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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

Neural surrogate models for computational fluid dynamics (CFD) are typically trained as forward operators that map explicit problem specifications, such as geometry and boundary conditions, to solution fields. This ties the model to the…

Machine Learning · Computer Science 2026-05-29 Jonas Weidner , Yeray Martin-Ruisanchez , Daniel Rueckert , Benedikt Wiestler , Julian Suk

Machine learning (ML) has emerged as a powerful tool for accelerating the computational design and production of materials. In materials science, ML has primarily supported large-scale discovery of novel compounds using first-principles…

Computational Fluid Dynamics (CFD) simulation by the numerical solution of the Navier-Stokes equations is an essential tool in a wide range of applications from engineering design to climate modeling. However, the computational cost and…

Computational Physics · Physics 2021-11-29 Mateus Dias Ribeiro , Abdul Rehman , Sheraz Ahmed , Andreas Dengel

There is high demand on fire simulations, in both scale and quantity. We present a multi-pronged approach to improving the time and energy required to meet these demands. We show the ability of a custom machine learning surrogate model to…

Machine Learning · Computer Science 2025-10-01 James Panayis , Matt Field , Vignesh Gopakumar , Andrew Lahiff , Kristian Zarebski , Aby Abraham , Jonathan L. Hodges

Accurate and predictive scale-resolving simulations of laser-ignited rocket engines are highly time-consuming because the problem includes turbulent fuel-oxidizer mixing dynamics, laser-induced energy deposition, and high-speed flame…

Machine Learning · Computer Science 2026-03-10 Tony Zahtila , Ettore Saetta , Murray Cutforth , Davy Brouzet , Diego Rossinelli , Gianluca Iaccarino

The integration of machine learning (ML) into the physical sciences is reshaping computational paradigms, offering the potential to accelerate demanding simulations such as computational fluid dynamics (CFD). Yet, persistent challenges in…

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

To realize efficient computational fluid dynamics (CFD) prediction of two-phase flow, a multi-scale framework was proposed in this paper by applying a physics-guided data-driven approach. Instrumental to this framework, Feature Similarity…

Computational Physics · Physics 2019-10-18 Han Bao , Jinyong Feng , Nam Dinh , Hongbin Zhang

Bayesian inverse design provides a principled framework for inferring aerodynamic geometries from sparse flow observations while quantifying uncertainty. However, its practical use in computational fluid dynamics (CFD) is severely limited…

Fluid Dynamics · Physics 2026-05-26 Bipin Tiwari , Omer San

Power Flow (PF) calculation based on machine learning (ML) techniques offer significant computational advantages over traditional numerical methods but often struggle to maintain full physical consistency. This paper introduces a…

Machine Learning · Computer Science 2025-12-01 Panteleimon Dogoulis , Mohammad Iman Alizadeh , Sylvain Kubler , Maxime Cordy

In response to recent FIA regulations reducing Formula 1 team wind tunnel hours (from 320 hours for last-place teams to 200 hours for championship leaders) and strict budget caps of 135 million USD per year, more efficient aerodynamic…

Computational Engineering, Finance, and Science · Computer Science 2025-09-03 Naval Shah

This paper develops a surrogate model refinement approach for the simulation of dynamical systems and the solution of optimization problems governed by dynamical systems in which surrogates replace expensive-to-compute state- and…

Optimization and Control · Mathematics 2025-09-08 Jonathan R. Cangelosi , Matthias Heinkenschloss

Modeling plays a critical role in additive manufacturing (AM), enabling a deeper understanding of underlying processes. Parametric solutions for such models are of great importance, enabling the optimization of production processes and…

Computational Engineering, Finance, and Science · Computer Science 2025-02-05 Hesameddin Safari , Henning Wessels

Accurate prediction of many-body dispersion (MBD) interactions is essential for understanding the van der Waals forces that govern the behavior of many complex molecular systems. However, the high computational cost of MBD calculations…

Machine Learning · Computer Science 2026-04-01 Zhaoxiang Shen , Raúl I. Sosa , Jakub Lengiewicz , Alexandre Tkatchenko , Stéphane P. A. Bordas

This paper presents a new open-source high-fidelity dataset for Machine Learning (ML) containing 355 geometric variants of the Windsor body, to help the development and testing of ML surrogate models for external automotive aerodynamics.…

Recent progress in artificial intelligence (AI) and high-performance computing (HPC) have brought potentially game-changing opportunities in accelerating reactive flow simulations. In this study, we introduce an open-source computational…

Computational Engineering, Finance, and Science · Computer Science 2023-12-22 Runze Mao , Yingrui Wang , Min Zhang , Han Li , Jiayang Xu , Xinyu Dong , Yan Zhang , Zhi X. Chen

Computational fluid dynamics (CFD) simulations are broadly applied in engineering and physics. A standard description of fluid dynamics requires solving the Navier-Stokes (N-S) equations in different flow regimes. However, applications of…

Computational Engineering, Finance, and Science · Computer Science 2021-12-14 Shen Wang , Mehdi Nikfar , Joshua C. Agar , Yaling Liu

An evolutionary multi-objective aerodynamic design optimization method using the computational fluid dynamics (CFD) simulations incorporating deep neural network (DNN) to reduce the required computational time is proposed. In this approach,…

Fluid Dynamics · Physics 2023-05-01 Yukito Tsunoda , Akira Oyama

Monte Carlo simulation is often used for the reliability assessment of power systems, but it converges slowly when the system is complex. Multilevel Monte Carlo (MLMC) can be applied to speed up computation without compromises on model…

Computation · Statistics 2022-07-12 Ensieh Sharifnia , Simon Tindemans