Revisiting the Nystrom Method for Improved Large-Scale Machine Learning

We reconsider randomized algorithms for the low-rank approximation of symmetric positive semi-definite (SPSD) matrices such as Laplacian and kernel matrices that arise in data analysis and machine learning applications. Our main results consist of an empirical evaluation of the performance quality and running time of sampling and projection methods on a diverse suite of SPSD matrices. Our results highlight complementary aspects of sampling versus projection methods; they characterize the effects of common data preprocessing steps on the performance of these algorithms; and they point to important differences between uniform sampling and nonuniform sampling methods based on leverage scores. In addition, our empirical results illustrate that existing theory is so weak that it does not provide even a qualitative guide to practice. Thus, we complement our empirical results with a suite of worst-case theoretical bounds for both random sampling and random projection methods. These bounds are qualitatively superior to existing bounds---e.g. improved additive-error bounds for spectral and Frobenius norm error and relative-error bounds for trace norm error---and they point to future directions to make these algorithms useful in even larger-scale machine learning applications.Comment: 60 pages, 15 color figures; updated proof of Frobenius norm bounds, added comparison to projection-based low-rank approximations, and an analysis of the power method applied to SPSD sketche

Fixed-Rank Approximation of a Positive-Semidefinite Matrix from Streaming Data

Several important applications, such as streaming PCA and semidefinite programming, involve a large-scale positive-semidefinite (psd) matrix that is presented as a sequence of linear updates. Because of storage limitations, it may only be possible to retain a sketch of the psd matrix. This paper develops a new algorithm for fixed-rank psd approximation from a sketch. The approach combines the Nystrom approximation with a novel mechanism for rank truncation. Theoretical analysis establishes that the proposed method can achieve any prescribed relative error in the Schatten 1-norm and that it exploits the spectral decay of the input matrix. Computer experiments show that the proposed method dominates alternative techniques for fixed-rank psd matrix approximation across a wide range of examples

The Singular Value Decomposition, Applications and Beyond

The singular value decomposition (SVD) is not only a classical theory in matrix computation and analysis, but also is a powerful tool in machine learning and modern data analysis. In this tutorial we first study the basic notion of SVD and then show the central role of SVD in matrices. Using majorization theory, we consider variational principles of singular values and eigenvalues. Built on SVD and a theory of symmetric gauge functions, we discuss unitarily invariant norms, which are then used to formulate general results for matrix low rank approximation. We study the subdifferentials of unitarily invariant norms. These results would be potentially useful in many machine learning problems such as matrix completion and matrix data classification. Finally, we discuss matrix low rank approximation and its recent developments such as randomized SVD, approximate matrix multiplication, CUR decomposition, and Nystrom approximation. Randomized algorithms are important approaches to large scale SVD as well as fast matrix computations

Reconstructing Kernel-based Machine Learning Force Fields with Super-linear Convergence

Kernel machines have sustained continuous progress in the field of quantum chemistry. In particular, they have proven to be successful in the low-data regime of force field reconstruction. This is because many physical invariances and symmetries can be incorporated into the kernel function to compensate for much larger datasets. So far, the scalability of this approach has however been hindered by its cubical runtime in the number of training points. While it is known, that iterative Krylov subspace solvers can overcome these burdens, they crucially rely on effective preconditioners, which are elusive in practice. Practical preconditioners need to be computationally efficient and numerically robust at the same time. Here, we consider the broad class of Nystr\"om-type methods to construct preconditioners based on successively more sophisticated low-rank approximations of the original kernel matrix, each of which provides a different set of computational trade-offs. All considered methods estimate the relevant subspace spanned by the kernel matrix columns using different strategies to identify a representative set of inducing points. Our comprehensive study covers the full spectrum of approaches, starting from naive random sampling to leverage score estimates and incomplete Cholesky factorizations, up to exact SVD decompositions.Comment: 18 pages, 12 figures, preprin

Sampling-based Nystr\"om Approximation and Kernel Quadrature

We analyze the Nystr\"om approximation of a positive definite kernel associated with a probability measure. We first prove an improved error bound for the conventional Nystr\"om approximation with i.i.d. sampling and singular-value decomposition in the continuous regime; the proof techniques are borrowed from statistical learning theory. We further introduce a refined selection of subspaces in Nystr\"om approximation with theoretical guarantees that is applicable to non-i.i.d. landmark points. Finally, we discuss their application to convex kernel quadrature and give novel theoretical guarantees as well as numerical observations.Comment: 27 page