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import sys
from sklearn.externals.six.moves import cStringIO as StringIO
import numpy as np
import scipy.sparse as sp
from sklearn.neighbors import BallTree
from sklearn.utils.testing import assert_less_equal
from sklearn.utils.testing import assert_equal
from sklearn.utils.testing import assert_almost_equal
from sklearn.utils.testing import assert_array_equal
from sklearn.utils.testing import assert_array_almost_equal
from sklearn.utils.testing import assert_less
from sklearn.utils.testing import assert_raises_regexp
from sklearn.utils import check_random_state
from sklearn.manifold.t_sne import _joint_probabilities
from sklearn.manifold.t_sne import _joint_probabilities_nn
from sklearn.manifold.t_sne import _kl_divergence
from sklearn.manifold.t_sne import _kl_divergence_bh
from sklearn.manifold.t_sne import _gradient_descent
from sklearn.manifold.t_sne import trustworthiness
from sklearn.manifold.t_sne import TSNE
from sklearn.manifold import _barnes_hut_tsne
from sklearn.manifold._utils import _binary_search_perplexity
from sklearn.datasets import make_blobs
from scipy.optimize import check_grad
from scipy.spatial.distance import pdist
from scipy.spatial.distance import squareform
from sklearn.metrics.pairwise import pairwise_distances
def test_gradient_descent_stops():
# Test stopping conditions of gradient descent.
class ObjectiveSmallGradient:
def __init__(self):
self.it = -1
def __call__(self, _):
self.it += 1
return (10 - self.it) / 10.0, np.array([1e-5])
def flat_function(_):
return 0.0, np.ones(1)
# Gradient norm
old_stdout = sys.stdout
sys.stdout = StringIO()
try:
_, error, it = _gradient_descent(
ObjectiveSmallGradient(), np.zeros(1), 0, n_iter=100,
n_iter_without_progress=100, momentum=0.0, learning_rate=0.0,
min_gain=0.0, min_grad_norm=1e-5, min_error_diff=0.0, verbose=2)
finally:
out = sys.stdout.getvalue()
sys.stdout.close()
sys.stdout = old_stdout
assert_equal(error, 1.0)
assert_equal(it, 0)
assert("gradient norm" in out)
# Error difference
old_stdout = sys.stdout
sys.stdout = StringIO()
try:
_, error, it = _gradient_descent(
ObjectiveSmallGradient(), np.zeros(1), 0, n_iter=100,
n_iter_without_progress=100, momentum=0.0, learning_rate=0.0,
min_gain=0.0, min_grad_norm=0.0, min_error_diff=0.2, verbose=2)
finally:
out = sys.stdout.getvalue()
sys.stdout.close()
sys.stdout = old_stdout
assert_equal(error, 0.9)
assert_equal(it, 1)
assert("error difference" in out)
# Maximum number of iterations without improvement
old_stdout = sys.stdout
sys.stdout = StringIO()
try:
_, error, it = _gradient_descent(
flat_function, np.zeros(1), 0, n_iter=100,
n_iter_without_progress=10, momentum=0.0, learning_rate=0.0,
min_gain=0.0, min_grad_norm=0.0, min_error_diff=-1.0, verbose=2)
finally:
out = sys.stdout.getvalue()
sys.stdout.close()
sys.stdout = old_stdout
assert_equal(error, 0.0)
assert_equal(it, 11)
assert("did not make any progress" in out)
# Maximum number of iterations
old_stdout = sys.stdout
sys.stdout = StringIO()
try:
_, error, it = _gradient_descent(
ObjectiveSmallGradient(), np.zeros(1), 0, n_iter=11,
n_iter_without_progress=100, momentum=0.0, learning_rate=0.0,
min_gain=0.0, min_grad_norm=0.0, min_error_diff=0.0, verbose=2)
finally:
out = sys.stdout.getvalue()
sys.stdout.close()
sys.stdout = old_stdout
assert_equal(error, 0.0)
assert_equal(it, 10)
assert("Iteration 10" in out)
def test_binary_search():
# Test if the binary search finds Gaussians with desired perplexity.
random_state = check_random_state(0)
distances = random_state.randn(50, 2).astype(np.float32)
# Distances shouldn't be negative
distances = np.abs(distances.dot(distances.T))
np.fill_diagonal(distances, 0.0)
desired_perplexity = 25.0
P = _binary_search_perplexity(distances, None, desired_perplexity,
verbose=0)
P = np.maximum(P, np.finfo(np.double).eps)
mean_perplexity = np.mean([np.exp(-np.sum(P[i] * np.log(P[i])))
for i in range(P.shape[0])])
assert_almost_equal(mean_perplexity, desired_perplexity, decimal=3)
def test_binary_search_neighbors():
