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A significant challenge in molecular dynamics (MD) simulations is ensuring that sampled configurations converge to the equilibrium or nonequilibrium stationary distribution of interest. Lack of convergence constrains the estimation of free…

Computational Physics · Physics 2026-04-03 Sagar Kania , Robert J. Webber , Gideon Simpson , David Aristoff , Daniel M. Zuckerman

This paper presents a novel Direct Integration Theorem (DIT), derived as a non-trivial corollary of the classical Central Slice Theorem (CST). The DIT provides a mathematically consistent transition from the continuous to the discrete…

Computer Vision and Pattern Recognition · Computer Science 2026-05-14 Mikhail G. Mozerov

Stochastic Gradient (SG) is the defacto iterative technique to solve stochastic optimization (SO) problems with a smooth (non-convex) objective $f$ and a stochastic first-order oracle. SG's attractiveness is due in part to its simplicity of…

Optimization and Control · Mathematics 2024-03-08 David Newton , Raghu Bollapragada , Raghu Pasupathy , Nung Kwan Yip

We present a novel acceleration technique for improving the convergence of source iteration for discrete ordinates transport calculations. Our approach uses the idea of the dynamic mode decomposition (DMD) to estimate the slowly decaying…

Computational Physics · Physics 2018-12-14 Ryan G. McClarren , Terry S. Haut

When solving the time-dependent radiative transport equation (RTE), implicit time discretization is often employed for its robustness and stability. This results in a sequence of steady-state RTEs with identical cross-sections but varying…

Numerical Analysis · Mathematics 2026-04-24 Qinchen Song , Lei Zhang , Min Tang

A new numerical method to solve an inverse source problem for the radiative transfer equation involving the absorption and scattering terms, with incomplete data, is proposed. No restrictive assumption on those absorption and scattering…

Numerical Analysis · Mathematics 2019-04-02 Alexey V. Smirnov , Michael V. Klibanov , Loc H. Nguyen

In partial differential equations-based (PDE-based) inverse problems with many measurements, many large-scale discretized PDEs must be solved for each evaluation of the misfit or objective function. In the nonlinear case, evaluating the…

Numerical Analysis · Mathematics 2018-07-18 Selin Aslan , Eric de Sturler , Misha E. Kilmer

The contrast source inversion (CSI) method and the subspace-based optimization method (SOM) are first proposed in 1997 and 2009, respectively, and subsequently modified. The two methods and their variants share several properties and thus…

Numerical Analysis · Mathematics 2026-03-25 Qiao Hu , Bo Zhang , Haiwen Zhang

The Random Batch Method (RBM) is an effective technique to reduce the computational complexity when solving certain stochastic differential problems (SDEs) involving interacting particles. It can transform the computational complexity from…

Numerical Analysis · Mathematics 2024-12-23 Yanshun Zhao , Jingrun Chen , Zhiwen Zhang

We consider the numerical approximation of the radiative transfer equation using discontinuous angular and continuous spatial approximations for the even parts of the solution. The even-parity equations are solved using a diffusion…

Numerical Analysis · Mathematics 2019-09-19 Olena Palii , Matthias Schlottbom

Diffusion models (DMs) have made significant progress in the fields of image, audio, and video generation. One downside of DMs is their slow iterative process. Recent algorithms for fast sampling are designed from the perspective of…

Machine Learning · Statistics 2023-09-12 Shigui Li , Wei Chen , Delu Zeng

Computing the rate-distortion function for continuous sources is commonly regarded as a standard continuous optimization problem. When numerically addressing this problem, a typical approach involves discretizing the source space and…

Information Theory · Computer Science 2024-05-02 Lingyi Chen , Shitong Wu , Wenyi Zhang , Huihui Wu , Hao Wu

In the Monte Carlo (MC) method statistical noise is usually present. Statistical noise may become dominant in the calculation of a distribution, usually by iteration, but is less Important in calculating integrals. The subject of the…

Computational Physics · Physics 2013-11-08 Mihály Makai , Zoltán Szatmáry

This work presents a technique for statistically modeling errors introduced by reduced-order models. The method employs Gaussian-process regression to construct a mapping from a small number of computationally inexpensive `error indicators'…

Numerical Analysis · Computer Science 2015-04-16 Martin Drohmann , Kevin Carlberg

We propose to combine smoothing, simulations and sieve approximations to solve for either the integrated or expected value function in a general class of dynamic discrete choice (DDC) models. We use importance sampling to approximate the…

Econometrics · Economics 2020-03-02 Dennis Kristensen , Patrick K. Mogensen , Jong Myun Moon , Bertel Schjerning

Diffuse Optical Tomography (DOT) is an emerging technology in medical imaging which employs light in the NIR spectrum to estimate the distribution of optical coefficients in biological tissues for diagnostic and monitoring purposes. DOT…

Numerical Analysis · Mathematics 2022-05-27 Alessandro Benfenati , Giuseppe Bisazza , Paola Causin

Discrete Flow-based Models (DFMs) are powerful generative models for high-quality discrete data but typically suffer from slow sampling speeds due to their reliance on iterative decoding processes. This reliance on a multi-step process…

Machine Learning · Computer Science 2025-10-21 Jaehoon Yoo , Wonjung Kim , Seunghoon Hong

The Semi-Implicit Root solver (SIR) is an iterative method for globally convergent solution of systems of nonlinear equations. Since publication, SIR has proven robustness for a great variety of problems. We here present MATLAB and MAPLE…

Computational Physics · Physics 2017-04-14 Jan Scheffel , Kristoffer Lindvall

This paper deals with the estimation of rare event probabilities using importance sampling (IS), where an optimal proposal distribution is computed with the cross-entropy (CE) method. Although, IS optimized with the CE method leads to an…

Computation · Statistics 2020-02-05 Patrick Héas

In implicit time marching of the radiative transfer equation (RTE), the resulting linear systems are commonly solved using source iteration with diffusion synthetic acceleration (SI-DSA). Despite its widespread success, the performance of…

Numerical Analysis · Mathematics 2026-03-23 Ningxin Liu , Zhichao Peng