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 applications of this result for the approximation of the maximum mean discrepancy and quadrature rules, and illustrate our theoretical findings with numerical experiments.
Incremental versions of batch algorithms are often desired, for increased time efficiency in the streaming data setting, or increased memory efficiency in general. In this paper we present a novel algorithm for incremental kernel PCA, based on rank one updates to the eigendecomposition of the kernel matrix, which is more computationally efficient than comparable existing algorithms. We extend our algorithm to incremental calculation of the Nyström approximation to the kernel matrix, the first such algorithm proposed. Incremental calculation of the Nyström approximation leads to further gains i…
Stevens Institute of Technology（斯蒂文斯理工学院）；Rensselaer Polytechnic Institute（伦斯勒理工学院）；International Computer Science Institute（国际计算机科学研究所）；University of California at Berkeley（加州大学伯克利分校）
Kernel $k$-means clustering can correctly identify and extract a far more varied collection of cluster structures than the linear $k$-means clustering algorithm. However, kernel $k$-means clustering is computationally expensive when the non-linear feature map is high-dimensional and there are many input points. Kernel approximation, e.g., the Nyström method, has been applied in previous works to approximately solve kernel learning problems when both of the above conditions are present. This work analyzes the application of this paradigm to kernel $k$-means clustering, and shows that applying t…
The Nystrom method has been popular for generating the low-rank approximation of kernel matrices that arise in many machine learning problems. The approximation quality of the Nystrom method depends crucially on the number of selected landmark points and the selection procedure. In this paper, we present a novel algorithm to compute the optimal Nystrom low-approximation when the number of landmark points exceed the target rank. Moreover, we introduce a randomized algorithm for generating landmark points that is scalable to large-scale data sets. The proposed method performs K-means clustering …
We study a relaxed version of the column-sampling problem for the Nyström approximation of kernel matrices, where approximations are defined from multisets of landmark points in the ambient space; such multisets are referred to as Nyström samples. We consider an unweighted variation of the radial squared-kernel discrepancy (SKD) criterion as a surrogate for the classical criteria used to assess the Nyström approximation accuracy; in this setting, we discuss how Nyström samples can be efficiently optimised through stochastic gradient descent. We perform numerical experiments which demonstrate t…
University of Texas at Arlington（德克萨斯大学阿灵顿分校）；University of Arizona（亚利桑那大学）
The Nyström method is an effective tool to generate low-rank approximations of large matrices, and it is particularly useful for kernel-based learning. To improve the standard Nyström approximation, ensemble Nyström algorithms compute a mixture of Nyström approximations which are generated independently based on column resampling. We propose a new family of algorithms, boosting Nyström, which iteratively generate multiple ``weak'' Nyström approximations (each using a small number of columns) in a sequence adaptively - each approximation aims to compensate for the weaknesses of its predecessor …
The Nyström method is one of the most popular techniques for improving the scalability of kernel methods. However, it has not yet been derived for kernel PCA in line with classical PCA. In this paper we derive kernel PCA with the Nyström method, thereby providing one of the few available options to make kernel PCA scalable. We further study its statistical accuracy through a finite-sample confidence bound on the empirical reconstruction error compared to the full method. The behaviours of the method and bound are illustrated through computer experiments on multiple real-world datasets. As an a…
The Nyström methods have been popular techniques for scalable kernel based learning. They approximate explicit, low-dimensional feature mappings for kernel functions from the pairwise comparisons with the training data. However, Nyström methods are generally applied without the supervision provided by the training labels in the classification/regression problems. This leads to pairwise comparisons with randomly chosen training samples in the model. Conversely, this work studies a supervised Nyström method that chooses the critical subsets of samples for the success of the Machine Learning mode…
