755 lines
27 KiB
Python
755 lines
27 KiB
Python
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"""Gaussian Mixture Model."""
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# Author: Wei Xue <xuewei4d@gmail.com>
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# Modified by Thierry Guillemot <thierry.guillemot.work@gmail.com>
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# License: BSD 3 clause
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import numpy as np
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from scipy import linalg
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from ._base import BaseMixture, _check_shape
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from ..utils import check_array
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from ..utils.extmath import row_norms
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from ..utils.validation import _deprecate_positional_args
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###############################################################################
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# Gaussian mixture shape checkers used by the GaussianMixture class
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def _check_weights(weights, n_components):
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"""Check the user provided 'weights'.
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Parameters
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----------
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weights : array-like, shape (n_components,)
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The proportions of components of each mixture.
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n_components : int
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Number of components.
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Returns
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-------
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weights : array, shape (n_components,)
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"""
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weights = check_array(weights, dtype=[np.float64, np.float32],
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ensure_2d=False)
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_check_shape(weights, (n_components,), 'weights')
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# check range
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if (any(np.less(weights, 0.)) or
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any(np.greater(weights, 1.))):
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raise ValueError("The parameter 'weights' should be in the range "
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"[0, 1], but got max value %.5f, min value %.5f"
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% (np.min(weights), np.max(weights)))
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# check normalization
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if not np.allclose(np.abs(1. - np.sum(weights)), 0.):
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raise ValueError("The parameter 'weights' should be normalized, "
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"but got sum(weights) = %.5f" % np.sum(weights))
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return weights
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def _check_means(means, n_components, n_features):
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"""Validate the provided 'means'.
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Parameters
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----------
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means : array-like, shape (n_components, n_features)
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The centers of the current components.
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n_components : int
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Number of components.
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n_features : int
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Number of features.
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Returns
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-------
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means : array, (n_components, n_features)
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"""
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means = check_array(means, dtype=[np.float64, np.float32], ensure_2d=False)
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_check_shape(means, (n_components, n_features), 'means')
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return means
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def _check_precision_positivity(precision, covariance_type):
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"""Check a precision vector is positive-definite."""
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if np.any(np.less_equal(precision, 0.0)):
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raise ValueError("'%s precision' should be "
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"positive" % covariance_type)
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def _check_precision_matrix(precision, covariance_type):
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"""Check a precision matrix is symmetric and positive-definite."""
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if not (np.allclose(precision, precision.T) and
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np.all(linalg.eigvalsh(precision) > 0.)):
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raise ValueError("'%s precision' should be symmetric, "
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"positive-definite" % covariance_type)
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def _check_precisions_full(precisions, covariance_type):
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"""Check the precision matrices are symmetric and positive-definite."""
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for prec in precisions:
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_check_precision_matrix(prec, covariance_type)
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def _check_precisions(precisions, covariance_type, n_components, n_features):
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"""Validate user provided precisions.
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Parameters
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----------
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precisions : array-like
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'full' : shape of (n_components, n_features, n_features)
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'tied' : shape of (n_features, n_features)
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'diag' : shape of (n_components, n_features)
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'spherical' : shape of (n_components,)
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covariance_type : string
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n_components : int
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Number of components.
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n_features : int
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Number of features.
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Returns
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-------
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precisions : array
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"""
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precisions = check_array(precisions, dtype=[np.float64, np.float32],
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ensure_2d=False,
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allow_nd=covariance_type == 'full')
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precisions_shape = {'full': (n_components, n_features, n_features),
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'tied': (n_features, n_features),
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'diag': (n_components, n_features),
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'spherical': (n_components,)}
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_check_shape(precisions, precisions_shape[covariance_type],
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'%s precision' % covariance_type)
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_check_precisions = {'full': _check_precisions_full,
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'tied': _check_precision_matrix,
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'diag': _check_precision_positivity,
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'spherical': _check_precision_positivity}
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_check_precisions[covariance_type](precisions, covariance_type)
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return precisions
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###############################################################################
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# Gaussian mixture parameters estimators (used by the M-Step)
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def _estimate_gaussian_covariances_full(resp, X, nk, means, reg_covar):
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"""Estimate the full covariance matrices.
