Cross-validation (statistics)
Cross-validation, sometimes called rotation estimation or out-of-sample testing, is any of various similar model validation techniques for assessing how the results of a statistical analysis will generalize to an independent data set. Cross-validation includes resampling and sample splitting methods that use different portions of the data to test and train a model on different iterations. It is often used in settings where the goal is prediction, and one wants to estimate how accurately a predictive model will perform in practice. It can also be used to assess the quality of a fitted model and the stability of its parameters. In a prediction problem, a model is usually given a dataset of known data on which training is run (training dataset), and a dataset of unknown data (or first seen data) against which the model is tested (called the validation dataset or testing set). The goal of cross-validation is to test the model's ability to predict new data that was not used in estimating it, in order to flag problems like overfitting or selection bias and to give an insight on how the model will generalize to an independent dataset (i.e., an unknown dataset, for instance from a real problem). One round of cross-validation involves partitioning a sample of data into complementary subsets, performing the analysis on one subset (called the training set), and validating the analysis on the other subset (called the validation set or testing set). To reduce variability, in most methods multiple rounds of cross-validation are performed using different partitions, and the validation results are combined (e.g. averaged) over the rounds to give an estimate of the model's predictive performance. In summary, cross-validation combines (averages) measures of fitness in prediction to derive a more accurate estimate of model prediction performance. == Motivation == Assume a model with one or more unknown parameters, and a data set to which the model can be fit (the training data set). The fitting process optimizes the model parameters to make the model fit the training data as well as possible. If an independent sample of validation data is taken from the same population as the training data, it will generally turn out that the model does not fit the validation data as well as it fits the training data. The size of this difference is likely to be large especially when the size of the training data set is small, or when the number of parameters in the model is large. Cross-validation is a way to estimate the size of this effect. === Example: linear regression === In linear regression, there exist real response values y 1 , … , y n {\textstyle y_{1},\ldots ,y_{n}} , and n p-dimensional vector covariates x1, ..., xn. The components of the vector xi are denoted xi1, ..., xip. If least squares is used to fit a function in the form of a hyperplane ŷ = a + βTx to the data (xi, yi) 1 ≤ i ≤ n, then the fit can be assessed using the mean squared error (MSE). The MSE for given estimated parameter values a and β on the training set (xi, yi) 1 ≤ i ≤ n is defined as: MSE = 1 n ∑ i = 1 n ( y i − y ^ i ) 2 = 1 n ∑ i = 1 n ( y i − a − β T x i ) 2 = 1 n ∑ i = 1 n ( y i − a − β 1 x i 1 − ⋯ − β p x i p ) 2 {\displaystyle {\begin{aligned}{\text{MSE}}&={\frac {1}{n}}\sum _{i=1}^{n}(y_{i}-{\hat {y}}_{i})^{2}={\frac {1}{n}}\sum _{i=1}^{n}(y_{i}-a-{\boldsymbol {\beta }}^{T}\mathbf {x} _{i})^{2}\\&={\frac {1}{n}}\sum _{i=1}^{n}(y_{i}-a-\beta _{1}x_{i1}-\dots -\beta _{p}x_{ip})^{2}\end{aligned}}} If the model is correctly specified, it can be shown under mild assumptions that the expected value of the MSE for the training set is (n − p − 1)/(n + p + 1) < 1 times the expected value of the MSE for the validation set (the expected value is taken over the distribution of training sets). Thus, a fitted model and computed MSE on the training set will result in an optimistically biased assessment of how well the model will fit an independent data set. This biased estimate is called the in-sample estimate of the fit, whereas the cross-validation estimate is an out-of-sample estimate. Since in linear regression it is possible to directly compute the factor (n − p − 1)/(n + p + 1) by which the training MSE underestimates the validation MSE under the assumption that the model specification is valid, cross-validation can be used for checking whether the model has been overfitted, in which case the MSE in the validation set will substantially exceed its anticipated value. (Cross-validation