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"""Base and mixin classes for nearest neighbors"""
# Authors: Jake Vanderplas <vanderplas@astro.washington.edu>
# Fabian Pedregosa <fabian.pedregosa@inria.fr>
# Alexandre Gramfort <alexandre.gramfort@inria.fr>
# Sparseness support by Lars Buitinck <L.J.Buitinck@uva.nl>
# Multi-output support by Arnaud Joly <a.joly@ulg.ac.be>
#
# License: BSD 3 clause (C) INRIA, University of Amsterdam
import warnings
from abc import ABCMeta, abstractmethod
import numpy as np
from scipy.sparse import csr_matrix, issparse
from .ball_tree import BallTree
from .kd_tree import KDTree
from ..base import BaseEstimator
from ..metrics import pairwise_distances
from ..metrics.pairwise import PAIRWISE_DISTANCE_FUNCTIONS
from ..utils import safe_asarray, atleast2d_or_csr, check_arrays
from ..utils.fixes import argpartition
from ..utils.validation import DataConversionWarning
from ..externals import six
VALID_METRICS = dict(ball_tree=BallTree.valid_metrics,
kd_tree=KDTree.valid_metrics,
# The following list comes from the
# sklearn.metrics.pairwise doc string
brute=(list(PAIRWISE_DISTANCE_FUNCTIONS.keys()) +
['braycurtis', 'canberra', 'chebyshev',
'correlation', 'cosine', 'dice', 'hamming',
'jaccard', 'kulsinski', 'mahalanobis',
'matching', 'minkowski', 'rogerstanimoto',
'russellrao', 'seuclidean', 'sokalmichener',
'sokalsneath', 'sqeuclidean',
'yule', 'wminkowski']))
VALID_METRICS_SPARSE = dict(ball_tree=[],
kd_tree=[],
brute=PAIRWISE_DISTANCE_FUNCTIONS.keys())
class NeighborsWarning(UserWarning):
pass
# Make sure that NeighborsWarning are displayed more than once
warnings.simplefilter("always", NeighborsWarning)
def _check_weights(weights):
"""Check to make sure weights are valid"""
if weights in (None, 'uniform', 'distance'):
return weights
elif callable(weights):
return weights
else:
raise ValueError("weights not recognized: should be 'uniform', "
"'distance', or a callable function")
def _get_weights(dist, weights):
"""Get the weights from an array of distances and a parameter ``weights``
Parameters
===========
dist: ndarray
The input distances
weights: {'uniform', 'distance' or a callable}
The kind of weighting used
Returns
========
weights_arr: array of the same shape as ``dist``
if ``weights == 'uniform'``, then returns None
"""
if weights in (None, 'uniform'):
return None
elif weights == 'distance':
with np.errstate(divide='ignore'):
dist = 1. / dist
return dist
elif callable(weights):
return weights(dist)
else:
raise ValueError("weights not recognized: should be 'uniform', "
"'distance', or a callable function")
class NeighborsBase(six.with_metaclass(ABCMeta, BaseEstimator)):
"""Base class for nearest neighbors estimators."""
