This paper presents a method for building a preconditioner for a kernel ridge regression problem, where the preconditioner is not only effective in its ability to reduce the condition number substantially, but also efficient in its application in terms of computational cost and memory consumption. The suggested approach is based on randomized matrix decomposition methods, combined with the fast multipole method to achieve an algorithm that can process large datasets in complexity linear to the number of data points. In addition, a detailed theoretical analysis is provided, including an upper bound to the condition number. Finally, for Gaussian kernels, the analysis shows that the required rank for a desired condition number can be determined directly from the dataset itself without performing any analysis on the kernel matrix.
Building scalable and computationally efficient algorithms for kernel methods is an active research area. Some methods use low rank approximations to approximate the kernel directly, such as Nystr " o m approximation or random Fourier features. This approach is very popular and has many variants where the main idea is to reduce the computational cost by low rank approximation while retaining reasonable model quality. Recent work on these approaches can be found in @cite_14 @cite_8 @cite_23 @cite_7 . A different approach uses fast matrix vector multiplications, e.g Fast Gauss Transform or Fast Multipole methods to solve the regression using Krylov iterations @cite_4 @cite_32 @cite_20 . These methods reduce the computational cost of each Krylov iteration significantly, from @math to @math or even @math . However, when the kernel matrix is ill-conditioned, the number of iterations required might be huge. Another approach is to use a preconditioner to reduce the condition number of the kernel matrix and in so doing reduce the required number of Krylov iterations. These approaches are discussed in @cite_38 @cite_36 @cite_19 .
@cite_38 @cite_14 @cite_4 @cite_7 @cite_8 @cite_36 @cite_32 @cite_19 @cite_23 @cite_20
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A crucial technique for scaling kernel methods to very large data sets reaching or exceeding millions of instances is based on low-rank approximation of kernel matrices. We introduce a new family of algorithms based on mixtures of Nystrom approximations, ensemble Nystrom algorithms, that yield more accurate low-rank approximations than the standard Nystrom method. We give a detailed study of variants of these algorithms based on simple averaging, an exponential weight method, or regression-based methods. We also present a theoretical analysis of these algorithms, including novel error bounds guaranteeing a better convergence rate than the standard Nystrom method. Finally, we report results of extensive experiments with several data sets containing up to 1M points demonstrating the significant improvement over the standard Nystrom approximation. Low-rank approximation is a common tool used to accelerate kernel methods: the @math kernel matrix @math is approximated via a rank- @math matrix @math which can be stored in much less space and processed more quickly. In this work we study the limits of computationally efficient low-rank kernel approximation. We show that for a broad class of kernels, including the popular Gaussian and polynomial kernels, computing a relative error @math -rank approximation to @math is at least as difficult as multiplying the input data matrix @math by an arbitrary matrix @math . Barring a breakthrough in fast matrix multiplication, when @math is not too large, this requires @math time where @math is the number of non-zeros in @math . This lower bound matches, in many parameter regimes, recent work on subquadratic time algorithms for low-rank approximation of general kernels [MM16,MW17], demonstrating that these algorithms are unlikely to be significantly improved, in particular to @math input sparsity runtimes. At the same time there is hope: we show for the first time that @math time approximation is possible for general radial basis function kernels (e.g., the Gaussian kernel) for the closely related problem of low-rank approximation of the kernelized dataset. A primary computational problem in kernel regression is solution of a dense linear system with the @math kernel matrix. Because a direct solution has an O( @math ) cost, iterative Krylov methods are often used with fast matrix-vector products. For poorly conditioned problems, convergence of the iteration is slow and preconditioning becomes necessary. We investigate preconditioning from the viewpoint of scalability and efficiency. The problems that conventional preconditioners face when applied to kernel methods are demonstrated. A that not only improves convergence but also allows utilization of fast kernel matrix-vector products is introduced. The performance of this preconditioner is first illustrated on synthetic data, and subsequently on a suite of test problems in kernel regression and geostatistical kriging. We consider supervised learning problems within the positive-definite