in the context of linear regression is also useful in that it can be used to select an optimally regularized cost function.) === General case === In most other regression procedures (e.g. logistic regression), there is no simple formula to compute the expected out-of-sample fit. Cross-validation is, thus, a generally applicable way to predict the performance of a model on unavailable data using numerical computation in place of theoretical analysis. == Types == Two types of cross-validation can be distinguished: exhaustive and non-exhaustive cross-validation. === Exhaustive cross-validation === Exhaustive cross-validation methods are cross-validation methods which learn and test on all possible ways to divide the original sample into a training and a validation set. ==== Leave-p-out cross-validation ==== Leave-p-out cross-validation (LpO CV) involves using p observations as the validation set and the remaining observations as the training set. This is repeated on all ways to cut the original sample on a validation set of p observations and a training set. LpO cross-validation require training and validating the model C p n {\displaystyle C_{p}^{n}} times, where n is the number of observations in the original sample, and where C p n {\displaystyle C_{p}^{n}} is the binomial coefficient. For p > 1 and for even moderately large n, LpO CV can become computationally infeasible. For example, with n = 100 and p = 30, C 30 100 ≈ 3 × 10 25 . {\displaystyle C_{30}^{100}\approx 3\times 10^{25}.} A variant of LpO cross-validation with p=2 known as leave-pair-out cross-validation has been recommended as a nearly unbiased method for estimating the area under ROC curve of binary classifiers. ==== Leave-one-out cross-validation ==== Leave-one-out cross-validation (LOOCV) is a particular case of leave-p-out cross-validation with p = 1. The process looks similar to jackknife; however, with cross-validation one computes a statistic on the left-out sample(s), while with jackknifing one computes a statistic from the kept samples only. LOO cross-validation requires less computation time than LpO cross-validation because there are only C 1 n = n {\displaystyle C_{1}^{n}=n} passes rather than C p n {\displaystyle C_{p}^{n}} . However, n {\displaystyle n} passes may still require quite a large computation time, in which case other approaches such as k-fold cross validation may be more appropriate. Pseudo-code algorithm: Input: x, {vector of length N with x-values of incoming points} y, {vector of length N with y-values of the expected result} interpolate( x_in, y_in, x_out ), { returns the estimation for point x_out after the model is trained with x_in-y_in pairs} Output: err, {estimate for the prediction error} Steps: err ← 0 for i ← 1, ..., N do // define the cross-validation subsets x_in ← (x[1], ..., x[i − 1], x[i + 1], ..., x[N]) y_in ← (y[1], ..., y[i − 1], y[i + 1], ..., y[N]) x_out ← x[i] y_out ← interpolate(x_in, y_in, x_out) err ← err + (y[i] − y_out)^2 end for err ← err/N === Non-exhaustive cross-validation === Non-exhaustive cross validation methods do not compute all ways of splitting the original sample. These methods are approximations of leave-p-out cross-validation. ==== k-fold cross-validation ==== In k-fold cross-validation, the original sample is randomly partitioned into k equal sized subsamples, often referred to as "folds". Of the k subsamples, a single subsample is retained as the validation data for testing the model, and the remaining k − 1 subsamples are used as training data. The cross-validation process is then repeated k times, with each of the k subsamples used exactly once as the validation data. The k results can then be averaged to produce a single estimation. The advantage of this method over repeated random sub-sampling (see below) is that all observations are used for both training and validation, and each observation is used for validation exactly once. 10-fold cross-validation is commonly used, but in general k remains an unfixed parameter. For example, setting k = 2 results in 2-fold cross-validation. In 2-fold cross-validation, the dataset is randomly shuffled into two sets d0 and d1, so that both sets are equal size (this is usually implemented by shuffling the data array and then splitting it in two). We then train on d0 and validate on d1, followed by training on d1 and validating on d0. When k = n (the number of observations), k-fold cross-validation is equivalent to leave-one-out cr
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