#-------------------------------------------------------------------------------
#
# Define classes for (uni/multi)-variate kernel density estimation.
#
# Currently, only Gaussian kernels are implemented.
#
# Written by: Robert Kern
#
# Date: 2004-08-09
#
# Modified: 2005-02-10 by Robert Kern.
# Contributed to Scipy
# 2005-10-07 by Robert Kern.
# Some fixes to match the new scipy_core
#
# Copyright 2004-2005 by Enthought, Inc.
#
#-------------------------------------------------------------------------------
from __future__ import division, print_function, absolute_import
# Standard library imports.
import warnings
# Scipy imports.
from scipy._lib.six import callable, string_types
from scipy import linalg, special
from numpy import atleast_2d, reshape, zeros, newaxis, dot, exp, pi, sqrt, \
ravel, power, atleast_1d, squeeze, sum, transpose
import numpy as np
from numpy.random import randint, multivariate_normal
# Local imports.
from . import mvn
__all__ = ['gaussian_kde']
class gaussian_kde(object):
"""Representation of a kernel-density estimate using Gaussian kernels.
Kernel density estimation is a way to estimate the probability density
function (PDF) of a random variable in a non-parametric way.
`gaussian_kde` works for both uni-variate and multi-variate data. It
includes automatic bandwidth determination. The estimation works best for
a unimodal distribution; bimodal or multi-modal distributions tend to be
oversmoothed.
Parameters
----------
dataset : array_like
Datapoints to estimate from. In case of univariate data this is a 1-D
array, otherwise a 2-D array with shape (# of dims, # of data).
bw_method : str, scalar or callable, optional
The method used to calculate the estimator bandwidth. This can be
'scott', 'silverman', a scalar constant or a callable. If a scalar,
this will be used directly as `kde.factor`. If a callable, it should
take a `gaussian_kde` instance as only parameter and return a scalar.
If None (default), 'scott' is used. See Notes for more details.
Attributes
----------
dataset : ndarray
The dataset with which `gaussian_kde` was initialized.
d : int
Number of dimensions.
n : int
Number of datapoints.
factor : float
The bandwidth factor, obtained from `kde.covariance_factor`, with which
the covariance matrix is multiplied.
covariance : ndarray
The covariance matrix of `dataset`, scaled by the calculated bandwidth
(`kde.factor`).
inv_cov : ndarray
The inverse of `covariance`.
Methods
-------
evaluate
__call__
integrate_gaussian
integrate_box_1d
integrate_box
integrate_kde
pdf
logpdf
resample
set_bandwidth
covariance_factor
Notes
-----
Bandwidth selection strongly influences the estimate obtained from the KDE
(much more so than the actual shape of the kernel). Bandwidth selection
can be done by a "rule of thumb", by cross-validation, by "plug-in
methods" or by other means; see [3]_, [4]_ for reviews. `gaussian_kde`
uses a rule of thumb, the default is Scott's Rule.
Scott's Rule [1]_, implemented as `scotts_factor`, is::
n**(-1./(d+4)),
with ``n`` the number of data points and ``d`` the number of dimensions.
Silverman's Rule [2]_, implemented as `silverman_factor`, is::
(n * (d + 2) / 4.)**(-1. / (d + 4)).
Good general descriptions of kernel density estimation can be found in [1]_
and [2]_, the mathematics for this multi-dimensional implementation can be
found in [1]_.
References
----------
.. [1] D.W. Scott, "Multivariate Density Estimation: Theory, Practice, and
Visualization", John Wiley & Sons, New York, Chicester, 1992.
.. [2] B.W. Silverman, "Density Estimation for Statistics and Data
Analysis", Vol. 26, Monographs on Statistics and Applied Probability,
Chapman and Hall, London, 1986.
.. [3] B.A. Turlach, "Bandwidth Selection in Kernel Density Estimation: A
Review", CORE and Institut de Statistique, Vol. 19, pp. 1-33, 1993.
