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Static correlation is a difficult problem for density-functional theory (DFT) as it arises in cases of degenerate or quasi-degenerate states where a multideterminantal wave function provides the simplest reasonable first approximation to…

化学物理 · 物理学 2024-01-01 Abraham Ponra , Carolyne Bakasa , Anne Justine Etindele , Mark E. Casida

In this work we present a variant of the fast multipole method (FMM) for efficiently evaluating standard layer potentials on geometries with complex coordinates in two and three dimensions. The complex scaled boundary integral method for…

数值分析 · 数学 2025-10-20 Tristan Goodwill , Leslie Greengard , Jeremy Hoskins , Manas Rachh , Yuguan Wang

Markov chain Monte Carlo (MCMC) is an established approach for uncertainty quantification and propagation in scientific applications. A key challenge in applying MCMC to scientific domains is computation: the target density of interest is…

机器学习 · 统计学 2022-10-05 Diana Cai , Ryan P. Adams

Multivariate functions emerge naturally in a wide variety of data-driven models. Popular choices are expressions in the form of basis expansions or neural networks. While highly effective, the resulting functions tend to be hard to…

机器学习 · 统计学 2022-06-15 Jan Decuyper , Koen Tiels , Siep Weiland , Mark C. Runacres , Johan Schoukens

Quasi-Monte Carlo methods are used for numerically integrating multivariate functions. However, the error bounds for these methods typically rely on a priori knowledge of some semi-norm of the integrand, not on the sampled function values.…

数值分析 · 数学 2015-10-27 Lluís Antoni Jiménez Rugama , Fred J. Hickernell

Many practical problems involve estimating low dimensional statistical quantities with high-dimensional models and datasets. Several approaches address these estimation tasks based on the theory of influence functions, such as…

统计计算 · 统计学 2024-03-11 Raj Agrawal , Sam Witty , Andy Zane , Eli Bingham

We propose a novel multi-dimensional integration algorithm using a machine learning (ML) technique. After training a ML regression model to mimic a target integrand, the regression model is used to evaluate an approximation of the integral.…

计算物理 · 物理学 2021-10-14 Boram Yoon

This paper presents a randomized algorithm for computing the near-optimal low-rank dynamic mode decomposition (DMD). Randomized algorithms are emerging techniques to compute low-rank matrix approximations at a fraction of the cost of…

数值分析 · 数学 2019-11-28 N. Benjamin Erichson , Lionel Mathelin , Steven L. Brunton , J. Nathan Kutz

In Bayesian inference, the posterior distributions are difficult to obtain analytically for complex models such as neural networks. Variational inference usually uses a parametric distribution for approximation, from which we can easily…

机器学习 · 统计学 2019-02-01 Futoshi Futami , Zhenghang Cui , Issei Sato , Masashi Sugiyama

Existence and local-uniqueness theorems for weak solutions of a system consisting of the drift-diffusion-Poisson equations and the Poisson-Boltzmann equation, all with stochastic coefficients, are presented. For the numerical approximation…

偏微分方程分析 · 数学 2017-04-05 Leila Taghizadeh , Amirreza Khodadadian , Clemens Heitzinger

We study the numerical integration problem for functions with infinitely many variables. The function spaces of integrands we consider are weighted reproducing kernel Hilbert spaces with norms related to the ANOVA decomposition of the…

数值分析 · 数学 2021-09-21 Josef Dick , Michael Gnewuch

Instead of sampling a function at a single point, average sampling takes the weighted sum of function values around the point. Such a sampling strategy is more practical and more stable. In this note, we present an explicit method with an…

信息论 · 计算机科学 2014-12-23 Wenjian Chen , Haizhang Zhang

Inferential models (IMs) offer provably reliable, data-driven, possibilistic statistical inference. But despite the IM framework's theoretical and foundational advantages, efficient computation is a challenge. This paper presents a simple…

统计计算 · 统计学 2025-07-09 Leonardo Cella , Ryan Martin

We evaluate some methods designed for tensor- (or data-) based multivariate model construction (approximation and compression). To this aim, a collection of multivariate functions and an evaluation methodology are suggested. First, these…

This work presents an efficient approach for accelerating multilevel Markov Chain Monte Carlo (MCMC) sampling for large-scale problems using low-fidelity machine learning models. While conventional techniques for large-scale Bayesian…

机器学习 · 统计学 2024-05-21 Sohail Reddy , Hillary Fairbanks

This paper is concerned with multi-modal data fusion (MMDF) under unexpected modality failures in nonlinear non-Gaussian dynamic processes. An efficient framework to tackle this problem is proposed. In particular, a notion termed modality…

机器学习 · 计算机科学 2021-11-24 Bin Liu

The task of approximating a function of d variables from its evaluations at a given number of points is ubiquitous in numerical analysis and engineering applications. When d is large, this task is challenged by the so-called curse of…

数值分析 · 数学 2016-12-21 Albert Cohen , Giovanni Migliorati

The Multiscale Hierarchical Decomposition Method (MHDM) was introduced as an iterative method for total variation regularization, with the aim of recovering details at various scales from images corrupted by additive or multiplicative…

数值分析 · 数学 2023-09-28 Stefan Kindermann , Elena Resmerita , Tobias Wolf

In this work we describe an efficient implementation of a hierarchy of algorithms for the decomposition of dense matrices over the field with two elements (GF(2)). Matrix decomposition is an essential building block for solving dense…

数学软件 · 计算机科学 2010-06-10 Martin R. Albrecht , Clément Pernet

Value function decomposition methods for cooperative multi-agent reinforcement learning compose joint values from individual per-agent utilities, and train them using a joint objective. To ensure that the action selection process between…

机器学习 · 计算机科学 2025-05-16 Andrea Baisero , Rupali Bhati , Shuo Liu , Aathira Pillai , Christopher Amato