TL,DR: It appears that, contrary to oft-repeated advice, leave-one-out cross validation (LOO-CV) — that is, $K$-fold CV with $K$ (the number of folds) equal to $N$ (the number of training observations) — yields estimates of the generalization error that are the least variable for any $K$, not the most variable, assuming a certain stability condition on either the model/algorithm, the dataset, or both (I’m not sure which is correct as I don’t really understand this stability condition).
- Can someone clearly explain what exactly this stability condition is?
- Is it true that linear regression is one such “stable” algorithm, implying that in that context, LOO-CV is strictly the best choice of CV as far as bias and variance of the estimates of generalization error are concerned?
The conventional wisdom is that the choice of $K$ in $K$-fold CV follows a bias-variance tradeoff, such lower values of $K$ (approaching 2) lead to estimates of the generalization error that have more pessimistic bias, but lower variance, while higher values of $K$ (approaching $N$) lead to estimates that are less biased, but with greater variance. The conventional explanation for this phenomenon of variance increasing with $K$ is given perhaps most prominently in The Elements of Statistical Learning (Section 7.10.1):
With K=N, the cross-validation estimator is approximately unbiased for the true (expected) prediction error, but can have high variance because the N “training sets” are so similar to one another.
The implication being that the $N$ validation errors are more highly correlated so that their sum is more variable. This line of reasoning has been repeated in many answers on this site (e.g., here, here, here, here, here, here, and here) as well as on various blogs and etc. But a detailed analysis is virtually never given, instead only an intuition or brief sketch of what an analysis might look like.
One can however find contradictory statements, usually citing a certain “stability” condition that I don’t really understand. For example, this contradictory answer quotes a couple paragraphs from a 2015 paper which says, among other things, “For models/modeling procedures with low instability, LOO often has the smallest variability” (emphasis added). This paper (section 5.2) seems to agree that LOO represents the least variable choice of $K$ as long as the model/algorithm is “stable.” Taking even another stance on the issue, there is also this paper (Corollary 2), which says “The variance of $k$ fold cross validation […] does not depend on $k$,” again citing a certain “stability” condition.
The explanation about why LOO might be the most variable $K$-fold CV is intuitive enough, but there is a counter-intuition. The final CV estimate of the mean squared error (MSE) is the mean of the MSE estimates in each fold. So as $K$ increases up to $N$, the CV estimate is the mean of an increasing number of random variables. And we know that the variance of a mean decreases with the number of variables being averaged over. So in order for LOO to be the most variable $K$-fold CV, it would have to be true that the increase in variance due to the increased correlation among the MSE estimates outweighs the decrease in variance due to the greater number of folds being averaged over. And it is not at all obvious that this is true.
Having become thoroughly confused thinking about all this, I decided to run a little simulation for the linear regression case. I simulated 10,000 datasets with $N$=50 and 3 uncorrelated predictors, each time estimating the generalization error using $K$-fold CV with $K$=2, 5, 10, or 50=$N$. The R code is here. Here are the resulting means and variances of the CV estimates across all 10,000 datasets (in MSE units):
k = 2 k = 5 k = 10 k = n = 50 mean 1.187 1.108 1.094 1.087 variance 0.094 0.058 0.053 0.051
These results show the expected pattern that higher values of $K$ lead to a less pessimistic bias, but also appear to confirm that the variance of the CV estimates is lowest, not highest, in the LOO case.
So it appears that linear regression is one of the “stable” cases mentioned in the papers above, where increasing $K$ is associated with decreasing rather than increasing variance in the CV estimates. But what I still don’t understand is:
- What precisely is this “stability” condition? Does it apply to models/algorithms, datasets, or both to some extent?
- Is there an intuitive way to think about this stability?
- What are other examples of stable and unstable models/algorithms or datasets?
- Is it relatively safe to assume that most models/algorithms or datasets are “stable” and therefore that $K$ should generally be chosen as high as is computationally feasible?