# Binary perplexity search approximation.
# Should be approximately equal to the slow method when we use
# all points as neighbors.
n_samples = 500
desired_perplexity = 25.0
random_state = check_random_state(0)
distances = random_state.randn(n_samples, 2).astype(np.float32)
# Distances shouldn't be negative
distances = np.abs(distances.dot(distances.T))
np.fill_diagonal(distances, 0.0)
P1 = _binary_search_perplexity(distances, None, desired_perplexity,
verbose=0)
# Test that when we use all the neighbors the results are identical
k = n_samples
neighbors_nn = np.argsort(distances, axis=1)[:, :k].astype(np.int64)
P2 = _binary_search_perplexity(distances, neighbors_nn,
desired_perplexity, verbose=0)
assert_array_almost_equal(P1, P2, decimal=4)
# Test that the highest P_ij are the same when few neighbors are used
for k in np.linspace(80, n_samples, 10):
k = int(k)
topn = k * 10 # check the top 10 *k entries out of k * k entries
neighbors_nn = np.argsort(distances, axis=1)[:, :k].astype(np.int64)
P2k = _binary_search_perplexity(distances, neighbors_nn,
desired_perplexity, verbose=0)
idx = np.argsort(P1.ravel())[::-1]
P1top = P1.ravel()[idx][:topn]
P2top = P2k.ravel()[idx][:topn]
assert_array_almost_equal(P1top, P2top, decimal=2)
def test_binary_perplexity_stability():
# Binary perplexity search should be stable.
# The binary_search_perplexity had a bug wherein the P array
# was uninitialized, leading to sporadically failing tests.
k = 10
n_samples = 100
random_state = check_random_state(0)
distances = random_state.randn(n_samples, 2).astype(np.float32)
# Distances shouldn't be negative
distances = np.abs(distances.dot(distances.T))
np.fill_diagonal(distances, 0.0)
last_P = None
neighbors_nn = np.argsort(distances, axis=1)[:, :k].astype(np.int64)
for _ in range(100):
P = _binary_search_perplexity(distances.copy(), neighbors_nn.copy(),
3, verbose=0)
P1 = _joint_probabilities_nn(distances, neighbors_nn, 3, verbose=0)
if last_P is None:
last_P = P
last_P1 = P1
else:
assert_array_almost_equal(P, last_P, decimal=4)
assert_array_almost_equal(P1, last_P1, decimal=4)
def test_gradient():
# Test gradient of Kullback-Leibler divergence.
random_state = check_random_state(0)
n_samples = 50
n_features = 2
n_components = 2
alpha = 1.0
distances = random_state.randn(n_samples, n_features).astype(np.float32)
distances = distances.dot(distances.T)
np.fill_diagonal(distances, 0.0)
X_embedded = random_state.randn(n_samples, n_components)
P = _joint_probabilities(distances, desired_perplexity=25.0,
verbose=0)
def fun(params):
return _kl_divergence(params, P, alpha, n_samples, n_components)[0]
def grad(params):
return _kl_divergence(params, P, alpha, n_samples, n_components)[1]
assert_almost_equal(check_grad(fun, grad, X_embedded.ravel()), 0.0,
decimal=5)
def test_trustworthiness():
# Test trustworthiness score.
random_state = check_random_state(0)
# Affine transformation
X = random_state.randn(100, 2)
assert_equal(trustworthiness(X, 5.0 + X / 10.0), 1.0)
# Randomly shuffled
X = np.arange(100).reshape(-1, 1)
X_embedded = X.copy()
random_state.shuffle(X_embedded)
assert_less(trustworthiness(X, X_embedded), 0.6)
# Completely different
X = np.arange(5).reshape(-1, 1)
X_embedded = np.array([[0], [2], [4], [1], [3]])
assert_almost_equal(trustworthiness(X, X_embedded, n_neighbors=1), 0.2)
def test_preserve_trustworthiness_approximately():
# Nearest neighbors should be preserved approximately.
random_state = check_random_state(0)
