample weights with the corresponding class weight
sample_weight = (sample_weight *
compute_sample_weight(self.class_weight, y))
_BaseRidgeCV.fit(self, X, Y, sample_weight=sample_weight)
return self
@property
def classes_(self):
return self._label_binarizer.classes_