In this paper, we develop a quadrature framework for large-scale kernel machines via a numerical integration representation. Considering that the integration domain and measure of typical kernels, e.g., Gaussian kernels, arc-cosine kernels, are fully symmetric, we leverage deterministic fully symmetric interpolatory rules to efficiently compute quadrature nodes and associated weights for kernel approximation. The developed interpolatory rules are able to reduce the number of needed nodes while retaining a high approximation accuracy. Further, we randomize the above deterministic rules by the classical Monte-Carlo sampling and control variates techniques with two merits: 1) The proposed stochastic rules make the dimension of the feature mapping flexibly varying, such that we can control the discrepancy between the original and approximate kernels by tuning the dimnension. 2) Our stochastic rules have nice statistical properties of unbiasedness and variance reduction with fast convergence rate. In addition, we elucidate the relationship between our deterministic/stochastic interpolatory rules and current quadrature rules for kernel approximation, including the sparse grids quadrature and stochastic spherical-radial rules, thereby unifying these methods under our framework. Experimental results on several benchmark datasets show that our methods compare favorably with other representative kernel approximation based methods.
We study quadrature rules for functions from an RKHS, using nodes sampled from a determinantal point process (DPP). DPPs are parametrized by a kernel, and we use a truncated and saturated version of the RKHS kernel. This link between the two kernels, along with DPP machinery, leads to relatively tight bounds on the quadrature error, that depends on the spectrum of the RKHS kernel. Finally, we experimentally compare DPPs to existing kernel-based quadratures such as herding, Bayesian quadrature, or leverage score sampling. Numerical results confirm the interest of DPPs, and even suggest faster r…
Institute of Numerical Mathematics of the Russian Academy of Sciences（俄罗斯科学院数值数学研究所）；Skolkovo Institute of Science and Technology（斯科尔科沃科学技术研究院）
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 behaviour and conduct an extensive empirical study that supports our hypothesis.
An infinitely wide model is a weighted integration $\int φ(x,v) d μ(v)$ of feature maps. This model excels at handling an infinite number of features, and thus it has been adopted to the theoretical study of deep learning. Kernel quadrature is a kernel-based numerical integration scheme developed for fast approximation of expectations $\int f(x) d p(x)$. In this study, regarding the weight $μ$ as a signed (or complex/vector-valued) distribution of parameters, we develop the general kernel quadrature (GKQ) for parameter distributions. The proposed method can achieve a fast approximation rate $O…
Kernel-based quadrature rules are becoming important in machine learning and statistics, as they achieve super-$\sqrt{n}$ convergence rates in numerical integration, and thus provide alternatives to Monte Carlo integration in challenging settings where integrands are expensive to evaluate or where integrands are high dimensional. These rules are based on the assumption that the integrand has a certain degree of smoothness, which is expressed as that the integrand belongs to a certain reproducing kernel Hilbert space (RKHS). However, this assumption can be violated in practice (e.g., when the i…
This paper presents a convergence analysis of kernel-based quadrature rules in misspecified settings, focusing on deterministic quadrature in Sobolev spaces. In particular, we deal with misspecified settings where a test integrand is less smooth than a Sobolev RKHS based on which a quadrature rule is constructed. We provide convergence guarantees based on two different assumptions on a quadrature rule: one on quadrature weights, and the other on design points. More precisely, we show that convergence rates can be derived (i) if the sum of absolute weights remains constant (or does not increase…
The kernel herding algorithm is used to construct quadrature rules in a reproducing kernel Hilbert space (RKHS). While the computational efficiency of the algorithm and stability of the output quadrature formulas are advantages of this method, the convergence speed of the integration error for a given number of nodes is slow compared to that of other quadrature methods. In this paper, we propose a modified kernel herding algorithm whose framework was introduced in a previous study and aim to obtain sparser solutions while preserving the advantages of standard kernel herding. In the proposed al…
A fundamental task in kernel methods is to pick nodes and weights, so as to approximate a given function from an RKHS by the weighted sum of kernel translates located at the nodes. This is the crux of kernel density estimation, kernel quadrature, or interpolation from discrete samples. Furthermore, RKHSs offer a convenient mathematical and computational framework. We introduce and analyse continuous volume sampling (VS), the continuous counterpart -- for choosing node locations -- of a discrete distribution introduced in (Deshpande & Vempala, 2006). Our contribution is theoretical: we prove al…
East China Normal University（华东师范大学）；The University of Haifa（海法大学）