# The Barnes-Hut approximation uses a different method to estimate
# P_ij using only a number of nearest neighbors instead of all
# points (so that k = 3 * perplexity). As a result we set the
# perplexity=5, so that the number of neighbors is 5%.
n_components = 2
methods = ['exact', 'barnes_hut']
X = random_state.randn(100, n_components).astype(np.float32)
for init in ('random', 'pca'):
for method in methods:
tsne = TSNE(n_components=n_components, perplexity=50,
learning_rate=100.0, init=init, random_state=0,
method=method)
X_embedded = tsne.fit_transform(X)
T = trustworthiness(X, X_embedded, n_neighbors=1)
assert_almost_equal(T, 1.0, decimal=1)
def test_optimization_minimizes_kl_divergence():
"""t-SNE should give a lower KL divergence with more iterations."""
random_state = check_random_state(0)
X, _ = make_blobs(n_features=3, random_state=random_state)
kl_divergences = []
for n_iter in [200, 250, 300]:
tsne = TSNE(n_components=2, perplexity=10, learning_rate=100.0,
n_iter=n_iter, random_state=0)
tsne.fit_transform(X)
kl_divergences.append(tsne.kl_divergence_)
assert_less_equal(kl_divergences[1], kl_divergences[0])
assert_less_equal(kl_divergences[2], kl_divergences[1])
def test_fit_csr_matrix():
# X can be a sparse matrix.
random_state = check_random_state(0)
X = random_state.randn(100, 2)
X[(np.random.randint(0, 100, 50), np.random.randint(0, 2, 50))] = 0.0
X_csr = sp.csr_matrix(X)
tsne = TSNE(n_components=2, perplexity=10, learning_rate=100.0,
random_state=0, method='exact')
X_embedded = tsne.fit_transform(X_csr)
assert_almost_equal(trustworthiness(X_csr, X_embedded, n_neighbors=1), 1.0,
decimal=1)
def test_preserve_trustworthiness_approximately_with_precomputed_distances():
# Nearest neighbors should be preserved approximately.
random_state = check_random_state(0)
X = random_state.randn(100, 2)
D = squareform(pdist(X), "sqeuclidean")
tsne = TSNE(n_components=2, perplexity=2, learning_rate=100.0,
metric="precomputed", random_state=0, verbose=0)
X_embedded = tsne.fit_transform(D)
assert_almost_equal(trustworthiness(D, X_embedded, n_neighbors=1,
precomputed=True), 1.0, decimal=1)
def test_early_exaggeration_too_small():
# Early exaggeration factor must be >= 1.
tsne = TSNE(early_exaggeration=0.99)
assert_raises_regexp(ValueError, "early_exaggeration .*",
tsne.fit_transform, np.array([[0.0]]))
def test_too_few_iterations():
# Number of gradient descent iterations must be at least 200.
tsne = TSNE(n_iter=199)
assert_raises_regexp(ValueError, "n_iter .*", tsne.fit_transform,
np.array([[0.0]]))
def test_non_square_precomputed_distances():
# Precomputed distance matrices must be square matrices.
tsne = TSNE(metric="precomputed")
assert_raises_regexp(ValueError, ".* square distance matrix",
tsne.fit_transform, np.array([[0.0], [1.0]]))
def test_init_not_available():
# 'init' must be 'pca', 'random', or numpy array.
m = "'init' must be 'pca', 'random', or a numpy array"
assert_raises_regexp(ValueError, m, TSNE, init="not available")
def test_init_ndarray():
# Initialize TSNE with ndarray and test fit
tsne = TSNE(init=np.zeros((100, 2)))
X_embedded = tsne.fit_transform(np.ones((100, 5)))
assert_array_equal(np.zeros((100, 2)), X_embedded)
def test_init_ndarray_precomputed():
# Initialize TSNE with ndarray and metric 'precomputed'
# Make sure no FutureWarning is thrown from _fit
tsne = TSNE(init=np.zeros((100, 2)), metric="precomputed")
tsne.fit(np.zeros((100, 100)))
def test_distance_not_available():
# 'metric' must be valid.
tsne = TSNE(metric="not available")
assert_raises_regexp(ValueError, "Unknown metric not available.*",
tsne.fit_transform, np.array([[0.0], [1.0]]))
def test_pca_initialization_not_compatible_with_precomputed_kernel():
# Precomputed distance matrices must be square matrices.
tsne = TSNE(metric="precomputed", init="pca")
assert_raises_regexp(ValueError, "The parameter init=\"pca\" cannot be "
"used with metric=\"precomputed\".",
tsne.fit_transform, np.array([[0.0], [1.0]]))
def test_answer_gradient_two_points():