.. [4] D.M. Bashtannyk and R.J. Hyndman, "Bandwidth selection for kernel
conditional density estimation", Computational Statistics & Data
Analysis, Vol. 36, pp. 279-298, 2001.
Examples
--------
Generate some random two-dimensional data:
>>> from scipy import stats
>>> def measure(n):
... "Measurement model, return two coupled measurements."
... m1 = np.random.normal(size=n)
... m2 = np.random.normal(scale=0.5, size=n)
... return m1+m2, m1-m2
>>> m1, m2 = measure(2000)
>>> xmin = m1.min()
>>> xmax = m1.max()
>>> ymin = m2.min()
>>> ymax = m2.max()
Perform a kernel density estimate on the data:
>>> X, Y = np.mgrid[xmin:xmax:100j, ymin:ymax:100j]
>>> positions = np.vstack([X.ravel(), Y.ravel()])
>>> values = np.vstack([m1, m2])
>>> kernel = stats.gaussian_kde(values)
>>> Z = np.reshape(kernel(positions).T, X.shape)
Plot the results:
>>> import matplotlib.pyplot as plt
>>> fig, ax = plt.subplots()
>>> ax.imshow(np.rot90(Z), cmap=plt.cm.gist_earth_r,
... extent=[xmin, xmax, ymin, ymax])
>>> ax.plot(m1, m2, 'k.', markersize=2)
>>> ax.set_xlim([xmin, xmax])
>>> ax.set_ylim([ymin, ymax])
>>> plt.show()
"""
def __init__(self, dataset, bw_method=None):
self.dataset = atleast_2d(dataset)
if not self.dataset.size > 1:
raise ValueError("`dataset` input should have multiple elements.")
self.d, self.n = self.dataset.shape
self.set_bandwidth(bw_method=bw_method)
def evaluate(self, points):
"""Evaluate the estimated pdf on a set of points.
Parameters
----------
points : (# of dimensions, # of points)-array
Alternatively, a (# of dimensions,) vector can be passed in and
treated as a single point.
Returns
-------
values : (# of points,)-array
The values at each point.
Raises
------
ValueError : if the dimensionality of the input points is different than
the dimensionality of the KDE.
"""
points = atleast_2d(points)
d, m = points.shape
if d != self.d:
if d == 1 and m == self.d:
# points was passed in as a row vector
points = reshape(points, (self.d, 1))
m = 1
else:
msg = "points have dimension %s, dataset has dimension %s" % (d,
self.d)
raise ValueError(msg)
result = zeros((m,), dtype=float)
if m >= self.n:
# there are more points than data, so loop over data
for i in range(self.n):
diff = self.dataset[:, i, newaxis] - points
tdiff = dot(self.inv_cov, diff)
energy = sum(diff*tdiff,axis=0) / 2.0
result = result + exp(-energy)
else:
# loop over points
for i in range(m):
diff = self.dataset - points[:, i, newaxis]
tdiff = dot(self.inv_cov, diff)
energy = sum(diff * tdiff, axis=0) / 2.0
result[i] = sum(exp(-energy), axis=0)
result = result / self._norm_factor
return result
__call__ = evaluate
def integrate_gaussian(self, mean, cov):
"""
Multiply estimated density by a multivariate Gaussian and integrate
over the whole space.
Parameters
----------
mean : aray_like
A 1-D array, specifying the mean of the Gaussian.
cov : array_like
A 2-D array, specifying the covariance matrix of the Gaussian.
Returns
-------
result : scalar
The value of the integral.
Raises
------
ValueError :
If the mean or covariance of the input Gaussian differs from
the KDE's dimensionality.
