Diffusion Maps Kernel Ridge Regression

Abstract

In this paper, we study kernel ridge regression using the data-driven diffusion maps (DM) kernel, which is constructed through algebraic manipulations of the diffusion maps algorithm. Under the assumptions that the data lie on a manifold and are sampled uniformly, we prove that the appropriately scaled DM kernel converges uniformly to the heat kernel on the manifold for sufficiently large times as the dataset size increases and the kernel bandwidth is scaled appropriately. Consequently, the limiting Reproducing Kernel Hilbert Space (RKHS) induced by the DM kernel coincides with the RKHS associated with the heat kernel on the manifold. We further show that the RKHS induced by the DM kernel is isometrically isomorphic to the RKHS of the Gaussian kernel, which is continuously embedded in the RKHS of a Matérn kernel whose norm is equivalent to an appropriate Sobolev norm. This result implies that standard risk bounds for kernel ridge regression applicable to Matérn kernels also apply to the DM kernel. Finally, we provide numerical results that (1) validate the convergence of the heat kernel approximation, (2) demonstrate the greater expressiveness of the DM kernel compared to the Gaussian kernel for supervised learning over a larger class of functions on manifolds with boundary, and (3) demonstrate the advantage of the DM kernel over the Gaussian kernel in learning functions with varying frequencies and co-dimensions.