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Parameters
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----------
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resp : array-like, shape (n_samples, n_components)
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X : array-like, shape (n_samples, n_features)
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nk : array-like, shape (n_components,)
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means : array-like, shape (n_components, n_features)
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reg_covar : float
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Returns
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-------
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covariances : array, shape (n_components, n_features, n_features)
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The covariance matrix of the current components.
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"""
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n_components, n_features = means.shape
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covariances = np.empty((n_components, n_features, n_features))
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for k in range(n_components):
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diff = X - means[k]
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covariances[k] = np.dot(resp[:, k] * diff.T, diff) / nk[k]
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covariances[k].flat[::n_features + 1] += reg_covar
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return covariances
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def _estimate_gaussian_covariances_tied(resp, X, nk, means, reg_covar):
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"""Estimate the tied covariance matrix.
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Parameters
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----------
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resp : array-like, shape (n_samples, n_components)
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X : array-like, shape (n_samples, n_features)
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nk : array-like, shape (n_components,)
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means : array-like, shape (n_components, n_features)
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reg_covar : float
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Returns
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-------
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covariance : array, shape (n_features, n_features)
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The tied covariance matrix of the components.
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"""
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avg_X2 = np.dot(X.T, X)
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avg_means2 = np.dot(nk * means.T, means)
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covariance = avg_X2 - avg_means2
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covariance /= nk.sum()
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covariance.flat[::len(covariance) + 1] += reg_covar
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return covariance
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def _estimate_gaussian_covariances_diag(resp, X, nk, means, reg_covar):
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"""Estimate the diagonal covariance vectors.
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Parameters
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----------
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responsibilities : array-like, shape (n_samples, n_components)
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X : array-like, shape (n_samples, n_features)
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nk : array-like, shape (n_components,)
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means : array-like, shape (n_components, n_features)
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reg_covar : float
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Returns
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-------
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covariances : array, shape (n_components, n_features)
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The covariance vector of the current components.
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"""
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avg_X2 = np.dot(resp.T, X * X) / nk[:, np.newaxis]
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avg_means2 = means ** 2
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avg_X_means = means * np.dot(resp.T, X) / nk[:, np.newaxis]
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return avg_X2 - 2 * avg_X_means + avg_means2 + reg_covar
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def _estimate_gaussian_covariances_spherical(resp, X, nk, means, reg_covar):
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"""Estimate the spherical variance values.
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Parameters
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----------
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responsibilities : array-like, shape (n_samples, n_components)
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X : array-like, shape (n_samples, n_features)
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nk : array-like, shape (n_components,)
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means : array-like, shape (n_components, n_features)
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reg_covar : float
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Returns
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-------
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variances : array, shape (n_components,)
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The variance values of each components.
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"""
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return _estimate_gaussian_covariances_diag(resp, X, nk,
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means, reg_covar).mean(1)
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def _estimate_gaussian_parameters(X, resp, reg_covar, covariance_type):
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"""Estimate the Gaussian distribution parameters.
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Parameters
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----------
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X : array-like, shape (n_samples, n_features)
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The input data array.
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resp : array-like, shape (n_samples, n_components)
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The responsibilities for each data sample in X.
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reg_covar : float
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The regularization added to the diagonal of the covariance matrices.
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covariance_type : {'full', 'tied', 'diag', 'spherical'}
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The type of precision matrices.
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Returns
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-------
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nk : array-like, shape (n_components,)
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The numbers of data samples in the current components.
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means : array-like, shape (n_components, n_features)
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The centers of the current components.
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covariances : array-like
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The covariance matrix of the current components.
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The shape depends of the covariance_type.