@abstractmethod
def __init__(self):
pass
def _init_params(self, n_neighbors=None, radius=None,
algorithm='auto', leaf_size=30, metric='minkowski',
p=2, metric_params=None, **kwargs):
if kwargs:
warnings.warn("Passing additional arguments to the metric "
"function as **kwargs is deprecated "
"and will no longer be supported in 0.18. "
"Use metric_params instead.",
DeprecationWarning, stacklevel=3)
if metric_params is None:
metric_params = {}
metric_params.update(kwargs)
self.n_neighbors = n_neighbors
self.radius = radius
self.algorithm = algorithm
self.leaf_size = leaf_size
self.metric = metric
self.metric_params = metric_params
self.p = p
if algorithm not in ['auto', 'brute',
'kd_tree', 'ball_tree']:
raise ValueError("unrecognized algorithm: '%s'" % algorithm)
if algorithm == 'auto':
alg_check = 'ball_tree'
else:
alg_check = algorithm
if callable(metric):
if algorithm == 'kd_tree':
# callable metric is only valid for brute force and ball_tree
raise ValueError(
"kd_tree algorithm does not support callable metric '%s'"
% metric)
elif metric not in VALID_METRICS[alg_check]:
raise ValueError("Metric '%s' not valid for algorithm '%s'"
% (metric, algorithm))
if self.metric_params is not None and 'p' in self.metric_params:
warnings.warn("Parameter p is found in metric_params. "
"The corresponding parameter from __init__ "
"is ignored.", SyntaxWarning, stacklevel=3)
effective_p = metric_params['p']
else:
effective_p = self.p
if self.metric in ['wminkowski', 'minkowski'] and effective_p < 1:
raise ValueError("p must be greater than one for minkowski metric")
self._fit_X = None
self._tree = None
self._fit_method = None
def _fit(self, X):
if self.metric_params is None:
self.effective_metric_params_ = {}
else:
self.effective_metric_params_ = self.metric_params.copy()
effective_p = self.effective_metric_params_.get('p', self.p)
if self.metric in ['wminkowski', 'minkowski']:
self.effective_metric_params_['p'] = effective_p
self.effective_metric_ = self.metric
# For minkowski distance, use more efficient methods where available
if self.metric == 'minkowski':
p = self.effective_metric_params_.pop('p', 2)
if p < 1:
raise ValueError("p must be greater than one "
"for minkowski metric")
elif p == 1:
self.effective_metric_ = 'manhattan'
elif p == 2:
self.effective_metric_ = 'euclidean'
elif p == np.inf:
self.effective_metric_ = 'chebyshev'
else:
self.effective_metric_params_['p'] = p
if isinstance(X, NeighborsBase):
self._fit_X = X._fit_X
self._tree = X._tree
self._fit_method = X._fit_method
return self
elif isinstance(X, BallTree):
self._fit_X = X.data
self._tree = X
self._fit_method = 'ball_tree'
return self
elif isinstance(X, KDTree):
self._fit_X = X.data
self._tree = X
self._fit_method = 'kd_tree'
return self
X = atleast2d_or_csr(X, copy=False)
n_samples = X.shape[0]
if n_samples == 0:
raise ValueError("n_samples must be greater than 0")
if issparse(X):
if self.algorithm not in ('auto', 'brute'):
warnings.warn("cannot use tree with sparse input: "
"using brute force")
if self.effective_metric_ not in VALID_METRICS_SPARSE['brute']:
raise ValueError("metric '%s' not valid for sparse input"
% self.effective_metric_)
self._fit_X = X.copy()
self._tree = None
self._fit_method = 'brute'
return self
self._fit_method = self.algorithm
self._fit_X = X
if self._fit_method == 'auto':
# A tree approach is better for small number of neighbors,
# and KDTree is generally faster when available
if (self.n_neighbors is None
or self.n_neighbors < self._fit_X.shape[0] // 2):
if self.effective_metric_ in VALID_METRICS['kd_tree']:
self._fit_method = 'kd_tree'
else:
self._fit_method = 'ball_tree'
else:
self._fit_method = 'brute'
if self._fit_method == 'ball_tree':
self._tree = BallTree(X, self.leaf_size,
metric=self.effective_metric_,
**self.effective_metric_params_)
elif self._fit_method == 'kd_tree':
self._tree = KDTree(X, self.leaf_size,
metric=self.effective_metric_,
**self.effective_metric_params_)
elif self._fit_method == 'brute':
self._tree = None
else:
raise ValueError("algorithm = '%s' not recognized"
% self.algorithm)
return self
class KNeighborsMixin(object):
"""Mixin for k-neighbors searches"""
def kneighbors(self, X, n_neighbors=None, return_distance=True):
"""Finds the K-neighbors of a point.
Returns distance
Parameters
----------
X : array-like, last dimension same as that of fit data
The new point.
n_neighbors : int
Number of neighbors to get (default is the value
passed to the constructor).
return_distance : boolean, optional. Defaults to True.
If False, distances will not be returned
Returns
-------
dist : array
Array representing the lengths to point, only present if
return_distance=True
ind : array
Indices of the nearest points in the population matrix.
