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December 15, 2015 08:49
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Experiment on gcv illustrating the problem with sklearn's gcv.
This occurs when p > n: due to centering, the design matrix becomes rank deficient in the scikit implementation, which messes numerical aspects and makes the sklearn's selection really bad.
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import numpy as np | |
from sklearn import linear_model | |
def _gcv(X, y, alphas): | |
"""Local gcv""" | |
# singular values of the design matrix | |
_, s, _ = np.linalg.svd(X, 0) | |
clf = linear_model.Ridge() | |
best_gcv = np.inf | |
for alpha in alphas: | |
dof = np.sum(s ** 2 / (s ** 2 + alpha)) # ridge degrees of freedom | |
clf.alpha = alpha | |
clf.fit(X, y) | |
sse = (1 - clf.score(X, y)) * np.var(y) * n1 | |
gcv_ = sse / n1 / (1 - dof / n1) ** 2 | |
if n1 > p: | |
M = np.dot(np.dot( | |
X, np.linalg.inv(np.dot(X.T, X) + alpha * np.eye(p))), X.T) | |
else: | |
K = np.dot(X, X.T) | |
M = (K - np.dot(np.dot(K, np.linalg.inv(K + np.eye(n1) * alpha)), K)) / alpha | |
gcv_ = np.sum(((y - clf.predict(X)) / (1 - np.diag(M))) ** 2) | |
if gcv_ < best_gcv: | |
best_gcv = gcv_ | |
best_alpha = alpha | |
return best_alpha, best_gcv | |
# set the parameters | |
alphas = np.logspace(-2, 6, 9) | |
n1, p = 100, 200 | |
# n1: number of training samples | |
# p: number of features | |
np.random.seed([2]) | |
# generate the data | |
y, X, beta = (np.random.randn(n1), np.random.randn(n1, p), np.random.randn(p)) | |
beta *= .1 # control the SNR | |
y += np.dot(X, beta) | |
alpha, _ = _gcv(X, y, alphas) | |
# try with sklearn's GCV | |
gcv1 = linear_model.RidgeCV(alphas=alphas).fit(X, y) | |
print 'sklearns, alpha: ', gcv1.alpha_, 'local implementation: ', alpha | |
gcv2 = linear_model.RidgeCV(alphas=[alpha]).fit(X, y) | |
# our estimate is actually much better than scikit learn's one | |
print 'error on beta: %f %f' % (np.sum((gcv1.coef_ - beta) ** 2), | |
np.sum((gcv2.coef_ - beta) ** 2)) | |
# this can easily be fixed by not applying the centering of the matrix X | |
# sklearn.linear_model.ridge, line 564 |
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