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 Kernel Methods


On Kernel Eigen-alignments of KRR: Reconstruction and Generalization

arXiv.org Machine Learning

This paper investigates the critical role of eigenalignments between the kernel matrix and learning targets in achieving robust generalization in learning problems. We establish a direct connection between generalization performance in kernel methods and the estimation of eigenvectors and eigenvalues of matrices, offering a more intuitive understanding compared to prior work with minimal assumptions. We also show that, since the prediction task in KRR is essentially the weighted sum of eigenvectors/singular vectors, by analyzing how much error can be caused by perturbations to the kernel matrix, we can then derive a bound on this generalization error using the estimation stability of matrix eigenvalues and eigenvectors. Compared with previous work, our analysis concentrates on finite-sample settings and on the generalization error arising from having a suboptimal finite training set. Our findings reveal that in kernel methods, as long as the kernel is of high rank, the near-zero reconstruction error can be trivially obtained, implying that the reconstruction error will have limited predictive power for generalization. Finally, we establish a generalization bound from an eigenvalues/eigenvectors estimation perspective, showing that strong generalization requires increasing eigenvector alignment, eigenvalue magnitude, or gaps between consecutive eigenvalues.


Provably Strict Generalisation Benefit for Invariance in Kernel Methods

Neural Information Processing Systems

It is a commonly held belief that enforcing invariance improves generalisation. Although this approach enjoys widespread popularity, it is only very recently that a rigorous theoretical demonstration of this benefit has been established. In this work we build on the function space perspective of Elesedy and Zaidi [8] to derive a strictly non-zero generalisation benefit of incorporating invariance in kernel ridge regression when the target is invariant to the action of a compact group. We study invariance enforced by feature averaging and find that generalisation is governed by a notion of effective dimension that arises from the interplay between the kernel and the group. In building towards this result, we find that the action of the group induces an orthogonal decomposition of both the reproducing kernel Hilbert space and its kernel, which may be of interest in its own right.


Inverse M-Kernels for Linear Universal Approximators of Non-Negative Functions

Neural Information Processing Systems

Kernel methods are widely utilized in machine learning field to learn, from training data, a latent function in a reproducing kernel Hilbert space. It is well known that the approximator thus obtained usually achieves a linear representation, which brings various computational benefits, while maintaining great representation power (i.e., universal approximation). However, when non-negativity constraints are imposed on the function's outputs, the literature usually takes the kernel method-based approximators as offering linear representations at the expense of limited model flexibility or good representation power by allowing for their nonlinear forms. The main contribution of this paper is to derive a sufficient condition for a positive definite kernel so that it may construct flexible and linear approximators of non-negative functions. We call a kernel function that offers these attributes an; it is reminiscent of the inverse M-matrix. Furthermore, we show that for a one-dimensional input space, universal exponential/Abel kernels are inverse M-kernels and construct linear universal approximators of non-negative functions. To the best of our knowledge, it is the first time that the existence of linear universal approximators of non-negative functions has been elucidated. We confirm the effectiveness of our results by experiments on the problems of non-negativity-constrained regression, density estimation, and intensity estimation. Finally, we discuss issues and perspectives on multi-dimensional input settings.


Kernel functions based on triplet comparisons

Neural Information Processing Systems

Given only information in the form of similarity triplets Object A is more similar to object B than to object C about a data set, we propose two ways of defining a kernel function on the data set. While previous approaches construct a low-dimensional Euclidean embedding of the data set that reflects the given similarity triplets, we aim at defining kernel functions that correspond to high-dimensional embeddings. These kernel functions can subsequently be used to apply any kernel method to the data set.


Quadrature-based features for kernel approximation

Neural Information Processing Systems

We consider the problem of improving kernel approximation via randomized feature maps. These maps arise as Monte Carlo approximation to integral representations of kernel functions and scale up kernel methods for larger datasets. Based on an efficient numerical integration technique, we propose a unifying approach that reinterprets the previous random features methods and extends to better estimates of the kernel approximation. We derive the convergence behavior and conduct an extensive empirical study that supports our hypothesis.





Inverse M-Kernels for Linear Universal Approximators of Non-Negative Functions

Neural Information Processing Systems

Kernel methods are widely utilized in machine learning field to learn, from training data, a latent function in a reproducing kernel Hilbert space. It is well known that the approximator thus obtained usually achieves a linear representation, which brings various computational benefits, while maintaining great representation power (i.e., universal approximation). However, when non-negativity constraints are imposed on the function's outputs, the literature usually takes the kernel method-based approximators as offering linear representations at the expense of limited model flexibility or good representation power by allowing for their nonlinear forms. The main contribution of this paper is to derive a sufficient condition for a positive definite kernel so that it may construct flexible and linear approximators of non-negative functions. We call a kernel function that offers these attributes an inverse M-kernel; it is a generalization of the inverse M-matrix. Furthermore, we show that for a one-dimensional input space, universal exponential/Abel kernels are inverse M-kernels and construct linear universal approxima-tors of non-negative functions. To the best of our knowledge, it is the first time that the existence of linear universal approximators of non-negative functions has been elucidated. We confirm the effectiveness of our results by experiments on the problems of non-negativity-constrained regression, density estimation, and intensity estimation. Finally, we discuss issues and perspectives on multi-dimensional input settings.