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The description of weakly bound electronic states is especially difficult with atomic orbital basis sets. The diffuse atomic basis functions that are necessary to describe the extended electronic state generate significant linear…
Many neural learning algorithms require to solve large least square systems in order to obtain synaptic weights. Moore-Penrose inverse matrices allow for solving such systems, even with rank deficiency, and they provide minimum-norm vectors…
Null space Newton algorithms are efficient in solving the nonlinear equations arising in hydraulic analysis of water distribution networks. In this article, we propose and evaluate an inexact Newton method that relies on partial updates of…
The solution of sparse symmetric positive definite linear systems is an important computational kernel in large-scale scientific and engineering modeling and simulation. We will solve the linear systems using a direct method, in which a…
Fixman's work in 1974 and the follow-up studies have developed a method that can factorize the inverse of mass matrix into an arithmetic combination of three sparse matrices---one of them is positive definite and need to be further…
We present three methods for distributed memory parallel inverse factorization of block-sparse Hermitian positive definite matrices. The three methods are a recursive variant of the AINV inverse Cholesky algorithm, iterative refinement, and…
We propose an algorithm to compute the dynamics of articulated rigid-bodies with different sensor distributions. Prior to the on-line computations, the proposed algorithm performs an off-line optimisation step to simplify the computational…
In this paper, we study an efficient algorithm for constructing node sets of high-quality quasi-Monte Carlo integration rules for weighted Korobov, Walsh, and Sobolev spaces. The algorithm presented is a reduced fast successive coordinate…
This paper presents a parallel preconditioning method for distributed sparse linear systems, based on an approximate inverse of the original matrix, that adopts a general framework of distributed sparse matrices and exploits the domain…
Many applications involve solving several boundary value problems on geometries that are local perturbations of an original geometry. The boundary integral equation for a problem on a locally perturbed geometry can be expressed as a low…
The Lipschitz constant plays a crucial role in certifying the robustness of neural networks to input perturbations. Since calculating the exact Lipschitz constant is NP-hard, efforts have been made to obtain tight upper bounds on the…
The dominant cost in solving least-square problems using Newton's method is often that of factorizing the Hessian matrix over multiple values of the regularization parameter ($\lambda$). We propose an efficient way to interpolate the…
Logarithms of determinants of large positive definite matrices appear ubiquitously in machine learning applications including Gaussian graphical and Gaussian process models, partition functions of discrete graphical models, minimum-volume…
We propose a new algorithm for efficiently solving the damped Fisher matrix in large-scale scenarios where the number of parameters significantly exceeds the number of available samples. This problem is fundamental for natural gradient…
We propose to compute a sparse approximate inverse Cholesky factor $L$ of a dense covariance matrix $\Theta$ by minimizing the Kullback-Leibler divergence between the Gaussian distributions $\mathcal{N}(0, \Theta)$ and $\mathcal{N}(0,…
Network pruning can reduce the high computation cost of deep neural network (DNN) models. However, to maintain their accuracies, sparse models often carry randomly-distributed weights, leading to irregular computations. Consequently, sparse…
In this paper, we describe a new algorithm to build a few sparse principal components from a given data matrix. Our approach does not explicitly create the covariance matrix of the data and can be viewed as an extension of the Kogbetliantz…
In solving a linear system with iterative methods, one is usually confronted with the dilemma of having to choose between cheap, inefficient iterates over sparse search directions (e.g., coordinate descent), or expensive iterates in…
Cholesky linear solvers are a critical bottleneck in challenging applications within computer graphics and scientific computing. These applications include but are not limited to elastodynamic barrier methods such as Incremental Potential…
This paper proposes a sparse regression strategy for discovery of ordinary differential equations from incomplete and noisy data. Inference is performed over both equation parameters and state variables using a statistically motivated…