Fast algorithms for hyperspectral Diffuse Optical Tomography

The image reconstruction of chromophore concentrations using Diffuse Optical Tomography (DOT) data can be described mathematically as an ill-posed inverse problem. Recent work has shown that the use of hyperspectral DOT data, as opposed to data sets comprising of a single or, at most, a dozen wavelengths, has the potential for improving the quality of the reconstructions. The use of hyperspectral diffuse optical data in the formulation and solution of the inverse problem poses a significant computational burden. The forward operator is, in actuality, nonlinear. However, under certain assumptions, a linear approximation, called the Born approximation, provides a suitable surrogate for the forward operator, and we assume this to be true in the present work. Computation of the Born matrix requires the solution of thousands of large scale discrete PDEs and the reconstruction problem, requires matrix-vector products with the (dense) Born matrix. In this paper, we address both of these difficulties, thus making the Born approach a computational viable approach for hyDOT reconstruction. In this paper, we assume that the images we wish to reconstruct are anomalies of unknown shape and constant value, described using a parametric level set approach, (PaLS) on a constant background. Specifically, to address the issue of the PDE solves, we develop a novel recycling-based Krylov subspace approach that leverages certain system similarities across wavelengths. To address expense of using the Born operator in the inversion, we present a fast algorithm for compressing the Born operator that locally compresses across wavelengths for a given source-detector set and then recursively combines the low-rank factors to provide a global low-rank approximation. This low-rank approximation can be used implicitly to speed up the recovery of the shape parameters and the chromophore concentrations

Fast Direct Methods for Gaussian Processes

A number of problems in probability and statistics can be addressed using the multivariate normal (Gaussian) distribution. In the one-dimensional case, computing the probability for a given mean and variance simply requires the evaluation of the corresponding Gaussian density. In the $n$-dimensional setting, however, it requires the inversion of an $n \times n$ covariance matrix, $C$, as well as the evaluation of its determinant, $\det(C)$. In many cases, such as regression using Gaussian processes, the covariance matrix is of the form $C = \sigma^2 I + K$, where $K$ is computed using a specified covariance kernel which depends on the data and additional parameters (hyperparameters). The matrix $C$ is typically dense, causing standard direct methods for inversion and determinant evaluation to require $\mathcal O(n^3)$ work. This cost is prohibitive for large-scale modeling. Here, we show that for the most commonly used covariance functions, the matrix $C$ can be hierarchically factored into a product of block low-rank updates of the identity matrix, yielding an $\mathcal O (n\log^2 n)$ algorithm for inversion. More importantly, we show that this factorization enables the evaluation of the determinant $\det(C)$, permitting the direct calculation of probabilities in high dimensions under fairly broad assumptions on the kernel defining $K$. Our fast algorithm brings many problems in marginalization and the adaptation of hyperparameters within practical reach using a single CPU core. The combination of nearly optimal scaling in terms of problem size with high-performance computing resources will permit the modeling of previously intractable problems. We illustrate the performance of the scheme on standard covariance kernels

HLIBCov: Parallel Hierarchical Matrix Approximation of Large Covariance Matrices and Likelihoods with Applications in Parameter Identification

We provide more technical details about the HLIBCov package, which is using parallel hierarchical (\H-) matrices to identify unknown parameters of the covariance function (variance, smoothness, and covariance length). These parameters are estimated by maximizing the joint Gaussian log-likelihood function. The HLIBCov package approximates large dense inhomogeneous covariance matrices with a log-linear computational cost and storage requirement. We explain how to compute the Cholesky factorization, determinant, inverse and quadratic form in the H-matrix format. To demonstrate the numerical performance, we identify three unknown parameters in an example with 2,000,000 locations on a PC-desktop.Comment: 26 pages, 11 figure