Examples
--------
In the following example, we construct a NeighborsClassifier
class from an array representing our data set and ask who's
the closest point to [1,1,1]
>>> samples = [[0., 0., 0.], [0., .5, 0.], [1., 1., .5]]
>>> from sklearn.neighbors import NearestNeighbors
>>> neigh = NearestNeighbors(n_neighbors=1)
>>> neigh.fit(samples) # doctest: +ELLIPSIS
NearestNeighbors(algorithm='auto', leaf_size=30, ...)
>>> print(neigh.kneighbors([1., 1., 1.])) # doctest: +ELLIPSIS
(array([[ 0.5]]), array([[2]]...))
As you can see, it returns [[0.5]], and [[2]], which means that the
element is at distance 0.5 and is the third element of samples
(indexes start at 0). You can also query for multiple points:
>>> X = [[0., 1., 0.], [1., 0., 1.]]
>>> neigh.kneighbors(X, return_distance=False) # doctest: +ELLIPSIS
array([[1],
[2]]...)
"""
if self._fit_method is None:
raise ValueError("must fit neighbors before querying")
X = atleast2d_or_csr(X)
if n_neighbors is None:
n_neighbors = self.n_neighbors
if self._fit_method == 'brute':
# for efficiency, use squared euclidean distances
if self.effective_metric_ == 'euclidean':
dist = pairwise_distances(X, self._fit_X, 'euclidean',
squared=True)
else:
dist = pairwise_distances(X, self._fit_X,
self.effective_metric_,
**self.effective_metric_params_)
neigh_ind = argpartition(dist, n_neighbors - 1, axis=1)
neigh_ind = neigh_ind[:, :n_neighbors]
# argpartition doesn't guarantee sorted order, so we sort again
j = np.arange(neigh_ind.shape[0])[:, None]
neigh_ind = neigh_ind[j, np.argsort(dist[j, neigh_ind])]
if return_distance:
if self.effective_metric_ == 'euclidean':
return np.sqrt(dist[j, neigh_ind]), neigh_ind
else:
return dist[j, neigh_ind], neigh_ind
else:
return neigh_ind
elif self._fit_method in ['ball_tree', 'kd_tree']:
result = self._tree.query(X, n_neighbors,
return_distance=return_distance)
return result
else:
raise ValueError("internal: _fit_method not recognized")
def kneighbors_graph(self, X, n_neighbors=None,
mode='connectivity'):
"""Computes the (weighted) graph of k-Neighbors for points in X
Parameters
----------
X : array-like, shape = [n_samples, n_features]
Sample data
n_neighbors : int
Number of neighbors for each sample.
(default is value passed to the constructor).
mode : {'connectivity', 'distance'}, optional
Type of returned matrix: 'connectivity' will return the
connectivity matrix with ones and zeros, in 'distance' the
edges are Euclidean distance between points.
Returns
-------
A : sparse matrix in CSR format, shape = [n_samples, n_samples_fit]
n_samples_fit is the number of samples in the fitted data
A[i, j] is assigned the weight of edge that connects i to j.
Examples
--------
>>> X = [[0], [3], [1]]
>>> from sklearn.neighbors import NearestNeighbors
>>> neigh = NearestNeighbors(n_neighbors=2)
>>> neigh.fit(X) # doctest: +ELLIPSIS
NearestNeighbors(algorithm='auto', leaf_size=30, ...)
>>> A = neigh.kneighbors_graph(X)
>>> A.toarray()
array([[ 1., 0., 1.],
[ 0., 1., 1.],
[ 1., 0., 1.]])