College of Computer Science and Technology, Nanjing University of Aeronautics and Astronautics（南京航空航天大学计算机科学与技术学院）；Department of Radiology and BRIC, University of North Carolina at Chapel Hill（北卡罗来纳大学教堂山分校放射科与生物医学研究成像中心）
Recently, Nyström method has proved its prominence empirically and theoretically in speeding up the training of kernel machines while retaining satisfactory performances and accuracy. So far, there are several different approaches proposed to exploit Nyström method in scaling up kernel machines. However, there is no comparative study over these approaches, and they were individually analyzed for specific types of kernel machines. Therefore, it remains a question that the philosophy of which approach is more promising when it extends to other kernel machines. In this work, motivated by the colu…
We give the first algorithm for kernel Nyström approximation that runs in *linear time in the number of training points* and is provably accurate for all kernel matrices, without dependence on regularity or incoherence conditions. The algorithm projects the kernel onto a set of $s$ landmark points sampled by their *ridge leverage scores*, requiring just $O(ns)$ kernel evaluations and $O(ns^2)$ additional runtime. While leverage score sampling has long been known to give strong theoretical guarantees for Nyström approximation, by employing a fast recursive sampling scheme, our algorithm is the …
Fudan University（复旦大学）；Weierstrass Institute for Applied Analysis and Stochastics（魏尔斯特拉斯应用分析与随机研究所）；Medical University of Innsbruck（因斯布鲁克医科大学）
This paper studies a Nyström type subsampling approach to large kernel learning methods in the misspecified case, where the target function is not assumed to belong to the reproducing kernel Hilbert space generated by the underlying kernel. This case is less understood, in spite of its practical importance. To model such a case, the smoothness of target functions is described in terms of general source conditions. It is surprising that almost for the whole range of the source conditions, describing the misspecified case, the corresponding learning rate bounds can be achieved with just one valu…
Aix Marseille Université（艾克斯-马赛大学）；Université de Toulon（土伦大学）；CNRS（法国国家科学研究中心）；LIS（计算机与系统实验室）
Recent work has focused on combining kernel methods and deep learning to exploit the best of the two approaches. Here, we introduce a new architecture of neural networks in which we replace the top dense layers of standard convolutional architectures with an approximation of a kernel function by relying on the Nystr{ö}m approximation. Our approach is easy and highly flexible. It is compatible with any kernel function and it allows exploiting multiple kernels. We show that our architecture has the same performance than standard architecture on datasets like SVHN and CIFAR100. One benefit of the…
Istituto Italiano di Tecnologia（意大利技术研究院）；Massachusetts Institute of Technology（麻省理工学院）
We study Nyström type subsampling approaches to large scale kernel methods, and prove learning bounds in the statistical learning setting, where random sampling and high probability estimates are considered. In particular, we prove that these approaches can achieve optimal learning bounds, provided the subsampling level is suitably chosen. These results suggest a simple incremental variant of Nyström Kernel Regularized Least Squares, where the subsampling level implements a form of computational regularization, in the sense that it controls at the same time regularization and computations. Ext…
MaLGA, Università di Genova（热那亚大学 MaLGA）；CBMM, MIT（麻省理工学院 CBMM）；IIT（意大利理工学院）
Compressive learning is an approach to efficient large scale learning based on sketching an entire dataset to a single mean embedding (the sketch), i.e. a vector of generalized moments. The learning task is then approximately solved as an inverse problem using an adapted parametric model. Previous works in this context have focused on sketches obtained by averaging random features, that while universal can be poorly adapted to the problem at hand. In this paper, we propose and study the idea of performing sketching based on data-dependent Nyström approximation. From a theoretical perspective w…
Kernel methods provide an elegant framework for developing nonlinear learning algorithms from simple linear methods. Though these methods have superior empirical performance in several real data applications, their usefulness is inhibited by the significant computational burden incurred in large sample situations. Various approximation schemes have been proposed in the literature to alleviate these computational issues, and the approximate kernel machines are shown to retain the empirical performance. However, the theoretical properties of these approximate kernel machines are less well unders…
