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We introduce a new path integral Monte Carlo method for investigating nonadiabatic systems in thermal equilibrium and demonstrate an approach to reducing stochastic error. We derive a general path integral expression for the partition…

Chemical Physics · Physics 2019-07-11 Neil Raymond , Dmitri Iouchtchenko , Pierre-Nicholas Roy , Marcel Nooijen

Approximation using Fourier features is a popular technique for scaling kernel methods to large-scale problems, with myriad applications in machine learning and statistics. This method replaces the integral representation of a…

Machine Learning · Statistics 2024-08-26 Ayoub Belhadji , Qianyu Julie Zhu , Youssef Marzouk

In this paper, several discrete schemes for Gaussian curvature are surveyed. The convergence property of a modified discrete scheme for the Gaussian curvature is considered. Furthermore, a new discrete scheme for Gaussian curvature is…

Computer Vision and Pattern Recognition · Computer Science 2008-04-09 Zhiqiang Xu , Guoliang Xu

We provide a robust and general algorithm for computing distribution functions associated to induced orthogonal polynomial measures. We leverage several tools for orthogonal polynomials to provide a spectrally-accurate method for a broad…

Numerical Analysis · Mathematics 2017-04-28 Akil Narayan

We introduce a new interpretation of sparse variational approximations for Gaussian processes using inducing points, which can lead to more scalable algorithms than previous methods. It is based on decomposing a Gaussian process as a sum of…

Machine Learning · Statistics 2024-02-27 Jiaxin Shi , Michalis K. Titsias , Andriy Mnih

Context: Calculating stellar pulsations requires a sufficient accuracy to match the quality of the observations. Many current pulsation codes apply a second order finite-difference scheme, combined with Richardson extrapolation to reach…

Solar and Stellar Astrophysics · Physics 2015-06-16 D. R. Reese

We present an algorithm for minimizing a sum of functions that combines the computational efficiency of stochastic gradient descent (SGD) with the second order curvature information leveraged by quasi-Newton methods. We unify these…

Machine Learning · Computer Science 2014-12-02 Jascha Sohl-Dickstein , Ben Poole , Surya Ganguli

We propose two novel unbiased estimators of the integral $\int_{[0,1]^{s}}f(u) du$ for a function $f$, which depend on a smoothness parameter $r\in\mathbb{N}$. The first estimator integrates exactly the polynomials of degrees $p<r$ and…

Computation · Statistics 2023-06-12 Nicolas Chopin , Mathieu Gerber

The well-known spatial integration schemes in molecular electronic structure theory, immune to cusps and point singularities of some kind at atomic positions, use a set of weighting functions to split the integrand into a sum of…

Chemical Physics · Physics 2022-09-14 Dimitri N. Laikov

Bayesian probabilistic numerical methods for numerical integration offer significant advantages over their non-Bayesian counterparts: they can encode prior information about the integrand, and can quantify uncertainty over estimates of an…

Machine Learning · Statistics 2023-09-12 Katharina Ott , Michael Tiemann , Philipp Hennig , François-Xavier Briol

We present a practical algorithm based on symplectic splitting methods to integrate numerically in time the Schr\"odinger equation. When discretized in space, the Schr\"odinger equation can be recast as a classical Hamiltonian system…

Numerical Analysis · Mathematics 2015-02-24 S. Blanes , F. Casas , A. Murua

This paper addresses the challenging computational problem of estimating intractable expectations over discrete domains. Existing approaches, including Monte Carlo and Russian Roulette estimators, are consistent but often require a large…

Machine Learning · Statistics 2025-12-19 Sophia Seulkee Kang , François-Xavier Briol , Toni Karvonen , Zonghao Chen

The efficient evaluation of high-dimensional integrals is of importance in both theoretical and practical fields of science, such as data science, statistical physics, and machine learning. However, exact computation methods suffer from the…

Statistics Theory · Mathematics 2017-12-15 Radislav Vaisman , Robert Salomone , Dirk P. Kroese

Calabro et al. (2017) changed the paradigm of the mass and stiffness computation from the traditional element-wise assembly to a row-wise concept, showing that the latter one offers integration that may be orders of magnitude faster.…

Numerical Analysis · Mathematics 2017-10-04 Michael Bartoň , Vladimir Puzyrev , Quanling Deng , Victor Calo

In this note we shall introduce a simple, effective numerical method for solving partial differential equations for scalar and vector-valued data defined on surfaces. Even though we shall follow the traditional way to approximate the…

Computational Geometry · Computer Science 2009-07-13 Sheng-Gwo Chen , Mei-Hsiu Chi , Jyh-Yang Wu

A new method for approximating fractional derivatives of the Gaussian function and Dawson's integral are presented. Unlike previous approaches, which are dominantly based on some discretization of Riemann-Liouville integral using polynomial…

Numerical Analysis · Mathematics 2017-09-08 Can Evren Yarman

We present a systematic computational framework for generating positive quadrature rules in multiple dimensions on general geometries. A direct moment-matching formulation that enforces exact integration on polynomial subspaces yields…

Numerical Analysis · Computer Science 2018-09-03 Vahid Keshavarzzadeh , Robert M. Kirby , Akil Narayan

In this paper, we have proposed a new method for solving the Gaussian integral. Introducing a parameter that depends on a $n$ index, we have found a general solution for this type of integral inspired by Taylor series of a simple function.…

Semi-Lagrangian schemes with various splitting methods, and with different reconstruction/interpolation strategies have been applied to kinetic simulations. For example, the order of spatial accuracy of the algorithms proposed in {[Qiu and…

Numerical Analysis · Mathematics 2015-06-17 Andrew Christlieb , Wei Guo , Maureen Morton , Jing-Mei Qiu

Surface normal integration is a fundamental problem in computer vision, dealing with the objective of reconstructing a surface from its corresponding normal map. Existing approaches require an iterative global optimization to jointly…

Computer Vision and Pattern Recognition · Computer Science 2025-12-02 Francesco Milano , Jen Jen Chung , Lionel Ott , Roland Siegwart