def test_prior(kernel):
# Test that GP prior has mean 0 and identical variances.
gpr = GaussianProcessRegressor(kernel=kernel)
y_mean, y_cov = gpr.predict(X, return_cov=True)
assert_almost_equal(y_mean, 0, 5)
if len(gpr.kernel.theta) > 1:
# XXX: quite hacky, works only for current kernels
assert_almost_equal(np.diag(y_cov), np.exp(kernel.theta[0]), 5)
else:
assert_almost_equal(np.diag(y_cov), 1, 5)
def test_lml_gradient(kernel):
# Compare analytic and numeric gradient of log marginal likelihood.
gpr = GaussianProcessRegressor(kernel=kernel).fit(X, y)
lml, lml_gradient = gpr.log_marginal_likelihood(kernel.theta, True)
lml_gradient_approx = \
approx_fprime(kernel.theta,
lambda theta: gpr.log_marginal_likelihood(theta,
False),
1e-10)
assert_almost_equal(lml_gradient, lml_gradient_approx, 3)
def test_sample_statistics(kernel):
# Test that statistics of samples drawn from GP are correct.
gpr = GaussianProcessRegressor(kernel=kernel).fit(X, y)
y_mean, y_cov = gpr.predict(X2, return_cov=True)
samples = gpr.sample_y(X2, 300000)
# More digits accuracy would require many more samples
assert_almost_equal(y_mean, np.mean(samples, 1), 1)
assert_almost_equal(
np.diag(y_cov) / np.diag(y_cov).max(),
np.var(samples, 1) / np.diag(y_cov).max(), 1)
def test_gpr_correct_error_message():
X = np.arange(12).reshape(6, -1)
y = np.ones(6)
kernel = DotProduct()
gpr = GaussianProcessRegressor(kernel=kernel, alpha=0.0)
assert_raise_message(
np.linalg.LinAlgError, "The kernel, %s, is not returning a "
"positive definite matrix. Try gradually increasing "
"the 'alpha' parameter of your "
"GaussianProcessRegressor estimator." % kernel, gpr.fit, X, y)
def test_duplicate_input(kernel):
# Test GPR can handle two different output-values for the same input.
gpr_equal_inputs = GaussianProcessRegressor(kernel=kernel, alpha=1e-2)
gpr_similar_inputs = GaussianProcessRegressor(kernel=kernel, alpha=1e-2)
X_ = np.vstack((X, X[0]))
y_ = np.hstack((y, y[0] + 1))
gpr_equal_inputs.fit(X_, y_)
X_ = np.vstack((X, X[0] + 1e-15))
y_ = np.hstack((y, y[0] + 1))
gpr_similar_inputs.fit(X_, y_)
X_test = np.linspace(0, 10, 100)[:, None]
y_pred_equal, y_std_equal = \
gpr_equal_inputs.predict(X_test, return_std=True)
y_pred_similar, y_std_similar = \
gpr_similar_inputs.predict(X_test, return_std=True)
assert_almost_equal(y_pred_equal, y_pred_similar)
assert_almost_equal(y_std_equal, y_std_similar)
def test_anisotropic_kernel():
# Test that GPR can identify meaningful anisotropic length-scales.
# We learn a function which varies in one dimension ten-times slower
# than in the other. The corresponding length-scales should differ by at
# least a factor 5
rng = np.random.RandomState(0)
X = rng.uniform(-1, 1, (50, 2))
y = X[:, 0] + 0.1 * X[:, 1]
kernel = RBF([1.0, 1.0])
gpr = GaussianProcessRegressor(kernel=kernel).fit(X, y)
assert (np.exp(gpr.kernel_.theta[1]) > np.exp(gpr.kernel_.theta[0]) * 5)
def test_random_starts():
# Test that an increasing number of random-starts of GP fitting only
# increases the log marginal likelihood of the chosen theta.
n_samples, n_features = 25, 2
rng = np.random.RandomState(0)
X = rng.randn(n_samples, n_features) * 2 - 1
y = np.sin(X).sum(axis=1) + np.sin(3 * X).sum(axis=1) \
+ rng.normal(scale=0.1, size=n_samples)
kernel = C(1.0, (1e-2, 1e2)) \
* RBF(length_scale=[1.0] * n_features,
length_scale_bounds=[(1e-4, 1e+2)] * n_features) \
+ WhiteKernel(noise_level=1e-5, noise_level_bounds=(1e-5, 1e1))
last_lml = -np.inf
for n_restarts_optimizer in range(5):
gp = GaussianProcessRegressor(
kernel=kernel,
n_restarts_optimizer=n_restarts_optimizer,
random_state=0,
).fit(X, y)
lml = gp.log_marginal_likelihood(gp.kernel_.theta)
assert lml > last_lml - np.finfo(np.float32).eps
last_lml = lml
def test_no_fit_default_predict():