Kernel methods have achieved very good performance on large scale regression and classification problems, by using the Nyström method and preconditioning techniques. The Nyström approximation -- based on a subset of landmarks -- gives a low rank approximation of the kernel matrix, and is known to provide a form of implicit regularization. We further elaborate on the impact of sampling diverse landmarks for constructing the Nyström approximation in supervised as well as unsupervised kernel methods. By using Determinantal Point Processes for sampling, we obtain additional theoretical results con…
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 …
University of Washington（华盛顿大学）；LIMSI-CNRS（法国国家科学研究中心LIMSI实验室）
Diffusion maps are an emerging data-driven technique for non-linear dimensionality reduction, which are especially useful for the analysis of coherent structures and nonlinear embeddings of dynamical systems. However, the computational complexity of the diffusion maps algorithm scales with the number of observations. Thus, long time-series data presents a significant challenge for fast and efficient embedding. We propose integrating the Nyström method with diffusion maps in order to ease the computational demand. We achieve a speedup of roughly two to four times when approximating the dominant…
Selecting diverse and important items, called landmarks, from a large set is a problem of interest in machine learning. As a specific example, in order to deal with large training sets, kernel methods often rely on low rank matrix Nyström approximations based on the selection or sampling of landmarks. In this context, we propose a deterministic and a randomized adaptive algorithm for selecting landmark points within a training data set. These landmarks are related to the minima of a sequence of kernelized Christoffel functions. Beyond the known connection between Christoffel functions and leve…
Pennsylvania State University（宾夕法尼亚州立大学）；Massachusetts Institute of Technology（麻省理工学院）；Istituto Italiano di Tecnologia（意大利技术研究院）；Universita’ degli Studi di Genova（热那亚大学）；INRIA（法国国家信息与自动化研究所）；École-Normale Supérieure, PSL Research University（巴黎文理研究大学巴黎高等师范学院）
In this paper, we propose and study a Nyström based approach to efficient large scale kernel principal component analysis (PCA). The latter is a natural nonlinear extension of classical PCA based on considering a nonlinear feature map or the corresponding kernel. Like other kernel approaches, kernel PCA enjoys good mathematical and statistical properties but, numerically, it scales poorly with the sample size. Our analysis shows that Nyström sampling greatly improves computational efficiency without incurring any loss of statistical accuracy. While similar effects have been observed in supervi…
Motivated by the needs of estimating the proximity clustering with partial distance measurements from vantage points or landmarks for remote networked systems, we show that the proximity clustering problem can be effectively formulated as the Nyström approximation problem, which solves the kernel K-means clustering problem in the complex space. We implement the Nyström approximation based on a landmark based Nonnegative Matrix Factorization (NMF) process. Evaluation results show that the proposed method finds nearly optimal clustering quality on both synthetic and real-world data sets as we va…
Institute of Information Engineering, Chinese Academy of Sciences（中国科学院信息工程研究所）；Inception Institute of Artificial Intelligence（启智人工智能研究院）
In this paper, we study the statistical properties of kernel $k$-means and obtain a nearly optimal excess clustering risk bound, substantially improving the state-of-art bounds in the existing clustering risk analyses. We further analyze the statistical effect of computational approximations of the Nyström kernel $k$-means, and prove that it achieves the same statistical accuracy as the exact kernel $k$-means considering only $Ω(\sqrt{nk})$ Nyström landmark points. To the best of our knowledge, such sharp excess clustering risk bounds for kernel (or approximate kernel) $k$-means have never bee…
University of Illinois Urbana-Champaign（伊利诺伊大学厄巴纳-香槟分校）
Transformers are expensive to train due to the quadratic time and space complexity in the self-attention mechanism. On the other hand, although kernel machines suffer from the same computation bottleneck in pairwise dot products, several approximation schemes have been successfully incorporated to considerably reduce their computational cost without sacrificing too much accuracy. In this work, we leverage the computation methods for kernel machines to alleviate the high computational cost and introduce Skyformer, which replaces the softmax structure with a Gaussian kernel to stabilize the mode…