# Test the tree with only a single set of children.
#
# These tests & answers have been checked against the reference
# implementation by LvdM.
pos_input = np.array([[1.0, 0.0], [0.0, 1.0]])
pos_output = np.array([[-4.961291e-05, -1.072243e-04],
[9.259460e-05, 2.702024e-04]])
neighbors = np.array([[1],
[0]])
grad_output = np.array([[-2.37012478e-05, -6.29044398e-05],
[2.37012478e-05, 6.29044398e-05]])
_run_answer_test(pos_input, pos_output, neighbors, grad_output)
def test_answer_gradient_four_points():
# Four points tests the tree with multiple levels of children.
#
# These tests & answers have been checked against the reference
# implementation by LvdM.
pos_input = np.array([[1.0, 0.0], [0.0, 1.0],
[5.0, 2.0], [7.3, 2.2]])
pos_output = np.array([[6.080564e-05, -7.120823e-05],
[-1.718945e-04, -4.000536e-05],
[-2.271720e-04, 8.663310e-05],
[-1.032577e-04, -3.582033e-05]])
neighbors = np.array([[1, 2, 3],
[0, 2, 3],
[1, 0, 3],
[1, 2, 0]])
grad_output = np.array([[5.81128448e-05, -7.78033454e-06],
[-5.81526851e-05, 7.80976444e-06],
[4.24275173e-08, -3.69569698e-08],
[-2.58720939e-09, 7.52706374e-09]])
_run_answer_test(pos_input, pos_output, neighbors, grad_output)
def test_skip_num_points_gradient():
# Test the kwargs option skip_num_points.
#
# Skip num points should make it such that the Barnes_hut gradient
# is not calculated for indices below skip_num_point.
# Aside from skip_num_points=2 and the first two gradient rows
# being set to zero, these data points are the same as in
# test_answer_gradient_four_points()
pos_input = np.array([[1.0, 0.0], [0.0, 1.0],
[5.0, 2.0], [7.3, 2.2]])
pos_output = np.array([[6.080564e-05, -7.120823e-05],
[-1.718945e-04, -4.000536e-05],
[-2.271720e-04, 8.663310e-05],
[-1.032577e-04, -3.582033e-05]])
neighbors = np.array([[1, 2, 3],
[0, 2, 3],
[1, 0, 3],
[1, 2, 0]])
grad_output = np.array([[0.0, 0.0],
[0.0, 0.0],
[4.24275173e-08, -3.69569698e-08],
[-2.58720939e-09, 7.52706374e-09]])
_run_answer_test(pos_input, pos_output, neighbors, grad_output,
False, 0.1, 2)
def _run_answer_test(pos_input, pos_output, neighbors, grad_output,
verbose=False, perplexity=0.1, skip_num_points=0):
distances = pairwise_distances(pos_input).astype(np.float32)
args = distances, perplexity, verbose
pos_output = pos_output.astype(np.float32)
neighbors = neighbors.astype(np.int64)
pij_input = _joint_probabilities(*args)
pij_input = squareform(pij_input).astype(np.float32)
grad_bh = np.zeros(pos_output.shape, dtype=np.float32)
_barnes_hut_tsne.gradient(pij_input, pos_output, neighbors,
grad_bh, 0.5, 2, 1, skip_num_points=0)
assert_array_almost_equal(grad_bh, grad_output, decimal=4)
def test_verbose():
# Verbose options write to stdout.
random_state = check_random_state(0)
tsne = TSNE(verbose=2)
X = random_state.randn(5, 2)
old_stdout = sys.stdout
sys.stdout = StringIO()
try:
tsne.fit_transform(X)
finally:
out = sys.stdout.getvalue()
sys.stdout.close()
sys.stdout = old_stdout
assert("[t-SNE]" in out)
assert("Computing pairwise distances" in out)
assert("Computed conditional probabilities" in out)
assert("Mean sigma" in out)
assert("Finished" in out)
assert("early exaggeration" in out)
assert("Finished" in out)
def test_chebyshev_metric():
# t-SNE should allow metrics that cannot be squared (issue #3526).
random_state = check_random_state(0)
tsne = TSNE(metric="chebyshev")
X = random_state.randn(5, 2)
tsne.fit_transform(X)
def test_reduction_to_one_component():