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"""
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nk = resp.sum(axis=0) + 10 * np.finfo(resp.dtype).eps
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means = np.dot(resp.T, X) / nk[:, np.newaxis]
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covariances = {"full": _estimate_gaussian_covariances_full,
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"tied": _estimate_gaussian_covariances_tied,
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"diag": _estimate_gaussian_covariances_diag,
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"spherical": _estimate_gaussian_covariances_spherical
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}[covariance_type](resp, X, nk, means, reg_covar)
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return nk, means, covariances
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def _compute_precision_cholesky(covariances, covariance_type):
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"""Compute the Cholesky decomposition of the precisions.
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Parameters
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----------
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covariances : array-like
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The covariance matrix of the current components.
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The shape depends of the covariance_type.
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covariance_type : {'full', 'tied', 'diag', 'spherical'}
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The type of precision matrices.
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Returns
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-------
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precisions_cholesky : array-like
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The cholesky decomposition of sample precisions of the current
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components. The shape depends of the covariance_type.
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"""
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estimate_precision_error_message = (
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"Fitting the mixture model failed because some components have "
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"ill-defined empirical covariance (for instance caused by singleton "
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"or collapsed samples). Try to decrease the number of components, "
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"or increase reg_covar.")
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if covariance_type == 'full':
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n_components, n_features, _ = covariances.shape
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precisions_chol = np.empty((n_components, n_features, n_features))
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for k, covariance in enumerate(covariances):
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try:
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cov_chol = linalg.cholesky(covariance, lower=True)
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except linalg.LinAlgError:
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raise ValueError(estimate_precision_error_message)
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precisions_chol[k] = linalg.solve_triangular(cov_chol,
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np.eye(n_features),
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lower=True).T
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elif covariance_type == 'tied':
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_, n_features = covariances.shape
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try:
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cov_chol = linalg.cholesky(covariances, lower=True)
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except linalg.LinAlgError:
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raise ValueError(estimate_precision_error_message)
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precisions_chol = linalg.solve_triangular(cov_chol, np.eye(n_features),
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lower=True).T
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else:
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if np.any(np.less_equal(covariances, 0.0)):
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raise ValueError(estimate_precision_error_message)
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precisions_chol = 1. / np.sqrt(covariances)
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return precisions_chol
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###############################################################################
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# Gaussian mixture probability estimators
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def _compute_log_det_cholesky(matrix_chol, covariance_type, n_features):
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"""Compute the log-det of the cholesky decomposition of matrices.
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Parameters
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----------
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matrix_chol : array-like
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Cholesky decompositions of the matrices.
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'full' : shape of (n_components, n_features, n_features)
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'tied' : shape of (n_features, n_features)
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'diag' : shape of (n_components, n_features)
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'spherical' : shape of (n_components,)
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covariance_type : {'full', 'tied', 'diag', 'spherical'}
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n_features : int
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Number of features.
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Returns
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-------
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log_det_precision_chol : array-like, shape (n_components,)
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The determinant of the precision matrix for each component.
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"""
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if covariance_type == 'full':
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n_components, _, _ = matrix_chol.shape
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log_det_chol = (np.sum(np.log(
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matrix_chol.reshape(
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n_components, -1)[:, ::n_features + 1]), 1))
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elif covariance_type == 'tied':
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log_det_chol = (np.sum(np.log(np.diag(matrix_chol))))
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elif covariance_type == 'diag':
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log_det_chol = (np.sum(np.log(matrix_chol), axis=1))
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else:
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log_det_chol = n_features * (np.log(matrix_chol))
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return log_det_chol
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def _estimate_log_gaussian_prob(X, means, precisions_chol, covariance_type):
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"""Estimate the log Gaussian probability.
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Parameters
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----------
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X : array-like, shape (n_samples, n_features)
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means : array-like, shape (n_components, n_features)
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precisions_chol : array-like
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Cholesky decompositions of the precision matrices.