Gatsby Computational Neuroscience Unit, University College London（伦敦大学学院盖茨比计算神经科学组）
We propose a fast method with statistical guarantees for learning an exponential family density model where the natural parameter is in a reproducing kernel Hilbert space, and may be infinite-dimensional. The model is learned by fitting the derivative of the log density, the score, thus avoiding the need to compute a normalization constant. Our approach improves the computational efficiency of an earlier solution by using a low-rank, Nyström-like solution. The new solution retains the consistency and convergence rates of the full-rank solution (exactly in Fisher distance, and nearly in other d…
University of Oxford（牛津大学）；EURECOM（欧洲通信研究院）；University of Adelaide（阿德莱德大学）
We investigate the connections between sparse approximation methods for making kernel methods and Gaussian processes (GPs) scalable to large-scale data, focusing on the Nyström method and the Sparse Variational Gaussian Processes (SVGP). While sparse approximation methods for GPs and kernel methods share some algebraic similarities, the literature lacks a deep understanding of how and why they are related. This may pose an obstacle to the communications between the GP and kernel communities, making it difficult to transfer results from one side to the other. Our motivation is to remove this ob…
Kernel methods are powerful tools in various data analysis tasks. Yet, in many cases, their time and space complexity render them impractical for large datasets. Various kernel approximation methods were proposed to overcome this issue, with the most prominent method being the Nystr{ö}m method. In this paper, we derive a perturbation-based kernel approximation framework building upon results from classical perturbation theory. We provide an error analysis for this framework, and prove that in fact, it generalizes the Nystr{ö}m method and several of its variants. Furthermore, we show that our f…
We demonstrate that distributed block coordinate descent can quickly solve kernel regression and classification problems with millions of data points. Armed with this capability, we conduct a thorough comparison between the full kernel, the Nyström method, and random features on three large classification tasks from various domains. Our results suggest that the Nyström method generally achieves better statistical accuracy than random features, but can require significantly more iterations of optimization. Lastly, we derive new rates for block coordinate descent which support our experimental f…
Interpretable Self-Supervised Learning via Representer Landmarks and Nyström Approximation
Munich Center for Machine Learning (MCML)（慕尼黑机器学习中心）；Technical University of Munich, TUM School of Computation, Information and Technology（慕尼黑技术大学，TUM计算、信息与技术学院）
We investigate the efficiency of k-means in terms of both statistical and computational requirements. More precisely, we study a Nyström approach to kernel k-means. We analyze the statistical properties of the proposed method and show that it achieves the same accuracy of exact kernel k-means with only a fraction of computations. Indeed, we prove under basic assumptions that sampling $\sqrt{n}$ Nyström landmarks allows to greatly reduce computational costs without incurring in any loss of accuracy. To the best of our knowledge this is the first result of this kind for unsupervised learning.
University of Massachusetts Lowell（马萨诸塞大学洛厄尔分校）；University of Colorado Boulder（科罗拉多大学博尔德分校）
The Nystrom method is a popular technique that uses a small number of landmark points to compute a fixed-rank approximation of large kernel matrices that arise in machine learning problems. In practice, to ensure high quality approximations, the number of landmark points is chosen to be greater than the target rank. However, for simplicity the standard Nystrom method uses a sub-optimal procedure for rank reduction. In this paper, we examine the drawbacks of the standard Nystrom method in terms of poor performance and lack of theoretical guarantees. To address these issues, we present an effici…
University of California, Berkeley（加州大学伯克利分校）；ICSI（国际计算机科学研究所）
The Column Subset Selection Problem (CSSP) and the Nyström method are among the leading tools for constructing small low-rank approximations of large datasets in machine learning and scientific computing. A fundamental question in this area is: how well can a data subset of size k compete with the best rank k approximation? We develop techniques which exploit spectral properties of the data matrix to obtain improved approximation guarantees which go beyond the standard worst-case analysis. Our approach leads to significantly better bounds for datasets with known rates of singular value decay, …