A Fast Block Low-Rank Dense Solver with Applications to Finite-Element Matrices

This article presents a fast solver for the dense "frontal" matrices that arise from the multifrontal sparse elimination process of 3D elliptic PDEs. The solver relies on the fact that these matrices can be efficiently represented as a hierarchically off-diagonal low-rank (HODLR) matrix. To construct the low-rank approximation of the off-diagonal blocks, we propose a new pseudo-skeleton scheme, the boundary distance low-rank approximation, that picks rows and columns based on the location of their corresponding vertices in the sparse matrix graph. We compare this new low-rank approximation method to the adaptive cross approximation (ACA) algorithm and show that it achieves betters speedup specially for unstructured meshes. Using the HODLR direct solver as a preconditioner (with a low tolerance) to the GMRES iterative scheme, we can reach machine accuracy much faster than a conventional LU solver. Numerical benchmarks are provided for frontal matrices arising from 3D finite element problems corresponding to a wide range of applications

Fast hierarchical solvers for sparse matrices using extended sparsification and low-rank approximation

Inversion of sparse matrices with standard direct solve schemes is robust, but computationally expensive. Iterative solvers, on the other hand, demonstrate better scalability; but, need to be used with an appropriate preconditioner (e.g., ILU, AMG, Gauss-Seidel, etc.) for proper convergence. The choice of an effective preconditioner is highly problem dependent. We propose a novel fully algebraic sparse matrix solve algorithm, which has linear complexity with the problem size. Our scheme is based on the Gauss elimination. For a given matrix, we approximate the LU factorization with a tunable accuracy determined a priori. This method can be used as a stand-alone direct solver with linear complexity and tunable accuracy, or it can be used as a black-box preconditioner in conjunction with iterative methods such as GMRES. The proposed solver is based on the low-rank approximation of fill-ins generated during the elimination. Similar to H-matrices, fill-ins corresponding to blocks that are well-separated in the adjacency graph are represented via a hierarchical structure. The linear complexity of the algorithm is guaranteed if the blocks corresponding to well-separated clusters of variables are numerically low-rank

Likelihood Approximation With Hierarchical Matrices For Large Spatial Datasets

We use available measurements to estimate the unknown parameters (variance, smoothness parameter, and covariance length) of a covariance function by maximizing the joint Gaussian log-likelihood function. To overcome cubic complexity in the linear algebra, we approximate the discretized covariance function in the hierarchical (H-) matrix format. The H-matrix format has a log-linear computational cost and storage $O(kn \log n)$, where the rank $k$ is a small integer and $n$ is the number of locations. The H-matrix technique allows us to work with general covariance matrices in an efficient way, since H-matrices can approximate inhomogeneous covariance functions, with a fairly general mesh that is not necessarily axes-parallel, and neither the covariance matrix itself nor its inverse have to be sparse. We demonstrate our method with Monte Carlo simulations and an application to soil moisture data. The C, C++ codes and data are freely available.Comment: 23 pages, 24 figures, 3 tables, version after the second major revisio

An efficient method for block low-rank approximations for kernel matrix systems

In the iterative solution of dense linear systems from boundary integral equations or systems involving kernel matrices, the main challenges are the expensive matrix-vector multiplication and the storage cost which are usually tackled by hierarchical matrix techniques such as $\mathcal{H}$ and $\mathcal{H}^2$ matrices. However, hierarchical matrices also have a high construction cost that is dominated by the low-rank approximations of the sub-blocks of the kernel matrix. In this paper, an efficient method is proposed to give a low-rank approximation of the kernel matrix block $K(X_0, Y_0)$ in the form of an interpolative decomposition (ID) for a kernel function $K(x,y)$ and two properly located point sets $X_0, Y_0$. The proposed method combines the ID using strong rank-revealing QR (sRRQR), which is purely algebraic, with analytic kernel information to reduce the construction cost of a rank-$r$ approximation from $O(r|X_0||Y_0|)$, for ID using sRRQR alone, to $O(r|X_0|)$ which is not related to $|Y_0|$. Numerical experiments show that $\mathcal{H}^2$ matrix construction with the proposed algorithm only requires a computational cost linear in the matrix dimension