See also
--------
NearestNeighbors.radius_neighbors_graph
"""
X = safe_asarray(X)
if n_neighbors is None:
n_neighbors = self.n_neighbors
n_samples1 = X.shape[0]
n_samples2 = self._fit_X.shape[0]
n_nonzero = n_samples1 * n_neighbors
A_indptr = np.arange(0, n_nonzero + 1, n_neighbors)
# construct CSR matrix representation of the k-NN graph
if mode == 'connectivity':
A_data = np.ones((n_samples1, n_neighbors))
A_ind = self.kneighbors(X, n_neighbors, return_distance=False)
elif mode == 'distance':
data, ind = self.kneighbors(X, n_neighbors + 1,
return_distance=True)
A_data, A_ind = data[:, 1:], ind[:, 1:]
else:
raise ValueError(
'Unsupported mode, must be one of "connectivity" '
'or "distance" but got "%s" instead' % mode)
return csr_matrix((A_data.ravel(), A_ind.ravel(), A_indptr),
shape=(n_samples1, n_samples2))
class RadiusNeighborsMixin(object):
"""Mixin for radius-based neighbors searches"""
def radius_neighbors(self, X, radius=None, return_distance=True):
"""Finds the neighbors within a given radius of a point or points.
Returns indices of and distances to the neighbors of each point.
Parameters
----------
X : array-like, last dimension same as that of fit data
The new point or points
radius : float
Limiting distance of neighbors to return.
(default is the value passed to the constructor).
return_distance : boolean, optional. Defaults to True.
If False, distances will not be returned
Returns
-------
dist : array
Array representing the euclidean distances to each point,
only present if return_distance=True.
ind : array
Indices of the nearest points in the population matrix.
Examples
--------
In the following example, we construct a NeighborsClassifier
class from an array representing our data set and ask who's
the closest point to [1,1,1]
>>> samples = [[0., 0., 0.], [0., .5, 0.], [1., 1., .5]]
>>> from sklearn.neighbors import NearestNeighbors
>>> neigh = NearestNeighbors(radius=1.6)
>>> neigh.fit(samples) # doctest: +ELLIPSIS
NearestNeighbors(algorithm='auto', leaf_size=30, ...)
>>> print(neigh.radius_neighbors([1., 1., 1.])) # doctest: +ELLIPSIS
(array([[ 1.5, 0.5]]...), array([[1, 2]]...)
The first array returned contains the distances to all points which
are closer than 1.6, while the second array returned contains their
indices. In general, multiple points can be queried at the same time.
Notes
-----
Because the number of neighbors of each point is not necessarily
equal, the results for multiple query points cannot be fit in a
standard data array.
For efficiency, `radius_neighbors` returns arrays of objects, where
each object is a 1D array of indices or distances.
"""
if self._fit_method is None:
raise ValueError("must fit neighbors before querying")
X = atleast2d_or_csr(X)
if radius is None:
radius = self.radius
if self._fit_method == 'brute':
# for efficiency, use squared euclidean distances
if self.effective_metric_ == 'euclidean':
dist = pairwise_distances(X, self._fit_X, 'euclidean',
squared=True)
radius *= radius
else:
dist = pairwise_distances(X, self._fit_X,
self.effective_metric_,
**self.effective_metric_params_)
neigh_ind = [np.where(d < radius)[0] for d in dist]
# if there are the same number of neighbors for each point,
# we can do a normal array. Otherwise, we return an object
# array with elements that are numpy arrays
try:
neigh_ind = np.asarray(neigh_ind, dtype=int)
dtype_F = float
except ValueError:
neigh_ind = np.asarray(neigh_ind, dtype='object')
dtype_F = object
if return_distance:
if self.effective_metric_ == 'euclidean':
dist = np.array([np.sqrt(d[neigh_ind[i]])
for i, d in enumerate(dist)],
dtype=dtype_F)
else:
dist = np.array([d[neigh_ind[i]]
for i, d in enumerate(dist)],
dtype=dtype_F)
return dist, neigh_ind
else:
return neigh_ind
elif self._fit_method in ['ball_tree', 'kd_tree']:
results = self._tree.query_radius(X, radius,
return_distance=return_distance)
if return_distance:
ind, dist = results
return dist, ind
else:
return results
else:
raise ValueError("internal: _fit_method not recognized")
def radius_neighbors_graph(self, X, radius=None, mode='connectivity'):
"""Computes the (weighted) graph of Neighbors for points in X
Neighborhoods are restricted the points at a distance lower than
radius.
Parameters
----------
X : array-like, shape = [n_samples, n_features]
Sample data
radius : float
Radius of neighborhoods.