University of Illinois at Urbana-Champaign（伊利诺伊大学厄巴纳-香槟分校）
Nyström approximation is a fast randomized method that rapidly solves kernel ridge regression (KRR) problems through sub-sampling the n-by-n empirical kernel matrix appearing in the objective function. However, the performance of such a sub-sampling method heavily relies on correctly estimating the statistical leverage scores for forming the sampling distribution, which can be as costly as solving the original KRR. In this work, we propose a linear time (modulo poly-log terms) algorithm to accurately approximate the statistical leverage scores in the stationary-kernel-based KRR with theoretica…
EPFL（洛桑联邦理工学院）；Swiss Finance Institute（瑞士金融研究所）；Università di Genova（热那亚大学）；CREST（CREST（法国国家统计与经济研究所下属研究中心））；ENSAE - Institut Polytechnique de Paris（巴黎综合理工学院下属法国国立统计与经济管理学校）；MIT（麻省理工学院）；Istituto Italiano di Tecnologia（意大利技术研究院）
CSAIL（麻省理工学院计算机科学与人工智能实验室）；Massachusetts Institute of Technology（麻省理工学院）；University of British Columbia（英属哥伦比亚大学）；Harvard University（哈佛大学）
Kernel methods offer the flexibility to learn complex relationships in modern, large data sets while enjoying strong theoretical guarantees on quality. Unfortunately, these methods typically require cubic running time in the data set size, a prohibitive cost in the large-data setting. Random feature maps (RFMs) and the Nystrom method both consider low-rank approximations to the kernel matrix as a potential solution. But, in order to achieve desirable theoretical guarantees, the former may require a prohibitively large number of features J+, and the latter may be prohibitively expensive for hig…
Institute for Program Structures and Data Organization, Karlsruhe Institute of Technology（卡尔斯鲁厄理工学院程序结构与数据组织研究所）；Department of Statistics, London School of Economics（伦敦政治经济学院统计系）
Recovering Wasserstein Distance Matrices from Few Measurements
Department of Mathematics, University of Texas at Arlington（德克萨斯理工大学数学系）；Department of Mathematics, Tufts University（塔夫茨大学数学系）；Department of Statistics and Data Science and Department of Computer Science University of Central Florida（中央佛罗里达大学统计与数据科学系和计算机科学系）；Division of Data Science, University of Texas at Arlington（德克萨斯理工大学数据科学 division）
Toyota Technological Institute at Chicago（芝加哥丰田技术研究院）
We study the problem of column selection in large-scale kernel canonical correlation analysis (KCCA) using the Nyström approximation, where one approximates two positive semi-definite kernel matrices using "landmark" points from the training set. When building low-rank kernel approximations in KCCA, previous work mostly samples the landmarks uniformly at random from the training set. We propose novel strategies for sampling the landmarks non-uniformly based on a version of statistical leverage scores recently developed for kernel ridge regression. We study the approximation accuracy of the pro…
Aix Marseille Univ（艾克斯-马赛大学）；Université de Toulon（土伦大学）；CNRS（法国国家科学研究中心）；LIS（信息科学实验室）
We consider the problem of metric learning for multi-view data and present a novel method for learning within-view as well as between-view metrics in vector-valued kernel spaces, as a way to capture multi-modal structure of the data. We formulate two convex optimization problems to jointly learn the metric and the classifier or regressor in kernel feature spaces. An iterative three-step multi-view metric learning algorithm is derived from the optimization problems. In order to scale the computation to large training sets, a block-wise Nystr{ö}m approximation of the multi-view kernel matrix is …
King’s College London（伦敦国王学院）；University of Nottingham（诺丁汉大学）
We provide the first mathematically complete derivation of the Nyström method for low-rank approximation of indefinite kernels and propose an efficient method for finding an approximate eigendecomposition of such kernel matrices. Building on this result, we devise highly scalable methods for learning in reproducing kernel Kre\uın spaces. The devised approaches provide a principled and theoretically well-founded means to tackle large scale learning problems with indefinite kernels. The main motivation for our work comes from problems with structured representations (e.g., graphs, strings, time-…
Tsinghua University（清华大学）；University of Toronto（多伦多大学）
Recently there have been increasing interests in learning and inference with implicit distributions (i.e., distributions without tractable densities). To this end, we develop a gradient estimator for implicit distributions based on Stein's identity and a spectral decomposition of kernel operators, where the eigenfunctions are approximated by the Nyström method. Unlike the previous works that only provide estimates at the sample points, our approach directly estimates the gradient function, thus allows for a simple and principled out-of-sample extension. We provide theoretical results on the er…