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'full' : shape of (n_components, n_features, n_features)
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'tied' : shape of (n_features, n_features)
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'diag' : shape of (n_components, n_features)
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'spherical' : shape of (n_components,)
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covariance_type : {'full', 'tied', 'diag', 'spherical'}
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Returns
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-------
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log_prob : array, shape (n_samples, n_components)
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"""
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n_samples, n_features = X.shape
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n_components, _ = means.shape
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# det(precision_chol) is half of det(precision)
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log_det = _compute_log_det_cholesky(
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precisions_chol, covariance_type, n_features)
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if covariance_type == 'full':
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log_prob = np.empty((n_samples, n_components))
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for k, (mu, prec_chol) in enumerate(zip(means, precisions_chol)):
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y = np.dot(X, prec_chol) - np.dot(mu, prec_chol)
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log_prob[:, k] = np.sum(np.square(y), axis=1)
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elif covariance_type == 'tied':
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log_prob = np.empty((n_samples, n_components))
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for k, mu in enumerate(means):
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y = np.dot(X, precisions_chol) - np.dot(mu, precisions_chol)
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log_prob[:, k] = np.sum(np.square(y), axis=1)
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elif covariance_type == 'diag':
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precisions = precisions_chol ** 2
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log_prob = (np.sum((means ** 2 * precisions), 1) -
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2. * np.dot(X, (means * precisions).T) +
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np.dot(X ** 2, precisions.T))
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elif covariance_type == 'spherical':
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precisions = precisions_chol ** 2
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log_prob = (np.sum(means ** 2, 1) * precisions -
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2 * np.dot(X, means.T * precisions) +
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np.outer(row_norms(X, squared=True), precisions))
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return -.5 * (n_features * np.log(2 * np.pi) + log_prob) + log_det
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class GaussianMixture(BaseMixture):
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"""Gaussian Mixture.
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Representation of a Gaussian mixture model probability distribution.
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This class allows to estimate the parameters of a Gaussian mixture
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distribution.
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Read more in the :ref:`User Guide <gmm>`.
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.. versionadded:: 0.18
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Parameters
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----------
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n_components : int, defaults to 1.
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The number of mixture components.
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covariance_type : {'full' (default), 'tied', 'diag', 'spherical'}
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String describing the type of covariance parameters to use.
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Must be one of:
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'full'
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each component has its own general covariance matrix
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'tied'
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all components share the same general covariance matrix
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'diag'
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each component has its own diagonal covariance matrix
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'spherical'
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each component has its own single variance
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tol : float, defaults to 1e-3.
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The convergence threshold. EM iterations will stop when the
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lower bound average gain is below this threshold.
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reg_covar : float, defaults to 1e-6.
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Non-negative regularization added to the diagonal of covariance.
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Allows to assure that the covariance matrices are all positive.
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max_iter : int, defaults to 100.
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The number of EM iterations to perform.
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n_init : int, defaults to 1.
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The number of initializations to perform. The best results are kept.
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init_params : {'kmeans', 'random'}, defaults to 'kmeans'.
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The method used to initialize the weights, the means and the
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precisions.
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Must be one of::
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'kmeans' : responsibilities are initialized using kmeans.
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'random' : responsibilities are initialized randomly.
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weights_init : array-like, shape (n_components, ), optional
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The user-provided initial weights, defaults to None.
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If it None, weights are initialized using the `init_params` method.
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means_init : array-like, shape (n_components, n_features), optional
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The user-provided initial means, defaults to None,
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If it None, means are initialized using the `init_params` method.
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precisions_init : array-like, optional.
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The user-provided initial precisions (inverse of the covariance
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matrices), defaults to None.
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If it None, precisions are initialized using the 'init_params' method.
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The shape depends on 'covariance_type'::
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(n_components,) if 'spherical',
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(n_features, n_features) if 'tied',
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(n_components, n_features) if 'diag',
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(n_components, n_features, n_features) if 'full'
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random_state : int, RandomState instance or None, optional (default=None)
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Controls the random seed given to the method chosen to initialize the
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parameters (see `init_params`).
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In addition, it controls the generation of random samples from the
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fitted distribution (see the method `sample`).
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Pass an int for reproducible output across multiple function calls.
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See :term:`Glossary <random_state>`.
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warm_start : bool, default to False.
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If 'warm_start' is True, the solution of the last fitting is used as
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initialization for the next call of fit(). This can speed up
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convergence when fit is called several times on similar problems.