kernel framework, such as kernel ridge regression, kernel logistic regression or the support vector machine. With kernels leading to infinite-dimensional feature spaces, a common practical limiting difficulty is the necessity of computing the kernel matrix, which most frequently leads to algorithms with running time at least quadratic in the number of observations n, i.e., O(n^2). Low-rank approximations of the kernel matrix are often considered as they allow the reduction of running time complexities to O(p^2 n), where p is the rank of the approximation. The practicality of such methods thus depends on the required rank p. In this paper, we show that in the context of kernel ridge regression, for approximations based on a random subset of columns of the original kernel matrix, the rank p may be chosen to be linear in the degrees of freedom associated with the problem, a quantity which is classically used in the statistical analysis of such methods, and is often seen as the implicit number of parameters of non-parametric estimators. This result enables simple algorithms that have sub-quadratic running time complexity, but provably exhibit the same predictive performance than existing algorithms, for any given problem instance, and not only for worst-case situations. One approach to improving the running time of kernel-based methods is to build a small sketch of the kernel matrix and use it in lieu of the full matrix in the machine learning task of interest. Here, we describe a version of this approach that comes with running time guarantees as well as improved guarantees on its statistical performance. By extending the notion of statistical leverage scores to the setting of kernel ridge regression, we are able to identify a sampling distribution that reduces the size of the sketch (i.e., the required number of columns to be sampled) to the effective dimensionality of the problem. This latter quantity is often much smaller than previous bounds that depend on the maximal degrees of freedom. We give an empirical evidence supporting this fact. Our second contribution is to present a fast algorithm to quickly compute coarse approximations to these scores in time linear in the number of samples. More precisely, the running time of the algorithm is O(np2) with p only depending on the trace of the kernel matrix and the regularization parameter. This is obtained via a variant of squared length sampling that we adapt to the kernel setting. Lastly, we discuss how this new notion of the leverage of a data point captures a fine notion of the difficulty of the learning problem. We consider supervised learning problems within the positive-definite kernel framework, such as kernel ridge regression, kernel logistic regression or the support vector machine. With kernels leading to infinite-dimensional feature spaces, a common practi cal limiting difficulty is the necessity of computing the kernel matrix, which most frequently leads to algorithms with running time at least quadratic in the number of observations n, i.e., O(n 2 ). Low-rank approximations of the kernel matrix are often considered as they allow the reduction of running time complexities to O(p 2 n), where p is the rank of the approximation. The practicality of such methods thus depends on the required rank p. In this paper, we show that in the context of kernel ridge regression, for approximations based on a random subset of columns of the original kernel matrix, the rank p may be chosen to be linear in the degrees of freedom associated with the problem, a quantity which is classically used in the statistical analysis of such method s, and is often seen as the implicit number of parameters of non-parametric estimators. This result enables simple algorithms that have sub-quadratic running time complexity, but provably exhibit the same predictive performancethan existing algorithms, for any given problem instance, and not only for worst-case situations. The computational and storage complexity of kernel machines presents the primary barrier to their scaling to large, modern, datasets. A common way to tackle the scalability issue is to use the conjugate gradient algorithm, which relieves the constraints on both storage (the kernel matrix need not be stored) and computation (both stochastic gradients and parallelization can be used). Even so, conjugate gradient is not without its own issues: the conditioning of kernel matrices is often such that conjugate gradients will have poor convergence in practice. Preconditioning is a common approach to alleviating this issue. Here we propose preconditioned conjugate gradients for kernel machines, and develop a broad range of preconditioners particularly useful for kernel matrices. We describe a scalable approach to both solving kernel machines and learning their hyperparameters. We show this approach is exact in the limit of iterations and outperforms state-of-the-art approximations for a given computational budget. Modern learning problems in computer vision, natural language processing, computational biology, and other areas are often based on large