Bandwidth Selection for Gaussian Kernel Ridge Regression via Jacobian Control

Most machine learning methods require tuning of hyper-parameters. For kernel ridge regression with the Gaussian kernel, the hyper-parameter is the bandwidth. The bandwidth specifies the length-scale of the kernel and has to be carefully selected in order to obtain a model with good generalization. The default methods for bandwidth selection is cross-validation and marginal likelihood maximization, which often yields good results, albeit at high computational costs. Furthermore, the estimates provided by these methods tend to have very high variance, especially when training data are scarce. Inspired by Jacobian regularization, we formulate an approximate expression for how the derivatives of the functions inferred by kernel ridge regression with the Gaussian kernel depend on the kernel bandwidth. We then use this expression to propose a closed-form, computationally feather-light, bandwidth selection heuristic based on controlling the Jacobian. In addition, the Jacobian expression illuminates how the bandwidth selection is a trade-off between the smoothness of the inferred function, and the conditioning of the training data kernel matrix. We show on real and synthetic data that compared to cross-validation and marginal likelihood maximization, our method is considerably faster and considerably more stable in terms of bandwidth selection.