MediaTek Research（联发科研究院）；National University of Singapore（新加坡国立大学）
Kernel-based models such as kernel ridge regression and Gaussian processes are ubiquitous in machine learning applications for regression and optimization. It is well known that a major downside for kernel-based models is the high computational cost; given a dataset of $n$ samples, the cost grows as $\mathcal{O}(n^3)$. Existing sparse approximation methods can yield a significant reduction in the computational cost, effectively reducing the actual cost down to as low as $\mathcal{O}(n)$ in certain cases. Despite this remarkable empirical success, significant gaps remain in the existing results…
Kernel-based K-means clustering has gained popularity due to its simplicity and the power of its implicit non-linear representation of the data. A dominant concern is the memory requirement since memory scales as the square of the number of data points. We provide a new analysis of a class of approximate kernel methods that have more modest memory requirements, and propose a specific one-pass randomized kernel approximation followed by standard K-means on the transformed data. The analysis and experiments suggest the method is accurate, while requiring drastically less memory than standard ker…
IBM Thomas J. Watson Research Center（IBM托马斯·J·沃森研究中心）；Tel Aviv University（特拉维夫大学）；Google Brain, NYC（谷歌大脑（纽约））
We propose a novel class of kernels to alleviate the high computational cost of large-scale nonparametric learning with kernel methods. The proposed kernel is defined based on a hierarchical partitioning of the underlying data domain, where the Nyström method (a globally low-rank approximation) is married with a locally lossless approximation in a hierarchical fashion. The kernel maintains (strict) positive-definiteness. The corresponding kernel matrix admits a recursively off-diagonal low-rank structure, which allows for fast linear algebra computations. Suppressing the factor of data dimensi…
IRISA, Univ. Bretagne-Sud（布列塔尼南方大学 IRISA）；ETIS UMR 8051, Univ. Paris Seine, Univ. Cergy-Pontoise, ENSEA, CNRS（ETIS UMR 8051，巴黎塞纳大学，塞尔吉-蓬图瓦兹大学，ENSEA，法国国家科学研究中心）
Kernel methods are powerful and flexible approach to solve many problems in machine learning. Due to the pairwise evaluations in kernel methods, the complexity of kernel computation grows as the data size increases; thus the applicability of kernel methods is limited for large scale datasets. Random Fourier Features (RFF) has been proposed to scale the kernel method for solving large scale datasets by approximating kernel function using randomized Fourier features. While this method proved very popular, still it exists shortcomings to be effectively used. As RFF samples the randomized features…
We introduce a kernel approximation strategy that enables computation of the Gaussian process log marginal likelihood and all hyperparameter derivatives in $\mathcal{O}(p)$ time. Our GRIEF kernel consists of $p$ eigenfunctions found using a Nystrom approximation from a dense Cartesian product grid of inducing points. By exploiting algebraic properties of Kronecker and Khatri-Rao tensor products, computational complexity of the training procedure can be practically independent of the number of inducing points. This allows us to use arbitrarily many inducing points to achieve a globally accurate…
We investigate how to train kernel approximation methods that generalize well under a memory budget. Building on recent theoretical work, we define a measure of kernel approximation error which we find to be more predictive of the empirical generalization performance of kernel approximation methods than conventional metrics. An important consequence of this definition is that a kernel approximation matrix must be high rank to attain close approximation. Because storing a high-rank approximation is memory intensive, we propose using a low-precision quantization of random Fourier features (LP-RF…
In recent years, there have been significant efforts on mitigating unethical demographic biases in machine learning methods. However, very little is done for kernel methods. In this paper, we propose a new fair kernel regression method via fair feature embedding (FKR-F$^2$E) in kernel space. Motivated by prior works on feature selection in kernel space and feature processing for fair machine learning, we propose to learn fair feature embedding functions that minimize demographic discrepancy of feature distributions in kernel space. Compared to the state-of-the-art fair kernel regression method…