# Test that GPR predictions without fit does not break by default.
default_kernel = (C(1.0, constant_value_bounds="fixed") *
RBF(1.0, length_scale_bounds="fixed"))
gpr1 = GaussianProcessRegressor()
_, y_std1 = gpr1.predict(X, return_std=True)
_, y_cov1 = gpr1.predict(X, return_cov=True)
gpr2 = GaussianProcessRegressor(kernel=default_kernel)
_, y_std2 = gpr2.predict(X, return_std=True)
_, y_cov2 = gpr2.predict(X, return_cov=True)
assert_array_almost_equal(y_std1, y_std2)
assert_array_almost_equal(y_cov1, y_cov2)
def test_custom_optimizer(kernel):
# Test that GPR can use externally defined optimizers.
# Define a dummy optimizer that simply tests 50 random hyperparameters
def optimizer(obj_func, initial_theta, bounds):
rng = np.random.RandomState(0)
theta_opt, func_min = \
initial_theta, obj_func(initial_theta, eval_gradient=False)
for _ in range(50):
theta = np.atleast_1d(
rng.uniform(np.maximum(-2, bounds[:, 0]),
np.minimum(1, bounds[:, 1])))
f = obj_func(theta, eval_gradient=False)
if f < func_min:
theta_opt, func_min = theta, f
return theta_opt, func_min
gpr = GaussianProcessRegressor(kernel=kernel, optimizer=optimizer)
gpr.fit(X, y)
# Checks that optimizer improved marginal likelihood
assert (gpr.log_marginal_likelihood(gpr.kernel_.theta) >
gpr.log_marginal_likelihood(gpr.kernel.theta))
def test_K_inv_reset(kernel):
y2 = f(X2).ravel()
# Test that self._K_inv is reset after a new fit
gpr = GaussianProcessRegressor(kernel=kernel).fit(X, y)
assert hasattr(gpr, '_K_inv')
assert gpr._K_inv is None
gpr.predict(X, return_std=True)
assert gpr._K_inv is not None
gpr.fit(X2, y2)
assert gpr._K_inv is None
gpr.predict(X2, return_std=True)
gpr2 = GaussianProcessRegressor(kernel=kernel).fit(X2, y2)
gpr2.predict(X2, return_std=True)
# the value of K_inv should be independent of the first fit
assert_array_equal(gpr._K_inv, gpr2._K_inv)
def test_y_multioutput():
# Test that GPR can deal with multi-dimensional target values
y_2d = np.vstack((y, y * 2)).T
# Test for fixed kernel that first dimension of 2d GP equals the output
# of 1d GP and that second dimension is twice as large
kernel = RBF(length_scale=1.0)
gpr = GaussianProcessRegressor(kernel=kernel,
optimizer=None,
normalize_y=False)
gpr.fit(X, y)
gpr_2d = GaussianProcessRegressor(kernel=kernel,
optimizer=None,
normalize_y=False)
gpr_2d.fit(X, y_2d)
y_pred_1d, y_std_1d = gpr.predict(X2, return_std=True)
y_pred_2d, y_std_2d = gpr_2d.predict(X2, return_std=True)
_, y_cov_1d = gpr.predict(X2, return_cov=True)
_, y_cov_2d = gpr_2d.predict(X2, return_cov=True)
assert_almost_equal(y_pred_1d, y_pred_2d[:, 0])
assert_almost_equal(y_pred_1d, y_pred_2d[:, 1] / 2)
# Standard deviation and covariance do not depend on output
assert_almost_equal(y_std_1d, y_std_2d)
assert_almost_equal(y_cov_1d, y_cov_2d)
y_sample_1d = gpr.sample_y(X2, n_samples=10)
y_sample_2d = gpr_2d.sample_y(X2, n_samples=10)
assert_almost_equal(y_sample_1d, y_sample_2d[:, 0])
# Test hyperparameter optimization
for kernel in kernels:
gpr = GaussianProcessRegressor(kernel=kernel, normalize_y=True)
gpr.fit(X, y)
gpr_2d = GaussianProcessRegressor(kernel=kernel, normalize_y=True)
gpr_2d.fit(X, np.vstack((y, y)).T)
assert_almost_equal(gpr.kernel_.theta, gpr_2d.kernel_.theta, 4)
def test_y_normalization(kernel):
# Test normalization of the target values in GP
# Fitting non-normalizing GP on normalized y and fitting normalizing GP
# on unnormalized y should yield identical results
y_mean = y.mean(0)
y_norm = y - y_mean
# Fit non-normalizing GP on normalized y
gpr = GaussianProcessRegressor(kernel=kernel)
gpr.fit(X, y_norm)
# Fit normalizing GP on unnormalized y
gpr_norm = GaussianProcessRegressor(kernel=kernel, normalize_y=True)
gpr_norm.fit(X, y)
# Compare predicted mean, std-devs and covariances
y_pred, y_pred_std = gpr.predict(X2, return_std=True)
y_pred = y_mean + y_pred
y_pred_norm, y_pred_std_norm = gpr_norm.predict(X2, return_std=True)
assert_almost_equal(y_pred, y_pred_norm)
assert_almost_equal(y_pred_std, y_pred_std_norm)
_, y_cov = gpr.predict(X2, return_cov=True)
_, y_cov_norm = gpr_norm.predict(X2, return_cov=True)
assert_almost_equal(y_cov, y_cov_norm)
def test_predict_cov_vs_std(kernel):