Missing responses is a missing data format in which outcomes are not always observed. In this work we develop kernel machines that can handle missing responses. First, we propose a kernel machine family that uses mainly the complete cases. For the quadratic loss, we then propose a family of doubly-robust kernel machines. The proposed kernel-machine estimators can be applied to both regression and classification problems. We prove oracle inequalities for the finite-sample differences between the kernel machine risk and Bayes risk. We use these oracle inequalities to prove consistency and to cal…
Marginalising over families of Gaussian Process kernels produces flexible model classes with well-calibrated uncertainty estimates. Existing approaches require likelihood evaluations of many kernels, rendering them prohibitively expensive for larger datasets. We propose a Bayesian Quadrature scheme to make this marginalisation more efficient and thereby more practical. Through use of the maximum mean discrepancies between distributions, we define a kernel over kernels that captures invariances between Spectral Mixture (SM) Kernels. Kernel samples are selected by generalising an information-the…
Statistical leverage scores emerged as a fundamental tool for matrix sketching and column sampling with applications to low rank approximation, regression, random feature learning and quadrature. Yet, the very nature of this quantity is barely understood. Borrowing ideas from the orthogonal polynomial literature, we introduce the regularized Christoffel function associated to a positive definite kernel. This uncovers a variational formulation for leverage scores for kernel methods and allows to elucidate their relationships with the chosen kernel as well as population density. Our main result …
Machine Learning Discovery of Optimal Quadrature Rules for Isogeometric Analysis
BCAM – Basque Center for Applied Mathematics（巴斯克应用数学中心（BCAM））；CUNEF University（CUNEF大学）；University of the Basque Country (UPV/EHU)（巴斯克大学（UPV/EHU））；Ikerbasque – Basque Foundation for Sciences（巴斯克科学基金会（Ikerbasque））
This is a tutorial and survey paper on kernels, kernel methods, and related fields. We start with reviewing the history of kernels in functional analysis and machine learning. Then, Mercer kernel, Hilbert and Banach spaces, Reproducing Kernel Hilbert Space (RKHS), Mercer's theorem and its proof, frequently used kernels, kernel construction from distance metric, important classes of kernels (including bounded, integrally positive definite, universal, stationary, and characteristic kernels), kernel centering and normalization, and eigenfunctions are explained in detail. Then, we introduce types …
We present a novel variation of online kernel machines in which we exploit a consensus based optimization mechanism to guide the evolution of decision functions drawn from a reproducing kernel Hilbert space, which efficiently models the observed stationary process.
The University of Sydney（悉尼大学）；University of Reading（雷丁大学）
A general framework of least squares support vector machine with low rank kernels, referred to as LR-LSSVM, is introduced in this paper. The special structure of low rank kernels with a controlled model size brings sparsity as well as computational efficiency to the proposed model. Meanwhile, a two-step optimization algorithm with three different criteria is proposed and various experiments are carried out using the example of the so-call robust RBF kernel to validate the model. The experiment results show that the performance of the proposed algorithm is comparable or superior to several exis…
Herding and kernel herding are deterministic methods of choosing samples which summarise a probability distribution. A related task is choosing samples for estimating integrals using Bayesian quadrature. We show that the criterion minimised when selecting samples in kernel herding is equivalent to the posterior variance in Bayesian quadrature. We then show that sequential Bayesian quadrature can be viewed as a weighted version of kernel herding which achieves performance superior to any other weighted herding method. We demonstrate empirically a rate of convergence faster than O(1/N). Our resu…
The least-squares support vector machine is a frequently used kernel method for non-linear regression and classification tasks. Here we discuss several approximation algorithms for the least-squares support vector machine classifier. The proposed methods are based on randomized block kernel matrices, and we show that they provide good accuracy and reliable scaling for multi-class classification problems with relatively large data sets. Also, we present several numerical experiments that illustrate the practical applicability of the proposed methods.
We study kernel quadrature rules with convex weights. Our approach combines the spectral properties of the kernel with recombination results about point measures. This results in effective algorithms that construct convex quadrature rules using only access to i.i.d. samples from the underlying measure and evaluation of the kernel and that result in a small worst-case error. In addition to our theoretical results and the benefits resulting from convex weights, our experiments indicate that this construction can compete with the optimal bounds in well-known examples.