"""
mean = atleast_1d(squeeze(mean))
cov = atleast_2d(cov)
if mean.shape != (self.d,):
raise ValueError("mean does not have dimension %s" % self.d)
if cov.shape != (self.d, self.d):
raise ValueError("covariance does not have dimension %s" % self.d)
# make mean a column vector
mean = mean[:, newaxis]
sum_cov = self.covariance + cov
# This will raise LinAlgError if the new cov matrix is not s.p.d
# cho_factor returns (ndarray, bool) where bool is a flag for whether
# or not ndarray is upper or lower triangular
sum_cov_chol = linalg.cho_factor(sum_cov)
diff = self.dataset - mean
tdiff = linalg.cho_solve(sum_cov_chol, diff)
sqrt_det = np.prod(np.diagonal(sum_cov_chol[0]))
norm_const = power(2 * pi, sum_cov.shape[0] / 2.0) * sqrt_det
energies = sum(diff * tdiff, axis=0) / 2.0
result = sum(exp(-energies), axis=0) / norm_const / self.n
return result
def integrate_box_1d(self, low, high):
"""
Computes the integral of a 1D pdf between two bounds.
Parameters
----------
low : scalar
Lower bound of integration.
high : scalar
Upper bound of integration.
Returns
-------
value : scalar
The result of the integral.
Raises
------
ValueError
If the KDE is over more than one dimension.
"""
if self.d != 1:
raise ValueError("integrate_box_1d() only handles 1D pdfs")
stdev = ravel(sqrt(self.covariance))[0]
normalized_low = ravel((low - self.dataset) / stdev)
normalized_high = ravel((high - self.dataset) / stdev)
value = np.mean(special.ndtr(normalized_high) -
special.ndtr(normalized_low))
return value
def integrate_box(self, low_bounds, high_bounds, maxpts=None):
"""Computes the integral of a pdf over a rectangular interval.
Parameters
----------
low_bounds : array_like
A 1-D array containing the lower bounds of integration.
high_bounds : array_like
A 1-D array containing the upper bounds of integration.
maxpts : int, optional
The maximum number of points to use for integration.
Returns
-------
value : scalar
The result of the integral.
"""
if maxpts is not None:
extra_kwds = {'maxpts': maxpts}
else:
extra_kwds = {}
value, inform = mvn.mvnun(low_bounds, high_bounds, self.dataset,
self.covariance, **extra_kwds)
if inform:
msg = ('An integral in mvn.mvnun requires more points than %s' %
(self.d * 1000))
warnings.warn(msg)
return value
def integrate_kde(self, other):
"""
Computes the integral of the product of this kernel density estimate
with another.
Parameters
----------
other : gaussian_kde instance
The other kde.
Returns
-------
value : scalar
The result of the integral.
Raises
------
ValueError
If the KDEs have different dimensionality.
"""
if other.d != self.d:
raise ValueError("KDEs are not the same dimensionality")
# we want to iterate over the smallest number of points
if other.n < self.n:
small = other
large = self
else:
small = self
large = other
sum_cov = small.covariance + large.covariance
sum_cov_chol = linalg.cho_factor(sum_cov)
result = 0.0
for i in range(small.n):
mean = small.dataset[:, i, newaxis]
diff = large.dataset - mean
tdiff = linalg.cho_solve(sum_cov_chol, diff)
energies = sum(diff * tdiff, axis=0) / 2.0
result += sum(exp(-energies), axis=0)
sqrt_det = np.prod(np.diagonal(sum_cov_chol[0]))
norm_const = power(2 * pi, sum_cov.shape[0] / 2.0) * sqrt_det
result /= norm_const * large.n * small.n
return result
def resample(self, size=None):
"""
Randomly sample a dataset from the estimated pdf.
Parameters
----------
size : int, optional
The number of samples to draw. If not provided, then the size is
the same as the underlying dataset.
Returns
-------
resample : (self.d, `size`) ndarray
The sampled dataset.