(default is the value passed to the constructor).
mode : {'connectivity', 'distance'}, optional
Type of returned matrix: 'connectivity' will return the
connectivity matrix with ones and zeros, in 'distance' the
edges are Euclidean distance between points.
Returns
-------
A : sparse matrix in CSR format, shape = [n_samples, n_samples]
A[i, j] is assigned the weight of edge that connects i to j.
Examples
--------
>>> X = [[0], [3], [1]]
>>> from sklearn.neighbors import NearestNeighbors
>>> neigh = NearestNeighbors(radius=1.5)
>>> neigh.fit(X) # doctest: +ELLIPSIS
NearestNeighbors(algorithm='auto', leaf_size=30, ...)
>>> A = neigh.radius_neighbors_graph(X)
>>> A.toarray()
array([[ 1., 0., 1.],
[ 0., 1., 0.],
[ 1., 0., 1.]])
See also
--------
kneighbors_graph
"""
X = safe_asarray(X)
if radius is None:
radius = self.radius
n_samples1 = X.shape[0]
n_samples2 = self._fit_X.shape[0]
# construct CSR matrix representation of the NN graph
if mode == 'connectivity':
A_ind = self.radius_neighbors(X, radius,
return_distance=False)
A_data = None
elif mode == 'distance':
dist, A_ind = self.radius_neighbors(X, radius,
return_distance=True)
A_data = np.concatenate(list(dist))
else:
raise ValueError(
'Unsupported mode, must be one of "connectivity", '
'or "distance" but got %s instead' % mode)
n_neighbors = np.array([len(a) for a in A_ind])
n_nonzero = np.sum(n_neighbors)
if A_data is None:
A_data = np.ones(n_nonzero)
A_ind = np.concatenate(list(A_ind))
A_indptr = np.concatenate((np.zeros(1, dtype=int),
np.cumsum(n_neighbors)))
return csr_matrix((A_data, A_ind, A_indptr),
shape=(n_samples1, n_samples2))
class SupervisedFloatMixin(object):
def fit(self, X, y):
"""Fit the model using X as training data and y as target values
Parameters
----------
X : {array-like, sparse matrix, BallTree, KDTree}
Training data. If array or matrix, shape = [n_samples, n_features]
y : {array-like, sparse matrix}
Target values, array of float values, shape = [n_samples]
or [n_samples, n_outputs]
"""
if not isinstance(X, (KDTree, BallTree)):
X, y = check_arrays(X, y, sparse_format="csr")
self._y = y
return self._fit(X)
class SupervisedIntegerMixin(object):
def fit(self, X, y):
"""Fit the model using X as training data and y as target values
Parameters
----------
X : {array-like, sparse matrix, BallTree, KDTree}
Training data. If array or matrix, shape = [n_samples, n_features]
y : {array-like, sparse matrix}
Target values of shape = [n_samples] or [n_samples, n_outputs]
"""
if not isinstance(X, (KDTree, BallTree)):
X, y = check_arrays(X, y, sparse_format="csr")
if y.ndim == 1 or y.ndim == 2 and y.shape[1] == 1:
if y.ndim != 1:
warnings.warn("A column-vector y was passed when a 1d array "
"was expected. Please change the shape of y to "
"(n_samples, ), for example using ravel().",
DataConversionWarning, stacklevel=2)
self.outputs_2d_ = False
y = y.reshape((-1, 1))
else:
self.outputs_2d_ = True
self.classes_ = []
self._y = np.empty(y.shape, dtype=np.int)
for k in range(self._y.shape[1]):
classes, self._y[:, k] = np.unique(y[:, k], return_inverse=True)
self.classes_.append(classes)
if not self.outputs_2d_:
self.classes_ = self.classes_[0]
self._y = self._y.ravel()
return self._fit(X)
class UnsupervisedMixin(object):
def fit(self, X, y=None):
"""Fit the model using X as training data
Parameters
----------
X : {array-like, sparse matrix, BallTree, KDTree}
Training data. If array or matrix, shape = [n_samples, n_features]
"""
return self._fit(X)