# Test that predicted std.-dev. is consistent with cov's diagonal.
gpr = GaussianProcessRegressor(kernel=kernel).fit(X, y)
y_mean, y_cov = gpr.predict(X2, return_cov=True)
y_mean, y_std = gpr.predict(X2, return_std=True)
assert_almost_equal(np.sqrt(np.diag(y_cov)), y_std)
def test_no_optimizer():
# Test that kernel parameters are unmodified when optimizer is None.
kernel = RBF(1.0)
gpr = GaussianProcessRegressor(kernel=kernel, optimizer=None).fit(X, y)
assert np.exp(gpr.kernel_.theta) == 1.0
y = np.sin(X).ravel()
y += 3 * (0.5 - rng.rand(X.shape[0])) # add noise
# Fit KernelRidge with parameter selection based on 5-fold cross validation
param_grid = {"alpha": [1e0, 1e-1, 1e-2, 1e-3],
"kernel": [ExpSineSquared(l, p)
for l in np.logspace(-2, 2, 10)
for p in np.logspace(0, 2, 10)]}
kr = GridSearchCV(KernelRidge(), param_grid=param_grid)
stime = time.time()
kr.fit(X, y)
print("Time for KRR fitting: %.3f" % (time.time() - stime))
gp_kernel = ExpSineSquared(1.0, 5.0, periodicity_bounds=(1e-2, 1e1)) \
+ WhiteKernel(1e-1)
gpr = GaussianProcessRegressor(kernel=gp_kernel)
stime = time.time()
gpr.fit(X, y)
print("Time for GPR fitting: %.3f" % (time.time() - stime))
# Predict using kernel ridge
X_plot = np.linspace(0, 20, 10000)[:, None]
stime = time.time()
y_kr = kr.predict(X_plot)
print("Time for KRR prediction: %.3f" % (time.time() - stime))
# Predict using gaussian process regressor
stime = time.time()
y_gpr = gpr.predict(X_plot, return_std=False)
print("Time for GPR prediction: %.3f" % (time.time() - stime))
from matplotlib import pyplot as plt
from matplotlib.colors import LogNorm
from mrex.gaussian_process import GaussianProcessRegressor
from mrex.gaussian_process.kernels import RBF, WhiteKernel
rng = np.random.RandomState(0)
X = rng.uniform(0, 5, 20)[:, np.newaxis]
y = 0.5 * np.sin(3 * X[:, 0]) + rng.normal(0, 0.5, X.shape[0])
# First run
plt.figure()
kernel = 1.0 * RBF(length_scale=100.0, length_scale_bounds=(1e-2, 1e3)) \
+ WhiteKernel(noise_level=1, noise_level_bounds=(1e-10, 1e+1))
gp = GaussianProcessRegressor(kernel=kernel, alpha=0.0).fit(X, y)
X_ = np.linspace(0, 5, 100)
y_mean, y_cov = gp.predict(X_[:, np.newaxis], return_cov=True)
plt.plot(X_, y_mean, 'k', lw=3, zorder=9)
plt.fill_between(X_,
y_mean - np.sqrt(np.diag(y_cov)),
y_mean + np.sqrt(np.diag(y_cov)),
alpha=0.5,
color='k')
plt.plot(X_, 0.5 * np.sin(3 * X_), 'r', lw=3, zorder=9)
plt.scatter(X[:, 0], y, c='r', s=50, zorder=10, edgecolors=(0, 0, 0))
plt.title("Initial: %s\nOptimum: %s\nLog-Marginal-Likelihood: %s" %
(kernel, gp.kernel_, gp.log_marginal_likelihood(gp.kernel_.theta)))
plt.tight_layout()
# Second run