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Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…

Computational Engineering, Finance, and Science · Computer Science 2023-01-10 Fang Wu , Stan Z. Li

The multi-step denoising process in diffusion and Flow Matching models causes major efficiency issues, which motivates research on few-step generation. We present Solution Flow Models (SoFlow), a framework for one-step generation from…

Machine Learning · Computer Science 2026-03-03 Tianze Luo , Haotian Yuan , Zhuang Liu

In computational fluid dynamics, there is an inevitable trade off between accuracy and computational cost. In this work, a novel multi-fidelity deep generative model is introduced for the surrogate modeling of high-fidelity turbulent flow…

Computational Physics · Physics 2021-01-12 Nicholas Geneva , Nicholas Zabaras

This paper presents our work on developing parallel computational methods for two-phase flow on modern parallel computers, where techniques for linear solvers and nonlinear methods are studied and the standard and inexact Newton methods are…

Computational Engineering, Finance, and Science · Computer Science 2017-01-24 Hui Liu , Lihua Shen , Yan Chen , Kun Wang , Bo Yang , Zhangxin Chen

Accurate and efficient prediction of multi-scale flows remains a formidable challenge. Constructing theoretical models and numerical methods often involves the design and optimization of parameters. While gradient descent methods have been…

Computational Physics · Physics 2026-02-10 Tianbai Xiao

Data-driven methods for computer simulations are blooming in many scientific areas. The traditional approach to simulating physical behaviors relies on solving partial differential equations (PDE). Since calculating these iterative…

Distributed, Parallel, and Cluster Computing · Computer Science 2026-05-01 Sergio Iserte , Alejandro González-Barberá , Paloma Barreda , Krzysztof Rojek

We propose a method for multi-scale hybrid simulations of molecular dynamics (MD) and computational fluid dynamics (CFD). In the method, usual lattice-mesh based simulations are applied for CFD level, but each lattice is associated with a…

Soft Condensed Matter · Physics 2014-01-20 Shugo Yasuda , Ryoichi Yamamoto

We propose simple methods for multivariate diffusion bridge simulation, which plays a fundamental role in simulation-based likelihood and Bayesian inference for stochastic differential equations. By a novel application of classical coupling…

Statistics Theory · Mathematics 2014-06-02 Mogens Bladt , Samuel Finch , Michael Sørensen

Flow-based generative models are powerful exact likelihood models with efficient sampling and inference. Despite their computational efficiency, flow-based models generally have much worse density modeling performance compared to…

Machine Learning · Computer Science 2019-05-17 Jonathan Ho , Xi Chen , Aravind Srinivas , Yan Duan , Pieter Abbeel

Diffusion Probabilistic Models stand as a critical tool in generative modelling, enabling the generation of complex data distributions. This family of generative models yields record-breaking performance in tasks such as image synthesis,…

Simulating non-wetting fluid invasion in volumetric images of porous materials is of broad interest in applications as diverse as electrochemical devices and CO2 sequestration. Among available methods, image-based algorithms offer much…

Fluid Dynamics · Physics 2025-01-07 Jeff T Gostick , Niloofar Misaghian , Ashkan Irannezhad , Benzhong Zhao

We consider a non-isothermal compositional gas liquid model for the simulation of well operations in geothermal processes. The model accounts for phase transitions assumed to be at thermodynamical equilibrium and is based on an…

Numerical Analysis · Mathematics 2024-01-05 Daniel Castanon Quiroz , Laurent Jeannin , Simon Lopez , Roland Masson

This thesis presents novel contributions in two primary areas: advancing the efficiency of generative models, particularly normalizing flows, and applying generative models to solve real-world computer vision challenges. The first part…

Computer Vision and Pattern Recognition · Computer Science 2025-12-04 Sandeep Nagar

Subsurface simulations use computational models to predict the flow of fluids (e.g., oil, water, gas) through porous media. These simulations are pivotal in industrial applications such as petroleum production, where fast and accurate…

Machine Learning · Computer Science 2022-06-16 Tailin Wu , Qinchen Wang , Yinan Zhang , Rex Ying , Kaidi Cao , Rok Sosič , Ridwan Jalali , Hassan Hamam , Marko Maucec , Jure Leskovec

In this work, we consider fluid-structure interaction simulation with nonlinear hyperelastic models in the solid part. We use a partitioned approach to deal with the coupled nonlinear fluid-structure interaction problems. We focus on…

Numerical Analysis · Mathematics 2013-12-20 Ulrich Langer , Huidong Yang

The study of multiphase flows in porous media is fundamental to various fields, including oil recovery, CO2 sequestration, hydrogeology, and others. Accurate predictions of fluid behavior in these systems can enhance process efficiency…

Fluid Dynamics · Physics 2025-09-17 Roberto Lange , Gabriel M. Magalhães , Franciane F. Rocha , Hélio R. Neto

A variety of simulation methodologies have been used for modeling reaction-diffusion dynamics -- including approaches based on Differential Equations (DE), the Stochastic Simulation Algorithm (SSA), Brownian Dynamics (BD), Green's Function…

Chemical Physics · Physics 2021-05-21 Marcus Thomas , Russell Schwartz

In many natural and industrial applications, turbulent flows encompass some form of dispersed particles. Although this type of multiphase turbulent flow is omnipresent, its numerical modeling has proven to be a remarkably challenging…

Fluid Dynamics · Physics 2024-07-02 Xander M. de Wit , Rudie P. J. Kunnen , Herman J. H. Clercx , Federico Toschi

High-intensity laser plasma interactions create complex computational problems because they involve both fluid and kinetic regimes, which need models that maintain physical precision while keeping computational speed. The research…

Plasma Physics · Physics 2025-10-14 Sadra Saremi , Amirhossein Ahmadkhan Kordbacheh

In the present chapter we focus on the fundamentals of non-grid-conforming numerical approaches to simulating particulate flows, implementation issues and grid convergence vs. available reference data. The main idea is to avoid adapting the…

Fluid Dynamics · Physics 2024-12-11 Markus Uhlmann , Jos Derksen , Anthony Wachs , Lian-Ping Wang , Manuel Moriche