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In that case, 'n_init' is ignored and only a single initialization
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occurs upon the first call.
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See :term:`the Glossary <warm_start>`.
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verbose : int, default to 0.
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Enable verbose output. If 1 then it prints the current
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initialization and each iteration step. If greater than 1 then
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it prints also the log probability and the time needed
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for each step.
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verbose_interval : int, default to 10.
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Number of iteration done before the next print.
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Attributes
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----------
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weights_ : array-like, shape (n_components,)
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The weights of each mixture components.
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means_ : array-like, shape (n_components, n_features)
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The mean of each mixture component.
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covariances_ : array-like
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The covariance of each mixture component.
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The shape depends on `covariance_type`::
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(n_components,) if 'spherical',
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(n_features, n_features) if 'tied',
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(n_components, n_features) if 'diag',
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(n_components, n_features, n_features) if 'full'
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precisions_ : array-like
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The precision matrices for each component in the mixture. A precision
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matrix is the inverse of a covariance matrix. A covariance matrix is
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symmetric positive definite so the mixture of Gaussian can be
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equivalently parameterized by the precision matrices. Storing the
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precision matrices instead of the covariance matrices makes it more
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efficient to compute the log-likelihood of new samples at test time.
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The shape depends on `covariance_type`::
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(n_components,) if 'spherical',
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(n_features, n_features) if 'tied',
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(n_components, n_features) if 'diag',
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(n_components, n_features, n_features) if 'full'
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precisions_cholesky_ : array-like
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The cholesky decomposition of the precision matrices of each mixture
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component. A precision matrix is the inverse of a covariance matrix.
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A covariance matrix is symmetric positive definite so the mixture of
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Gaussian can be equivalently parameterized by the precision matrices.
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Storing the precision matrices instead of the covariance matrices makes
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it more efficient to compute the log-likelihood of new samples at test
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time. The shape depends on `covariance_type`::
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(n_components,) if 'spherical',
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(n_features, n_features) if 'tied',
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(n_components, n_features) if 'diag',
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(n_components, n_features, n_features) if 'full'
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converged_ : bool
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True when convergence was reached in fit(), False otherwise.
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n_iter_ : int
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Number of step used by the best fit of EM to reach the convergence.
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lower_bound_ : float
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Lower bound value on the log-likelihood (of the training data with
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respect to the model) of the best fit of EM.
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See Also
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--------
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BayesianGaussianMixture : Gaussian mixture model fit with a variational
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inference.
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"""
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@_deprecate_positional_args
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def __init__(self, n_components=1, *, covariance_type='full', tol=1e-3,
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reg_covar=1e-6, max_iter=100, n_init=1, init_params='kmeans',
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weights_init=None, means_init=None, precisions_init=None,
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random_state=None, warm_start=False,
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verbose=0, verbose_interval=10):
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super().__init__(
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n_components=n_components, tol=tol, reg_covar=reg_covar,
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max_iter=max_iter, n_init=n_init, init_params=init_params,
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random_state=random_state, warm_start=warm_start,
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verbose=verbose, verbose_interval=verbose_interval)
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self.covariance_type = covariance_type
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self.weights_init = weights_init
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self.means_init = means_init
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self.precisions_init = precisions_init
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def _check_parameters(self, X):
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"""Check the Gaussian mixture parameters are well defined."""
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_, n_features = X.shape
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if self.covariance_type not in ['spherical', 'tied', 'diag', 'full']:
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raise ValueError("Invalid value for 'covariance_type': %s "
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"'covariance_type' should be in "
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"['spherical', 'tied', 'diag', 'full']"
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% self.covariance_type)
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if self.weights_init is not None:
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self.weights_init = _check_weights(self.weights_init,
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self.n_components)
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if self.means_init is not None:
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self.means_init = _check_means(self.means_init,
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self.n_components, n_features)
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if self.precisions_init is not None:
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self.precisions_init = _check_precisions(self.precisions_init,
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self.covariance_type,
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self.n_components,
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n_features)
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def _initialize(self, X, resp):
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"""Initialization of the Gaussian mixture parameters.
