Cross-validation Created 2026-09-24 Updated 2026-10-14
Cross-validation estimates predictive performance by repeatedly fitting on one part of the data and evaluating on held-out observations. In K-fold cross-validation, divide training data into disjoint folds ; identifies observation 's fold, and is fitted without fold . The displayed average scores each observation using a rule that did not train on it. Weight by observation count when fold sizes differ. Leave-one-out cross-validation uses one observation per fold. [ref]
For the training error example, three folds contain indices with equal remainder modulo 3. Each fit uses eight observations. The squared-error loss averages for degrees 1, 2, and 7 are , , and respectively. Select degree 2 and refit on all twelve training data observations. The folds reuse scarce data while challenging each candidate to predict unseen responses; they do not touch the final test set.
Any learned preprocessing, including variable selection, must also be fitted within each training fold to avoid data leakage. [ref] Repeated tuning can itself overfit the cross-validation score; nested cross-validation uses inner folds for model selection and outer folds for assessment of that entire procedure. [ref]
Folds use fewer training observations than the final refit, and their scores are dependent because training observations overlap. [ref] Splitting must match deployment: for time series forecasting, rolling-origin cross-validation trains on the past and evaluates later observations, preventing future information from entering a forecast. Ordinary random folds need not answer that forecasting question. [ref]
Generalization is the ability of a fitted prediction rule to perform well on new observations under a specified target probability distribution. It is assessed through prediction error rather than training error. The target distribution and use of data are part of the question: dataset shift can change performance, and data leakage can make an apparent assessment misleading.
Choose a candidate grid of . For each candidate and each , fit the soft-margin support vector machine to all observations except , keeping exactly the same in the unnormalized sum objective. Let be its fitted score. Use a fixed rule for assigning a label when the score is zero. The binary misclassification estimate from Leave-one-out cross-validation is
Choose a minimizing candidate, break tuning ties by a predetermined rule, and refit on all observations. Any estimated preprocessing must also be fitted inside each training fold to avoid data leakage. If a normalized average-loss parameterization is used instead, translate its parameter so that the same is retained when the sample size decreases.
One suitable criterion among the three unpenalized normal linear models is the Akaike information criterion. With estimated mean coefficients and the variance also estimated, minimizing AIC is equivalent to minimizing
The values of are for model1, model2 and model3. This compares fit and complexity rather than choosing solely by individual coefficient significance. The Bayesian information criterion or a common-fold predictive comparison would also be reasonable, depending on the selection objective.
For the ridge regression tuning parameter, use K-fold cross-validation with squared prediction loss:
Use the same folds for every candidate, estimate any centering or scaling within each training fold, choose a minimizing , and refit on all observations. This estimates mean squared prediction error while avoiding data leakage. The printed summaries do not supply all residual sums of squares or validation losses, so they do not determine which model or penalty wins.
Choose to minimize an estimate of out-of-sample mean squared prediction error, commonly K-fold cross-validation or a separate validation set. As increases, the coefficient vector is shrunk toward zero. This generally increases bias of an estimator but decreases variance of an estimator; the minimizing value balances the two contributions in the bias-variance tradeoff. The independent test set in the question can assess the final choice, but repeatedly selecting on that same set would cause data leakage.
The assignment nn.model.i <- nn.model does not construct a fresh untrained Keras model: it aliases an object whose weights were already fitted using every training observation, including the nominally held-out one, and repeated fits continue mutating those weights. This data leakage makes metric2 severely optimistic. Moreover, random leave-one-out validation among reviews from 2012--2025 does not reproduce the dataset shift to new recent reviews that metric1 measures.
