Learning in Feature Spaces via Coupled Covariances: Asymmetric Kernel SVD and Nyström method

In contrast with Mercer kernel-based approaches as used e.g., in Kernel Principal Component Analysis (KPCA), it was previously shown that Singular Value Decomposition (SVD) inherently relates to asymmetric kernels and Asymmetric Kernel Singular Value Decomposition (KSVD) has been proposed. However, the existing formulation to KSVD cannot work with infinite-dimensional feature mappings, the variational objective can be unbounded, and needs further numerical evaluation and exploration towards machine learning. In this work, i) we introduce a new asymmetric learning paradigm based on coupled covariance eigenproblem (CCE) through covariance operators, allowing infinite-dimensional feature maps. The solution to CCE is ultimately obtained from the SVD of the induced asymmetric kernel matrix, providing links to KSVD. ii) Starting from the integral equations corresponding to a pair of coupled adjoint eigenfunctions, we formalize the asymmetric Nystr\"om method through a finite sample approximation to speed up training. iii) We provide the first empirical evaluations verifying the practical utility and benefits of KSVD and compare with methods resorting to symmetrization or linear SVD across multiple tasks.

Learning Analysis of Kernel Ridgeless Regression with Asymmetric Kernel Learning

Ridgeless regression has garnered attention among researchers, particularly in light of the ``Benign Overfitting'' phenomenon, where models interpolating noisy samples demonstrate robust generalization. However, kernel ridgeless regression does not always perform well due to the lack of flexibility. This paper enhances kernel ridgeless regression with Locally-Adaptive-Bandwidths (LAB) RBF kernels, incorporating kernel learning techniques to improve performance in both experiments and theory. For the first time, we demonstrate that functions learned from LAB RBF kernels belong to an integral space of Reproducible Kernel Hilbert Spaces (RKHSs). Despite the absence of explicit regularization in the proposed model, its optimization is equivalent to solving an $\ell_0$-regularized problem in the integral space of RKHSs, elucidating the origin of its generalization ability. Taking an approximation analysis viewpoint, we introduce an $l_q$-norm analysis technique (with $0<q<1$) to derive the learning rate for the proposed model under mild conditions. This result deepens our theoretical understanding, explaining that our algorithm's robust approximation ability arises from the large capacity of the integral space of RKHSs, while its generalization ability is ensured by sparsity, controlled by the number of support vectors. Experimental results on both synthetic and real datasets validate our theoretical conclusions.

HeNCler: Node Clustering in Heterophilous Graphs through Learned Asymmetric Similarity

Clustering nodes in heterophilous graphs presents unique challenges due to the asymmetric relationships often overlooked by traditional methods, which moreover assume that good clustering corresponds to high intra-cluster and low inter-cluster connectivity. To address these issues, we introduce HeNCler - a novel approach for Heterophilous Node Clustering. Our method begins by defining a weighted kernel singular value decomposition to create an asymmetric similarity graph, applicable to both directed and undirected graphs. We further establish that the dual problem of this formulation aligns with asymmetric kernel spectral clustering, interpreting learned graph similarities without relying on homophily. We demonstrate the ability to solve the primal problem directly, circumventing the computational difficulties of the dual approach. Experimental evidence confirms that HeNCler significantly enhances performance in node clustering tasks within heterophilous graph contexts.

Sparsity via Sparse Group $k$-max Regularization

For the linear inverse problem with sparsity constraints, the $l_0$ regularized problem is NP-hard, and existing approaches either utilize greedy algorithms to find almost-optimal solutions or to approximate the $l_0$ regularization with its convex counterparts. In this paper, we propose a novel and concise regularization, namely the sparse group $k$-max regularization, which can not only simultaneously enhance the group-wise and in-group sparsity, but also casts no additional restraints on the magnitude of variables in each group, which is especially important for variables at different scales, so that it approximate the $l_0$ norm more closely. We also establish an iterative soft thresholding algorithm with local optimality conditions and complexity analysis provided. Through numerical experiments on both synthetic and real-world datasets, we verify the effectiveness and flexibility of the proposed method.

Self-Attention through Kernel-Eigen Pair Sparse Variational Gaussian Processes

While the great capability of Transformers significantly boosts prediction accuracy, it could also yield overconfident predictions and require calibrated uncertainty estimation, which can be commonly tackled by Gaussian processes (GPs). Existing works apply GPs with symmetric kernels under variational inference to the attention kernel; however, omitting the fact that attention kernels are in essence asymmetric. Moreover, the complexity of deriving the GP posteriors remains high for large-scale data. In this work, we propose Kernel-Eigen Pair Sparse Variational Gaussian Processes (KEP-SVGP) for building uncertainty-aware self-attention where the asymmetry of attention kernels is tackled by Kernel SVD (KSVD) and a reduced complexity is acquired. Through KEP-SVGP, i) the SVGP pair induced by the two sets of singular vectors from KSVD w.r.t. the attention kernel fully characterizes the asymmetry; ii) using only a small set of adjoint eigenfunctions from KSVD, the derivation of SVGP posteriors can be based on the inversion of a diagonal matrix containing singular values, contributing to a reduction in time complexity; iii) an evidence lower bound is derived so that variational parameters can be optimized towards this objective. Experiments verify our excellent performances and efficiency on in-distribution, distribution-shift and out-of-distribution benchmarks.

