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Machine learning (ML) has emerged as a pervasive tool in science, engineering, and beyond. Its success has also led to several synergies with molecular dynamics (MD) simulations, which we use to identify and characterize the major…

Biomolecules · Quantitative Biology 2022-05-09 Christopher Kolloff , Simon Olsson

Process optimization in chemical engineering may be hindered by the limited availability of reliable thermodynamic data for fluid mixtures. Remarkable progress is being made in predicting thermodynamic mixture properties by machine learning…

Computational Engineering, Finance, and Science · Computer Science 2025-10-14 Martin Bubel , Tobias Seidel , Michael Bortz

In recent years, deep reinforcement learning has emerged as a technique to solve closed-loop flow control problems. Employing simulation-based environments in reinforcement learning enables a priori end-to-end optimization of the control…

Fluid Dynamics · Physics 2024-04-11 Andre Weiner , Janis Geise

In recent years, the paradigms of data-driven science have become essential components of physical sciences, particularly in geophysical disciplines such as climatology. The field of hydrology is one of these disciplines where machine…

Atmospheric and Oceanic Physics · Physics 2020-06-24 Martin Gauch , Jimmy Lin

In the past couple of years, the interest of the fluid mechanics community for deep reinforcement learning (DRL) techniques has increased at fast pace, leading to a growing bibliography on the topic. While the capabilities of DRL to solve…

Fluid Dynamics · Physics 2022-11-30 Jonathan Viquerat , Philippe Meliga , Elie Hachem

Machine learning encompasses a broad range of algorithms and modeling tools used for a vast array of data processing tasks, which has entered most scientific disciplines in recent years. We review in a selective way the recent research on…

Machine learning is finding increasingly broad application in the physical sciences. This most often involves building a model relationship between a dependent, measurable output and an associated set of controllable, but complicated,…

Computational Physics · Physics 2018-08-29 Brian K. Spears

The growth of machine learning as a field has been accelerating with increasing interest and publications across fields, including statistics, but predominantly in computer science. How can we parse this vast literature for developments…

Statistics Theory · Mathematics 2021-10-26 Mark J. van der Laan , Sherri Rose

Combining machine learning (ML) with computational fluid dynamics (CFD) opens many possibilities for improving simulations of technical and natural systems. However, CFD+ML algorithms require exchange of data, synchronization, and…

Machine Learning · Computer Science 2024-06-25 Tomislav Maric , Mohammed Elwardi Fadeli , Alessandro Rigazzi , Andrew Shao , Andre Weiner

Over the past decade, deep learning models have exhibited considerable advancements, reaching or even exceeding human-level performance in a range of visual perception tasks. This remarkable progress has sparked interest in applying deep…

Computer Vision and Pattern Recognition · Computer Science 2023-08-29 Yulin Wang , Yizeng Han , Chaofei Wang , Shiji Song , Qi Tian , Gao Huang

Deep learning is transforming many areas in science, and it has great potential in modeling molecular systems. However, unlike the mature deployment of deep learning in computer vision and natural language processing, its development in…

Computational Physics · Physics 2021-03-19 Jun Zhang , Yao-Kun Lei , Zhen Zhang , Junhan Chang , Maodong Li , Xu Han , Lijiang Yang , Yi Isaac Yang , Yi Qin Gao

Nowadays, Computational Fluid Dynamics (CFD) is a fundamental tool for industrial design. However, the computational cost of doing such simulations is expensive and can be detrimental for real-world use cases where many simulations are…

Fluid Dynamics · Physics 2022-12-02 Eduardo Vital Brasil

Recent developments in Machine Learning approaches for modelling physical systems have begun to mirror the past development of numerical methods in the computational sciences. In this survey, we begin by providing an example of this with…

Machine Learning · Computer Science 2023-04-04 Artur P. Toshev , Ludger Paehler , Andrea Panizza , Nikolaus A. Adams

High-fidelity modeling of turbulent flows is one of the major challenges in computational physics, with diverse applications in engineering, earth sciences and astrophysics, among many others. The rising popularity of high-fidelity…

Fluid Dynamics · Physics 2019-03-06 Arvind Mohan , Don Daniel , Michael Chertkov , Daniel Livescu

We study the applicability of a Deep Neural Network (DNN) approach to simulate one-dimensional non-relativistic fluid dynamics. Numerical fluid dynamical calculations are used to generate training data-sets corresponding to a broad range of…

Computational Physics · Physics 2021-06-08 Kirill Taradiy , Kai Zhou , Jan Steinheimer , Roman V. Poberezhnyuk , Volodymyr Vovchenko , Horst Stoecker

The use of computer simulations to study the properties of aqueous systems is, today more than ever, an active area of research. In this context, during the last decade there has been a tremendous growth in the use of data-driven approaches…

Prediction of dynamic environmental variables in unmonitored sites remains a long-standing challenge for water resources science. The majority of the world's freshwater resources have inadequate monitoring of critical environmental…

Machine Learning · Computer Science 2025-01-29 Jared D. Willard , Charuleka Varadharajan , Xiaowei Jia , Vipin Kumar

Numerical simulation of fluids plays an essential role in modeling many physical phenomena, which enables technological advancements, contributes to sustainable practices, and expands our understanding of various natural and engineered…

This paper outlines the benefits of computational steering for high performance computing applications. Lattice-Boltzmann mesoscale fluid simulations of binary and ternary amphiphilic fluids in two and three dimensions are used to…

Computational Physics · Physics 2016-09-08 J. Chin , J. Harting , S. Jha , P. V. Coveney , A. R. Porter , S. M. Pickles

Machine learning is gaining growing momentum in various recent models for the dynamic analysis of information flows in data communications networks. These preliminary models often rely on off-the-shelf learning models to predict from…

Machine Learning · Computer Science 2023-04-04 Xiangle Cheng , James He , Shihan Xiao , Yingxue Zhang , Zhitang Chen , Pascal Poupart , Fenglin Li
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