# t-SNE should allow reduction to one component (issue #4154).
random_state = check_random_state(0)
tsne = TSNE(n_components=1)
X = random_state.randn(5, 2)
X_embedded = tsne.fit(X).embedding_
assert(np.all(np.isfinite(X_embedded)))
def test_no_sparse_on_barnes_hut():
# No sparse matrices allowed on Barnes-Hut.
random_state = check_random_state(0)
X = random_state.randn(100, 2)
X[(np.random.randint(0, 100, 50), np.random.randint(0, 2, 50))] = 0.0
X_csr = sp.csr_matrix(X)
tsne = TSNE(n_iter=199, method='barnes_hut')
assert_raises_regexp(TypeError, "A sparse matrix was.*",
tsne.fit_transform, X_csr)
def test_64bit():
# Ensure 64bit arrays are handled correctly.
random_state = check_random_state(0)
methods = ['barnes_hut', 'exact']
for method in methods:
for dt in [np.float32, np.float64]:
X = random_state.randn(100, 2).astype(dt)
tsne = TSNE(n_components=2, perplexity=2, learning_rate=100.0,
random_state=0, method=method)
tsne.fit_transform(X)
def test_barnes_hut_angle():
# When Barnes-Hut's angle=0 this corresponds to the exact method.
angle = 0.0
perplexity = 10
n_samples = 100
for n_components in [2, 3]:
n_features = 5
degrees_of_freedom = float(n_components - 1.0)
random_state = check_random_state(0)
distances = random_state.randn(n_samples, n_features)
distances = distances.astype(np.float32)
distances = distances.dot(distances.T)
np.fill_diagonal(distances, 0.0)
params = random_state.randn(n_samples, n_components)
P = _joint_probabilities(distances, perplexity, False)
kl, gradex = _kl_divergence(params, P, degrees_of_freedom, n_samples,
n_components)
k = n_samples - 1
bt = BallTree(distances)
distances_nn, neighbors_nn = bt.query(distances, k=k + 1)
neighbors_nn = neighbors_nn[:, 1:]
Pbh = _joint_probabilities_nn(distances, neighbors_nn,
perplexity, False)
kl, gradbh = _kl_divergence_bh(params, Pbh, neighbors_nn,
degrees_of_freedom, n_samples,
n_components, angle=angle,
skip_num_points=0, verbose=False)
assert_array_almost_equal(Pbh, P, decimal=5)
assert_array_almost_equal(gradex, gradbh, decimal=5)
def test_quadtree_similar_point():
# Introduce a point into a quad tree where a similar point already exists.
# Test will hang if it doesn't complete.
Xs = []
# check the case where points are actually different
Xs.append(np.array([[1, 2], [3, 4]], dtype=np.float32))
# check the case where points are the same on X axis
Xs.append(np.array([[1.0, 2.0], [1.0, 3.0]], dtype=np.float32))
# check the case where points are arbitrarily close on X axis
Xs.append(np.array([[1.00001, 2.0], [1.00002, 3.0]], dtype=np.float32))
# check the case where points are the same on Y axis
Xs.append(np.array([[1.0, 2.0], [3.0, 2.0]], dtype=np.float32))
# check the case where points are arbitrarily close on Y axis
Xs.append(np.array([[1.0, 2.00001], [3.0, 2.00002]], dtype=np.float32))
# check the case where points are arbitrarily close on both axes
Xs.append(np.array([[1.00001, 2.00001], [1.00002, 2.00002]],
dtype=np.float32))
# check the case where points are arbitrarily close on both axes
# close to machine epsilon - x axis
Xs.append(np.array([[1, 0.0003817754041], [2, 0.0003817753750]],
dtype=np.float32))
# check the case where points are arbitrarily close on both axes
# close to machine epsilon - y axis
Xs.append(np.array([[0.0003817754041, 1.0], [0.0003817753750, 2.0]],
dtype=np.float32))
for X in Xs:
counts = np.zeros(3, dtype='int64')
_barnes_hut_tsne.check_quadtree(X, counts)
m = "Tree consistency failed: unexpected number of points at root node"
assert_equal(counts[0], counts[1], m)
m = "Tree consistency failed: unexpected number of points on the tree"
assert_equal(counts[0], counts[2], m)
def test_index_offset():
# Make sure translating between 1D and N-D indices are preserved
assert_equal(_barnes_hut_tsne.test_index2offset(), 1)
assert_equal(_barnes_hut_tsne.test_index_offset(), 1)
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