Can overfitted deep neural networks in adversarial training generalize? -- An approximation viewpoint

Adversarial training is a widely used method to improve the robustness of deep neural networks (DNNs) over adversarial perturbations. However, it is empirically observed that adversarial training on over-parameterized networks often suffers from the \textit{robust overfitting}: it can achieve almost zero adversarial training error while the robust generalization performance is not promising. In this paper, we provide a theoretical understanding of the question of whether overfitted DNNs in adversarial training can generalize from an approximation viewpoint. Specifically, our main results are summarized into three folds: i) For classification, we prove by construction the existence of infinitely many adversarial training classifiers on over-parameterized DNNs that obtain arbitrarily small adversarial training error (overfitting), whereas achieving good robust generalization error under certain conditions concerning the data quality, well separated, and perturbation level. ii) Linear over-parameterization (meaning that the number of parameters is only slightly larger than the sample size) is enough to ensure such existence if the target function is smooth enough. iii) For regression, our results demonstrate that there also exist infinitely many overfitted DNNs with linear over-parameterization in adversarial training that can achieve almost optimal rates of convergence for the standard generalization error. Overall, our analysis points out that robust overfitting can be avoided but the required model capacity will depend on the smoothness of the target function, while a robust generalization gap is inevitable. We hope our analysis will give a better understanding of the mathematical foundations of robustness in DNNs from an approximation view.

Nonlinear functional regression by functional deep neural network with kernel embedding

With the rapid development of deep learning in various fields of science and technology, such as speech recognition, image classification, and natural language processing, recently it is also widely applied in the functional data analysis (FDA) with some empirical success. However, due to the infinite dimensional input, we need a powerful dimension reduction method for functional learning tasks, especially for the nonlinear functional regression. In this paper, based on the idea of smooth kernel integral transformation, we propose a functional deep neural network with an efficient and fully data-dependent dimension reduction method. The architecture of our functional net consists of a kernel embedding step: an integral transformation with a data-dependent smooth kernel; a projection step: a dimension reduction by projection with eigenfunction basis based on the embedding kernel; and finally an expressive deep ReLU neural network for the prediction. The utilization of smooth kernel embedding enables our functional net to be discretization invariant, efficient, and robust to noisy observations, capable of utilizing information in both input functions and responses data, and have a low requirement on the number of discrete points for an unimpaired generalization performance. We conduct theoretical analysis including approximation error and generalization error analysis, and numerical simulations to verify these advantages of our functional net.

Enhancing Kernel Flexibility via Learning Asymmetric Locally-Adaptive Kernels

The lack of sufficient flexibility is the key bottleneck of kernel-based learning that relies on manually designed, pre-given, and non-trainable kernels. To enhance kernel flexibility, this paper introduces the concept of Locally-Adaptive-Bandwidths (LAB) as trainable parameters to enhance the Radial Basis Function (RBF) kernel, giving rise to the LAB RBF kernel. The parameters in LAB RBF kernels are data-dependent, and its number can increase with the dataset, allowing for better adaptation to diverse data patterns and enhancing the flexibility of the learned function. This newfound flexibility also brings challenges, particularly with regards to asymmetry and the need for an efficient learning algorithm. To address these challenges, this paper for the first time establishes an asymmetric kernel ridge regression framework and introduces an iterative kernel learning algorithm. This novel approach not only reduces the demand for extensive support data but also significantly improves generalization by training bandwidths on the available training data. Experimental results on real datasets underscore the remarkable performance of the proposed algorithm, showcasing its superior capability in handling large-scale datasets compared to Nystr\"om approximation-based algorithms. Moreover, it demonstrates a significant improvement in regression accuracy over existing kernel-based learning methods and even surpasses residual neural networks.

Low-Rank Multitask Learning based on Tensorized SVMs and LSSVMs

Multitask learning (MTL) leverages task-relatedness to enhance performance. With the emergence of multimodal data, tasks can now be referenced by multiple indices. In this paper, we employ high-order tensors, with each mode corresponding to a task index, to naturally represent tasks referenced by multiple indices and preserve their structural relations. Based on this representation, we propose a general framework of low-rank MTL methods with tensorized support vector machines (SVMs) and least square support vector machines (LSSVMs), where the CP factorization is deployed over the coefficient tensor. Our approach allows to model the task relation through a linear combination of shared factors weighted by task-specific factors and is generalized to both classification and regression problems. Through the alternating optimization scheme and the Lagrangian function, each subproblem is transformed into a convex problem, formulated as a quadratic programming or linear system in the dual form. In contrast to previous MTL frameworks, our decision function in the dual induces a weighted kernel function with a task-coupling term characterized by the similarities of the task-specific factors, better revealing the explicit relations across tasks in MTL. Experimental results validate the effectiveness and superiority of our proposed methods compared to existing state-of-the-art approaches in MTL. The code of implementation will be available at https://github.com/liujiani0216/TSVM-MTL.

A Dual Formulation for Probabilistic Principal Component Analysis

In this paper, we characterize Probabilistic Principal Component Analysis in Hilbert spaces and demonstrate how the optimal solution admits a representation in dual space. This allows us to develop a generative framework for kernel methods. Furthermore, we show how it englobes Kernel Principal Component Analysis and illustrate its working on a toy and a real dataset.