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Parameters
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----------
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X : array-like, shape (n_samples, n_features)
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resp : array-like, shape (n_samples, n_components)
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"""
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n_samples, _ = X.shape
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weights, means, covariances = _estimate_gaussian_parameters(
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X, resp, self.reg_covar, self.covariance_type)
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weights /= n_samples
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self.weights_ = (weights if self.weights_init is None
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else self.weights_init)
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self.means_ = means if self.means_init is None else self.means_init
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if self.precisions_init is None:
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self.covariances_ = covariances
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self.precisions_cholesky_ = _compute_precision_cholesky(
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covariances, self.covariance_type)
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elif self.covariance_type == 'full':
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self.precisions_cholesky_ = np.array(
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[linalg.cholesky(prec_init, lower=True)
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for prec_init in self.precisions_init])
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elif self.covariance_type == 'tied':
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self.precisions_cholesky_ = linalg.cholesky(self.precisions_init,
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lower=True)
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else:
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self.precisions_cholesky_ = self.precisions_init
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def _m_step(self, X, log_resp):
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"""M step.
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Parameters
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----------
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X : array-like, shape (n_samples, n_features)
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log_resp : array-like, shape (n_samples, n_components)
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Logarithm of the posterior probabilities (or responsibilities) of
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the point of each sample in X.
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"""
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n_samples, _ = X.shape
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self.weights_, self.means_, self.covariances_ = (
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_estimate_gaussian_parameters(X, np.exp(log_resp), self.reg_covar,
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self.covariance_type))
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self.weights_ /= n_samples
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self.precisions_cholesky_ = _compute_precision_cholesky(
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self.covariances_, self.covariance_type)
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def _estimate_log_prob(self, X):
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return _estimate_log_gaussian_prob(
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X, self.means_, self.precisions_cholesky_, self.covariance_type)
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def _estimate_log_weights(self):
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return np.log(self.weights_)
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def _compute_lower_bound(self, _, log_prob_norm):
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return log_prob_norm
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def _get_parameters(self):
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return (self.weights_, self.means_, self.covariances_,
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self.precisions_cholesky_)
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def _set_parameters(self, params):
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(self.weights_, self.means_, self.covariances_,
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self.precisions_cholesky_) = params
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# Attributes computation
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_, n_features = self.means_.shape
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if self.covariance_type == 'full':
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self.precisions_ = np.empty(self.precisions_cholesky_.shape)
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for k, prec_chol in enumerate(self.precisions_cholesky_):
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self.precisions_[k] = np.dot(prec_chol, prec_chol.T)
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elif self.covariance_type == 'tied':
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self.precisions_ = np.dot(self.precisions_cholesky_,
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self.precisions_cholesky_.T)
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else:
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self.precisions_ = self.precisions_cholesky_ ** 2
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def _n_parameters(self):
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"""Return the number of free parameters in the model."""
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_, n_features = self.means_.shape
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if self.covariance_type == 'full':
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cov_params = self.n_components * n_features * (n_features + 1) / 2.
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elif self.covariance_type == 'diag':
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cov_params = self.n_components * n_features
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elif self.covariance_type == 'tied':
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cov_params = n_features * (n_features + 1) / 2.
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elif self.covariance_type == 'spherical':
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cov_params = self.n_components
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mean_params = n_features * self.n_components
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return int(cov_params + mean_params + self.n_components - 1)
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def bic(self, X):
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"""Bayesian information criterion for the current model on the input X.
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Parameters
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----------
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X : array of shape (n_samples, n_dimensions)
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Returns
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-------
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bic : float
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The lower the better.
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"""
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return (-2 * self.score(X) * X.shape[0] +
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self._n_parameters() * np.log(X.shape[0]))
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def aic(self, X):
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"""Akaike information criterion for the current model on the input X.
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Parameters
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----------
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X : array of shape (n_samples, n_dimensions)
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Returns
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-------
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aic : float
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The lower the better.
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"""
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return -2 * self.score(X) * X.shape[0] + 2 * self._n_parameters()
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