This survey is an introduction to positive definite kernels and the set of methods they have inspired in the machine learning literature, namely kernel methods. We first discuss some properties of positive definite kernels as well as reproducing kernel Hibert spaces, the natural extension of the set of functions $\{k(x,\cdot),x\in\mathcal{X}\}$ associated with a kernel $k$ defined on a space $\mathcal{X}$. We discuss at length the construction of kernel functions that take advantage of well-known statistical models. We provide an overview of numerous data-analysis methods which take advantage …
Inspired by a growing interest in analyzing network data, we study the problem of node classification on graphs, focusing on approaches based on kernel machines. Conventionally, kernel machines are linear classifiers in the implicit feature space. We argue that linear classification in the feature space of kernels commonly used for graphs is often not enough to produce good results. When this is the case, one naturally considers nonlinear classifiers in the feature space. We show that repeating this process produces something we call "deep kernel machines." We provide some examples where deep …
Fixing the Pitfalls of Probabilistic Time-Series Forecasting Evaluation by Kernel Quadrature
Lattice Lab, Toyota Motor Corporation / Machine Learning Research Group, University of Oxford（丰田公司 lattice 实验室 / 机器学习研究组，牛津大学）；The University of Osaka / Lattice Lab, Toyota Motor Corporation / RIKEN AIP（大阪大学 / 丰田公司 lattice 实验室 / RIKEN AIP）；Machine Learning Research Group, University of Oxford（机器学习研究组，牛津大学）
In this paper, we study error bounds for {\em Bayesian quadrature} (BQ), with an emphasis on noisy settings, randomized algorithms, and average-case performance measures. We seek to approximate the integral of functions in a {\em Reproducing Kernel Hilbert Space} (RKHS), particularly focusing on the Matérn-$ν$ and squared exponential (SE) kernels, with samples from the function potentially being corrupted by Gaussian noise. We provide a two-step meta-algorithm that serves as a general tool for relating the average-case quadrature error with the $L^2$-function approximation error. When speciali…
Kernel methods have recently attracted resurgent interest, showing performance competitive with deep neural networks in tasks such as speech recognition. The random Fourier features map is a technique commonly used to scale up kernel machines, but employing the randomized feature map means that $O(ε^{-2})$ samples are required to achieve an approximation error of at most $ε$. We investigate some alternative schemes for constructing feature maps that are deterministic, rather than random, by approximating the kernel in the frequency domain using Gaussian quadrature. We show that deterministic f…
This is a note on logistic regression models and logistic kernel machine models. It contains derivations to some of the expressions in a paper -- SNP Set Analysis for Detecting Disease Association Using Exon Sequence Data -- submitted to BMC proceedings by these authors.
University of Warwick, Department of Statistics（沃里克大学统计系）；Imperial College London, Department of Mathematics（伦敦帝国理工学院数学系）；Newcastle University, School of Mathematics（新castle大学数学系）；University of Technology Sydney, School of Mathematical（悉尼技术大学数学与物理科学学院）；The Alan Turing Institute for Data Science（数据科学阿尔图里研究所）
Gaussian Process Latent Variable Model (GPLVM) is a flexible framework to handle uncertain inputs in Gaussian Processes (GPs) and incorporate GPs as components of larger graphical models. Nonetheless, the standard GPLVM variational inference approach is tractable only for a narrow family of kernel functions. The most popular implementations of GPLVM circumvent this limitation using quadrature methods, which may become a computational bottleneck even for relatively low dimensions. For instance, the widely employed Gauss-Hermite quadrature has exponential complexity on the number of dimensions. …
Università di Genova（热那亚大学）；École normale supérieure（巴黎高等师范学院）；PSL Research University（巴黎文理研究大学）；MIT（麻省理工学院）；IIT（意大利理工学院）
Kernel mean embeddings are a powerful tool to represent probability distributions over arbitrary spaces as single points in a Hilbert space. Yet, the cost of computing and storing such embeddings prohibits their direct use in large-scale settings. We propose an efficient approximation procedure based on the Nyström method, which exploits a small random subset of the dataset. Our main result is an upper bound on the approximation error of this procedure. It yields sufficient conditions on the subsample size to obtain the standard $n^{-1/2}$ rate while reducing computational costs. We discuss ap…
Integration over non-negative integrands is a central problem in machine learning (e.g. for model averaging, (hyper-)parameter marginalisation, and computing posterior predictive distributions). Bayesian Quadrature is a probabilistic numerical integration technique that performs promisingly when compared to traditional Markov Chain Monte Carlo methods. However, in contrast to easily-parallelised MCMC methods, Bayesian Quadrature methods have, thus far, been essentially serial in nature, selecting a single point to sample at each step of the algorithm. We deliver methods to select batches of po…
It is shown that bootstrap approximations of support vector machines (SVMs) based on a general convex and smooth loss function and on a general kernel are consistent. This result is useful to approximate the unknown finite sample distribution of SVMs by the bootstrap approach.