Tucker Tensor analysis of Matern functions in spatial statistics

In this work, we describe advanced numerical tools for working with multivariate functions and for the analysis of large data sets. These tools will drastically reduce the required computing time and the storage cost, and, therefore, will allow us to consider much larger data sets or finer meshes. Covariance matrices are crucial in spatio-temporal statistical tasks, but are often very expensive to compute and store, especially in 3D. Therefore, we approximate covariance functions by cheap surrogates in a low-rank tensor format. We apply the Tucker and canonical tensor decompositions to a family of Matern- and Slater-type functions with varying parameters and demonstrate numerically that their approximations exhibit exponentially fast convergence. We prove the exponential convergence of the Tucker and canonical approximations in tensor rank parameters. Several statistical operations are performed in this low-rank tensor format, including evaluating the conditional covariance matrix, spatially averaged estimation variance, computing a quadratic form, determinant, trace, loglikelihood, inverse, and Cholesky decomposition of a large covariance matrix. Low-rank tensor approximations reduce the computing and storage costs essentially. For example, the storage cost is reduced from an exponential $\mathcal{O}(n^d)$ to a linear scaling $\mathcal{O}(drn)$, where $d$ is the spatial dimension, $n$ is the number of mesh points in one direction, and $r$ is the tensor rank. Prerequisites for applicability of the proposed techniques are the assumptions that the data, locations, and measurements lie on a tensor (axes-parallel) grid and that the covariance function depends on a distance, $\Vert x-y \Vert$.Comment: 23 pages, 2 diagrams, 2 tables, 9 figure

Linear Multiple Low-Rank Kernel Based Stationary Gaussian Processes Regression for Time Series

Gaussian processes (GP) for machine learning have been studied systematically over the past two decades and they are by now widely used in a number of diverse applications. However, GP kernel design and the associated hyper-parameter optimization are still hard and to a large extend open problems. In this paper, we consider the task of GP regression for time series modeling and analysis. The underlying stationary kernel can be approximated arbitrarily close by a new proposed grid spectral mixture (GSM) kernel, which turns out to be a linear combination of low-rank sub-kernels. In the case where a large number of the sub-kernels are used, either the Nystr\"{o}m or the random Fourier feature approximations can be adopted to deal efficiently with the computational demands. The unknown GP hyper-parameters consist of the non-negative weights of all sub-kernels as well as the noise variance; their estimation is performed via the maximum-likelihood (ML) estimation framework. Two efficient numerical optimization methods for solving the unknown hyper-parameters are derived, including a sequential majorization-minimization (MM) method and a non-linearly constrained alternating direction of multiplier method (ADMM). The MM matches perfectly with the proven low-rank property of the proposed GSM sub-kernels and turns out to be a part of efficiency, stable, and efficient solver, while the ADMM has the potential to generate better local minimum in terms of the test MSE. Experimental results, based on various classic time series data sets, corroborate that the proposed GSM kernel-based GP regression model outperforms several salient competitors of similar kind in terms of prediction mean-squared-error and numerical stability.Comment: 15 pages, 5 figures, submitte

Krylov Subspace Recycling for Fast Iterative Least-Squares in Machine Learning

Solving symmetric positive definite linear problems is a fundamental computational task in machine learning. The exact solution, famously, is cubicly expensive in the size of the matrix. To alleviate this problem, several linear-time approximations, such as spectral and inducing-point methods, have been suggested and are now in wide use. These are low-rank approximations that choose the low-rank space a priori and do not refine it over time. While this allows linear cost in the data-set size, it also causes a finite, uncorrected approximation error. Authors from numerical linear algebra have explored ways to iteratively refine such low-rank approximations, at a cost of a small number of matrix-vector multiplications. This idea is particularly interesting in the many situations in machine learning where one has to solve a sequence of related symmetric positive definite linear problems. From the machine learning perspective, such deflation methods can be interpreted as transfer learning of a low-rank approximation across a time-series of numerical tasks. We study the use of such methods for our field. Our empirical results show that, on regression and classification problems of intermediate size, this approach can interpolate between low computational cost and numerical precision