Ridge regression Created 2026-09-24 Updated 2026-10-14
Ridge regression fits a linear regression model while penalizing the size of its slope regression coefficients. For a fixed design matrix containing the slope predictors, observed responses , and an unpenalized regression intercept , the objective is
Here is the all-ones vector, and is the squared Euclidean norm of the slopes alone. The first term is the residual sum of squares; the second implements regularization. No random-error assumption is needed to define this fit. The convention is a summed squared-error loss: writing the objective as gives the same fit when .[ref]
For an exact example, reuse the constructed pairs from linear regression. Their sample means are and , and the centered cross-products are and . Thus
The ordinary least squares line has slope and residual sum of squares . At , ridge regression has slope , regression intercept , and residual sum of squares ; at these become , , and . Every line passes through : the penalty reduces the slope while retaining the response sample mean.
Figure 1.
Exact synthetic ridge fits flatten around the sample mean as training RSS increases
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The computational benefit is visible after predictor centering. Write for the design matrix with each column's sample mean subtracted, and . The unpenalized intercept in ridge regression gives , and the closed-form ridge regression estimator solves
For any nonzero vector and , . This positive-definite matrix is therefore invertible even when lacks full column rank, including repeated columns or . The unique penalized slopes resolve the ambiguity of rank-deficient ordinary least squares; they do not supply evidence about slope directions absent from the data. This makes ridge regression useful for multicollinearity.[ref]
Predictor centering and scaling serve different purposes. Centering handles the free regression intercept. Scaling determines what counts as a large slope: replacing by changes its coefficient to for the same predictions, changing its contribution to an unweighted penalty. A common convention forms standard scores using each nonconstant predictor's sample standard deviation , then penalizes slopes in those coordinates. Since , this is the weighted penalty in the original units. Constant columns have and must be removed before this scaling. Scaling is a modelling choice; equal penalties in original units and in standardized units define different fits.[ref]
The singular value decomposition explains the shrinkage. If is the compact decomposition using the positive singular values , with columns of , then
The principal-component shrinkage by ridge regression factors are between and : directions with small singular values are damped most. As , the fitted values approach ; the vanishing-penalty ridge limit recovers the ordinary least squares fitted vector as , even if the slope estimates at zero penalty are nonunique. The covariance and bias of a ridge regression estimator describes the resulting bias-variance tradeoff. A penalty can reduce variance of an estimator while introducing bias of an estimator; the unbounded directional risk of fixed ridge shrinkage rules out a uniform improvement for a fixed positive penalty over all possible signals.[ref]
For a second exact construction, choose a centered orthonormal set of three vectors,
and set and . The squared singular values are and . At , the fitted coordinates along are , retaining and of their ordinary least squares values . At they become , retaining and . The unfittable component contributes to every residual sum of squares, giving total values , , and at penalties . These are constructed fits, not measured prediction results.
Figure 2.
Exact synthetic ridge shrinkage retains the strong singular direction longer than the weak one
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The penalty is a hyperparameter, so fitting slopes at a fixed value and selecting that value are separate tasks. Use a validation set or K-fold cross-validation to compare candidate penalties by held-out squared-error loss. In each split, compute predictor sample means and scales from that split's training data, apply the same transformation to its validation set, and refit the slopes; using held-out information in preprocessing introduces data leakage. Minimum training residual sum of squares cannot select useful shrinkage: ordinary least squares already attains the smallest possible value.[ref] After model selection, refit on all training data with the selected penalty. A separate test set or nested cross-validation assesses the entire selection procedure; a low selected validation score alone is no performance guarantee.[ref]
Test set Created 2026-09-28 Updated 2026-10-14
A test set is held out from both parameter fitting and model selection and is used to estimate the final selected procedure's prediction error. A validation set influences the choice; a test set assesses that choice after it is fixed. The distinction concerns how observations are used, not their file names.
For a fixed rule and an independent test set of size from the target probability distribution,
This test error is an estimate, with sampling uncertainty; it is not a guarantee for each future prediction. Dataset shift changes what performance the estimate represents.
In the overfitting example, all degree choices are fixed in advance, cross-validation uses only training data, and the selected degree is locked before evaluating 400 separate points. Displaying the other curves afterward explains their behavior; it does not authorize selecting by those scores. Repeatedly inspecting a test set and changing the model makes it part of model selection, introducing data leakage and potentially optimistic assessment. [ref]