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Compression, inversion, and approximate PCA of dense kernel matrices at near-linear computational complexity

Preprint: Computing with dense kernel matrices at near-linear cost

Florian Schäfer, Houman Owhadi, and I have just uploaded a revised and improved version of our preprint “Compression, inversion, and approximate PCA of dense kernel matrices at near-linear computational complexity” to the arXiv. This paper shows how a surprisingly simple algorithm — the zero fill-in incomplete Cholesky factorisation — with respect to a cleverly-chosen sparsity pattern allows for near-linear complexity compression, inversion, and approximate PCA of square matrices of the form

\( \Theta = \begin{bmatrix} G(x_{1}, x_{1}) & \cdots & G(x_{1}, x_{N}) \\ \vdots & \ddots & \vdots \\ G(x_{N}, x_{1}) & \cdots & G(x_{N}, x_{N}) \end{bmatrix} \in \mathbb{R}^{N \times N} , \)

where \(\{ x_{1}, \dots, x_{N} \} \subset \mathbb{R}^{d}\) is a data set and \(G \colon \mathbb{R}^{d} \times \mathbb{R}^{d} \to \mathbb{R}\) is a covariance kernel function. Such matrices play a key role in, for example, Gaussian process regression and RKHS-based machine learning techniques.

Abstract. Dense kernel matrices \(\Theta \in \mathbb{R}^{N \times N}\) obtained from point evaluations of a covariance function \(G\) at locations \(\{ x_{i} \}_{1 \leq i \leq N}\) arise in statistics, machine learning, and numerical analysis. For covariance functions that are Green's functions of elliptic boundary value problems and homogeneously-distributed sampling points, we show how to identify a subset \(S \subset \{ 1 , \dots , N \}^2\), with \(\# S = O ( N \log (N) \log^{d} ( N /\varepsilon ) )\), such that the zero fill-in incomplete Cholesky factorisation of the sparse matrix \(\Theta_{ij} 1_{( i, j ) \in S}\) is an \(\varepsilon\)-approximation of \(\Theta\). This factorisation can provably be obtained in complexity \(O ( N \log( N ) \log^{d}( N /\varepsilon) )\) in space and \(O ( N \log^{2}( N ) \log^{2d}( N /\varepsilon) )\) in time; we further present numerical evidence that \(d\) can be taken to be the intrinsic dimension of the data set rather than that of the ambient space. The algorithm only needs to know the spatial configuration of the \(x_{i}\) and does not require an analytic representation of \(G\). Furthermore, this factorization straightforwardly provides an approximate sparse PCA with optimal rate of convergence in the operator norm. Hence, by using only subsampling and the incomplete Cholesky factorization, we obtain, at nearly linear complexity, the compression, inversion and approximate PCA of a large class of covariance matrices. By inverting the order of the Cholesky factorization we also obtain a solver for elliptic PDE with complexity \(O ( N \log^{d}( N /\varepsilon) )\) in space and \(O ( N \log^{2d}( N /\varepsilon) )\) in time.

Published on Tuesday 26 March 2019 at 12:00 UTC #publication #preprint #prob-num #schaefer #owhadi

Compression, inversion, and approximate PCA of dense kernel matrices at near-linear computational complexity

Preprint: Computing with dense kernel matrices at near-linear cost

Florian Schäfer, Houman Owhadi and I have just uploaded a preprint of our latest paper, “Compression, inversion, and approximate PCA of dense kernel matrices at near-linear computational complexity” to the arXiv. This paper builds upon the probabilistic-numerical ideas of “gamblets” (elementary gables upon the solution of a PDE) introduced by Owhadi (2016) to provide near-linear cost \(\varepsilon\)-approximate compression, inversion and principal component analysis of dense kernel matrices, the entries of which come from Green's functions of suitable differential operators.

Abstract. Dense kernel matrices \(\Theta \in \mathbb{R}^{N \times N}\) obtained from point evaluations of a covariance function \(G\) at locations \(\{x_{i}\}_{1 \leq i \leq N}\) arise in statistics, machine learning, and numerical analysis. For covariance functions that are Green's functions elliptic boundary value problems and approximately equally spaced sampling points, we show how to identify a subset \(S \subset \{ 1,\dots, N \} \times \{ 1,\dots,N \}\), with \(\#S = O(N \log(N)\log^{d}(N/\varepsilon))\), such that the zero fill-in block-incomplete Cholesky decomposition of \(\Theta_{i,j} 1_{(i,j) \in S}\) is an \(\varepsilon\)-approximation of \(\Theta\). This block-factorisation can provably be obtained in \(O(N \log^{2}(N)(\log(1/\varepsilon)+\log^{2}(N))^{4d+1})\) complexity in time. Numerical evidence further suggests that element-wise Cholesky decomposition with the same ordering constitutes an \(O(N \log^{2}(N) \log^{2d}(N/\varepsilon))\) solver. The algorithm only needs to know the spatial configuration of the \(x_{i}\) and does not require an analytic representation of \(G\). Furthermore, an approximate PCA with optimal rate of convergence in the operator norm can be easily read off from this decomposition. Hence, by using only subsampling and the incomplete Cholesky decomposition, we obtain at nearly linear complexity the compression, inversion and approximate PCA of a large class of covariance matrices. By inverting the order of the Cholesky decomposition we also obtain a near-linear-time solver for elliptic PDEs.

Published on Tuesday 13 June 2017 at 07:00 UTC #publication #preprint #prob-num #schaefer #owhadi