Code Example for Cross-validation and \( k \)-fold Cross-validation

The code here uses Ridge regression with cross-validation (CV) resampling and \( k \)-fold CV in order to fit a specific polynomial.

import numpy as np
import matplotlib.pyplot as plt
from sklearn.model_selection import KFold
from sklearn.linear_model import Ridge
from sklearn.model_selection import cross_val_score
from sklearn.preprocessing import PolynomialFeatures

# A seed just to ensure that the random numbers are the same for every run.
# Useful for eventual debugging.
np.random.seed(3155)

# Generate the data.
nsamples = 100
x = np.random.randn(nsamples)
y = 3*x**2 + np.random.randn(nsamples)

## Cross-validation on Ridge regression using KFold only

# Decide degree on polynomial to fit
poly = PolynomialFeatures(degree = 6)

# Decide which values of lambda to use
nlambdas = 500
lambdas = np.logspace(-3, 5, nlambdas)

# Initialize a KFold instance
k = 5
kfold = KFold(n_splits = k)

# Perform the cross-validation to estimate MSE
scores_KFold = np.zeros((nlambdas, k))

i = 0
for lmb in lambdas:
    ridge = Ridge(alpha = lmb)
    j = 0
    for train_inds, test_inds in kfold.split(x):
        xtrain = x[train_inds]
        ytrain = y[train_inds]

        xtest = x[test_inds]
        ytest = y[test_inds]

        Xtrain = poly.fit_transform(xtrain[:, np.newaxis])
        ridge.fit(Xtrain, ytrain[:, np.newaxis])

        Xtest = poly.fit_transform(xtest[:, np.newaxis])
        ypred = ridge.predict(Xtest)

        scores_KFold[i,j] = np.sum((ypred - ytest[:, np.newaxis])**2)/np.size(ypred)

        j += 1
    i += 1


estimated_mse_KFold = np.mean(scores_KFold, axis = 1)

## Cross-validation using cross_val_score from sklearn along with KFold

# kfold is an instance initialized above as:
# kfold = KFold(n_splits = k)

estimated_mse_sklearn = np.zeros(nlambdas)
i = 0
for lmb in lambdas:
    ridge = Ridge(alpha = lmb)

    X = poly.fit_transform(x[:, np.newaxis])
    estimated_mse_folds = cross_val_score(ridge, X, y[:, np.newaxis], scoring='neg_mean_squared_error', cv=kfold)

    # cross_val_score return an array containing the estimated negative mse for every fold.
    # we have to the the mean of every array in order to get an estimate of the mse of the model
    estimated_mse_sklearn[i] = np.mean(-estimated_mse_folds)

    i += 1

## Plot and compare the slightly different ways to perform cross-validation

plt.figure()

plt.plot(np.log10(lambdas), estimated_mse_sklearn, label = 'cross_val_score')
plt.plot(np.log10(lambdas), estimated_mse_KFold, 'r--', label = 'KFold')

plt.xlabel('log10(lambda)')
plt.ylabel('mse')

plt.legend()

plt.show()