data sets of tens of thousands to millions of training instances. However, several standard learning algorithms, such as kernel-based algorithms, e.g., Support Vector Machines, Kernel Ridge Regression, Kernel PCA, do not easily scale to such orders of magnitude. This thesis focuses on sampling-based matrix approximation techniques that help scale kernel-based algorithms to large-scale datasets. We address several fundamental theoretical and empirical questions including: (1) What approximation should be used? We discuss two common sampling-based methods, providing novel theoretical insights regarding their suitability for various applications and experimental results motivated by this theory. Our results show that one of these methods, the Nystrom method, is superior in the context of large-scale learning. (2) Do these approximations work in practice? We show the effectiveness of approximation techniques on a variety of problems. In the largest study to-date for manifold learning, we use the Nystrom method to extract low-dimensional structure from high-dimensional data to effectively cluster face images. We also report good empirical results for Kernel Ridge Regression and Kernel Logistic Regression. (3) How should we sample columns? A key aspect of sampling-based algorithms is the distribution according to which columns are sampled. We study both fixed and adaptive sampling schemes as well as a promising ensemble technique that can be easily parallelized and generates superior approximations, both in theory and in practice. (4) How well do these approximations work in theory? We provide theoretical analyses of the Nystrom method to understand when this technique should be used. We present guarantees on approximation accuracy based on various matrix properties and analyze the effect of matrix approximation on actual kernel-based algorithms. This work has important consequences for the machine learning community since it extends to large-scale applications the benefits of kernel-based algorithms. The crucial aspect of this research, involving low-rank matrix approximation, is of independent interest within the field of linear algebra. Despite their successes, what makes kernel methods difficult to use in many large scale problems is the fact that storing and computing the decision function is typically expensive, especially at prediction time. In this paper, we overcome this difficulty by proposing Fastfood, an approximation that accelerates such computation significantly. Key to Fastfood is the observation that Hadamard matrices, when combined with diagonal Gaussian matrices, exhibit properties similar to dense Gaussian random matrices. Yet unlike the latter, Hadamard and diagonal matrices are inexpensive to multiply and store. These two matrices can be used in lieu of Gaussian matrices in Random Kitchen Sinks proposed by Rahimi and Recht (2009) and thereby speeding up the computation for a large range of kernel functions. Specifically, Fastfood requires O(n log d) time and O(n) storage to compute n non-linear basis functions in d dimensions, a significant improvement from O(nd) computation and storage, without sacrificing accuracy. Our method applies to any translation invariant and any dot-product kernel, such as the popular RBF kernels and polynomial kernels. We prove that the approximation is unbiased and has low variance. Experiments show that we achieve similar accuracy to full kernel expansions and Random Kitchen Sinks while being 100x faster and using 1000x less memory. These improvements, especially in terms of memory usage, make kernel methods more practical for applications that have large training sets and or require real-time prediction. A problem for many kernel-based methods is that the amount of computation required to find the solution scales as O(n3), where n is the number of training examples. We develop and analyze an algorithm to compute an easily-interpretable low-rank approximation to an n × n Gram matrix G such that computations of interest may be performed more rapidly. The approximation is of the form Gk = CWk+CT, where C is a matrix consisting of a small number c of columns of G and Wk is the best rank-k approximation to W, the matrix formed by the intersection between those c columns of G and the corresponding c rows of G. An important aspect of the algorithm is the probability distribution used to randomly sample the columns; we will use a judiciously-chosen and data-dependent nonuniform probability distribution. Let ||·||2 and ||·||F denote the spectral norm and the Frobenius norm, respectively, of a matrix, and let Gk be the best rank-k approximation to G. We prove that by choosing O(k e4) columns||G-CWk+CT||ξ ≤ ||G-Gk||ξ + e Σi=1n Gii2 ,both in expectation and with high probability, for both ξ = 2, F, and for all k: 0 ≤ k ≤ rank(W). This approximation can be computed using O(n) additional space and time, after making two passes over the data from external storage. The relationships between this algorithm, other related matrix decompositions, and the Nystrom method from integral equation theory are discussed.