"""
if size is None:
size = self.n
norm = transpose(multivariate_normal(zeros((self.d,), float),
self.covariance, size=size))
indices = randint(0, self.n, size=size)
means = self.dataset[:, indices]
return means + norm
def scotts_factor(self):
return power(self.n, -1./(self.d+4))
def silverman_factor(self):
return power(self.n*(self.d+2.0)/4.0, -1./(self.d+4))
# Default method to calculate bandwidth, can be overwritten by subclass
covariance_factor = scotts_factor
covariance_factor.__doc__ = """Computes the coefficient (`kde.factor`) that
multiplies the data covariance matrix to obtain the kernel covariance
matrix. The default is `scotts_factor`. A subclass can overwrite this
method to provide a different method, or set it through a call to
`kde.set_bandwidth`."""
def set_bandwidth(self, bw_method=None):
"""Compute the estimator bandwidth with given method.
The new bandwidth calculated after a call to `set_bandwidth` is used
for subsequent evaluations of the estimated density.
Parameters
----------
bw_method : str, scalar or callable, optional
The method used to calculate the estimator bandwidth. This can be
'scott', 'silverman', a scalar constant or a callable. If a
scalar, this will be used directly as `kde.factor`. If a callable,
it should take a `gaussian_kde` instance as only parameter and
return a scalar. If None (default), nothing happens; the current
`kde.covariance_factor` method is kept.
Notes
-----
.. versionadded:: 0.11
Examples
--------
>>> import scipy.stats as stats
>>> x1 = np.array([-7, -5, 1, 4, 5.])
>>> kde = stats.gaussian_kde(x1)
>>> xs = np.linspace(-10, 10, num=50)
>>> y1 = kde(xs)
>>> kde.set_bandwidth(bw_method='silverman')
>>> y2 = kde(xs)
>>> kde.set_bandwidth(bw_method=kde.factor / 3.)
>>> y3 = kde(xs)
>>> import matplotlib.pyplot as plt
>>> fig, ax = plt.subplots()
>>> ax.plot(x1, np.ones(x1.shape) / (4. * x1.size), 'bo',
... label='Data points (rescaled)')
>>> ax.plot(xs, y1, label='Scott (default)')
>>> ax.plot(xs, y2, label='Silverman')
>>> ax.plot(xs, y3, label='Const (1/3 * Silverman)')
>>> ax.legend()
>>> plt.show()
"""
if bw_method is None:
pass
elif bw_method == 'scott':
self.covariance_factor = self.scotts_factor
elif bw_method == 'silverman':
self.covariance_factor = self.silverman_factor
elif np.isscalar(bw_method) and not isinstance(bw_method, string_types):
self._bw_method = 'use constant'
self.covariance_factor = lambda: bw_method
elif callable(bw_method):
self._bw_method = bw_method
self.covariance_factor = lambda: self._bw_method(self)
else:
msg = "`bw_method` should be 'scott', 'silverman', a scalar " \
"or a callable."
raise ValueError(msg)
self._compute_covariance()
def _compute_covariance(self):
"""Computes the covariance matrix for each Gaussian kernel using
covariance_factor().
"""
self.factor = self.covariance_factor()
# Cache covariance and inverse covariance of the data
if not hasattr(self, '_data_inv_cov'):
self._data_covariance = atleast_2d(np.cov(self.dataset, rowvar=1,
bias=False))
self._data_inv_cov = linalg.inv(self._data_covariance)
self.covariance = self._data_covariance * self.factor**2
self.inv_cov = self._data_inv_cov / self.factor**2
self._norm_factor = sqrt(linalg.det(2*pi*self.covariance)) * self.n
def pdf(self, x):
"""
Evaluate the estimated pdf on a provided set of points.
Notes
-----
This is an alias for `gaussian_kde.evaluate`. See the ``evaluate``
docstring for more details.
"""
return self.evaluate(x)
def logpdf(self, x):
"""
Evaluate the log of the estimated pdf on a provided set of points.
Notes
-----
See `gaussian_kde.evaluate` for more details; this method simply
returns ``np.log(gaussian_kde.evaluate(x))``.
"""
return np.log(self.evaluate(x))