Automated tuning of compute kernels is a popular area of research, mainly focused on finding optimal kernel parameters for a problem with fixed input sizes. This approach is good for deploying machine learning models, where the network topology is constant, but machine learning research often involves changing network topologies and hyperparameters. Traditional kernel auto-tuning has limited impact in this case; a more general selection of kernels is required for libraries to accelerate machine learning research. In this paper we present initial results using machine learning to select kernels…
In this paper, the framework of kernel machines with two layers is introduced, generalizing classical kernel methods. The new learning methodology provide a formal connection between computational architectures with multiple layers and the theme of kernel learning in standard regularization methods. First, a representer theorem for two-layer networks is presented, showing that finite linear combinations of kernels on each layer are optimal architectures whenever the corresponding functions solve suitable variational problems in reproducing kernel Hilbert spaces (RKHS). The input-output map exp…
Quantum machine learning (QML) is the use of quantum computing for the computation of machine learning algorithms. With the prevalence and importance of classical data, a hybrid quantum-classical approach to QML is called for. Parameterized Quantum Circuits (PQCs), and particularly Quantum Kernel PQCs, are generally used in the hybrid approach to QML. In this paper we discuss some important aspects of PQCs with quantum kernels including PQCs, quantum kernels, quantum kernels with quantum advantage, and the trainability of quantum kernels. We conclude that quantum kernels with hybrid kernel met…
A Bayes point machine is a single classifier that approximates the majority decision of an ensemble of classifiers. This paper observes that kernel interpolation is a Bayes point machine for Gaussian process classification. This observation facilitates the transfer of results from both ensemble theory as well as an area of convex geometry known as Brunn-Minkowski theory to derive PAC-Bayes risk bounds for kernel interpolation. Since large margin, infinite width neural networks are kernel interpolators, the paper's findings may help to explain generalisation in neural networks more broadly. Sup…
Indian Institute of Space Science and Technology（印度空间科学与技术研究所）
Kernel based Deep Learning using multi-layer kernel machines(MKMs) was proposed by Y.Cho and L.K. Saul in \cite{saul}. In MKMs they used only one kernel(arc-cosine kernel) at a layer for the kernel PCA-based feature extraction. We propose to use multiple kernels in each layer by taking a convex combination of many kernels following an unsupervised learning strategy. Empirical study is conducted on \textit{mnist-back-rand}, \textit{mnist-back-image} and \textit{mnist-rot-back-image} datasets generated by adding random noise in the image background of MNIST dataset. Experimental results indicate…
We propose a method for support vector machine classification using indefinite kernels. Instead of directly minimizing or stabilizing a nonconvex loss function, our algorithm simultaneously computes support vectors and a proxy kernel matrix used in forming the loss. This can be interpreted as a penalized kernel learning problem where indefinite kernel matrices are treated as a noisy observations of a true Mercer kernel. Our formulation keeps the problem convex and relatively large problems can be solved efficiently using the projected gradient or analytic center cutting plane methods. We compa…
Shiraz University of Technology（设拉子理工大学）；University of Lethbridge（莱斯布里奇大学）
In the last few years, various types of machine learning algorithms, such as Support Vector Machine (SVM), Support Vector Regression (SVR), and Non-negative Matrix Factorization (NMF) have been introduced. The kernel approach is an effective method for increasing the classification accuracy of machine learning algorithms. This paper introduces a family of one-parameter kernel functions for improving the accuracy of SVM classification. The proposed kernel function consists of a trigonometric term and differs from all existing kernel functions. We show this function is a positive definite kernel…
Tübingen AI Center（图宾根人工智能中心）；University of Tübingen（图宾根大学）；School of Engineering Sciences（工程科学学院）；Lappeenranta–Lahti University of Technology（拉佩伦塔-拉赫蒂技术大学）
