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Although machine-learning potentials have recently had substantial impact on molecular simulations, the construction of a robust training set can still become a limiting factor, especially due to the requirement of a reference ab initio…

Chemical Physics · Physics 2023-03-29 Krystof Brezina , Hubert Beck , Ondrej Marsalek

Many applications, especially in physics and other sciences, call for easily interpretable and robust machine learning techniques. We propose a fully gradient-based technique for training radial basis function networks with an efficient and…

Machine Learning · Computer Science 2022-09-30 Jussi Määttä , Viacheslav Bazaliy , Jyri Kimari , Flyura Djurabekova , Kai Nordlund , Teemu Roos

Different kinds of models are used to study various natural and technical phenomena. Usually, the researcher is limited to using a certain kind of model approach, not using others (or even not realizing the existence of other model…

Other Computer Science · Computer Science 2021-02-17 Anna V. Korolkova , Dmitry S. Kulyabov , Michal Hnatič

Constructing first principles models is a challenging task for nonlinear and complex systems such as a wastewater treatment unit. In recent years, data-driven models are widely used to overcome the complexity. However, they often suffer…

Machine Learning · Computer Science 2024-01-23 Ece S. Koksal , Erdal Aydin

Artificial neural networks are trained by a standard backpropagation learning algorithm with regularization to model and predict the systematics of -decay of heavy and superheavy nuclei. This approach to regression is implemented in two…

Nuclear Theory · Physics 2019-10-29 Paulo S. A. Freitas , John W. Clark

Accurate and efficient fluid flow models are essential for applications relating to many physical phenomena including geophysical, aerodynamic, and biological systems. While these flows may exhibit rich and multiscale dynamics, in many…

Fluid Dynamics · Physics 2024-08-27 Benjamin D. Shaffer , Jeremy R. Vorenberg , M. Ani Hsieh

Reinforcement Learning (RL) has recently received significant attention from the process systems engineering and control communities. Recent works have investigated the application of RL to identify optimal scheduling decision in the…

Systems and Control · Electrical Eng. & Systems 2022-03-11 Max Mowbray , Dongda Zhang , Ehecatl Antonio Del Rio Chanona

Real-time traffic flow prediction can not only provide travelers with reliable traffic information so that it can save people's time, but also assist the traffic management agency to manage traffic system. It can greatly improve the…

Machine Learning · Statistics 2018-08-17 Zeren Tan , Ruimin Li

This contribution describes the implementation of a data--driven shape optimization pipeline in a naval architecture application. We adopt reduced order models (ROMs) in order to improve the efficiency of the overall optimization, keeping a…

Numerical Analysis · Mathematics 2024-01-22 Nicola Demo , Giulio Ortali , Gianluca Gustin , Gianluigi Rozza , Gianpiero Lavini

Quantum computing is an advancing area of research in which computer hardware and algorithms are developed to take advantage of quantum mechanical phenomena. In recent studies, quantum algorithms have shown promise in solving linear systems…

Computational Physics · Physics 2023-06-16 Katherine Asztalos , René Steijl , Romit Maulik

While magnetic micro-robots have demonstrated significant potential across various applications, including drug delivery and microsurgery, the open issue of precise navigation and control in complex fluid environments is crucial for in vivo…

Robotics · Computer Science 2025-03-17 Yongyi Jia , Shu Miao , Jiayu Wu , Ming Yang , Chengzhi Hu , Xiang Li

Workflows provide an expressive programming model for fine-grained control of large-scale applications in distributed computing environments. Accurate estimates of complex workflow execution metrics on large-scale machines have several key…

Distributed, Parallel, and Cluster Computing · Computer Science 2018-04-18 Alok Singh , Mai Nguyen , Shweta Purawat , Daniel Crawl , Ilkay Altintas

Fluid-structure interactions are central to many bio-molecular processes, and they impose a great challenge for computational and modeling methods. In this paper, we consider the immersed boundary method (IBM) for biofluid systems, and to…

Numerical Analysis · Mathematics 2021-10-13 Yushuang Luo , Xiantao Li , Wenrui Hao

In the era of smart manufacturing and Industry 4.0, the refining industry is evolving towards large-scale integration and flexible production systems. In response to these new demands, this paper presents a novel optimization framework for…

Systems and Control · Electrical Eng. & Systems 2025-04-14 Zhouchang Li , Runze Lin , Hongye Su , Lei Xie

This paper proposes a supervised machine learning framework for the non-intrusive model order reduction of unsteady fluid flows to provide accurate predictions of non-stationary state variables when the control parameter values vary. Our…

Fluid Dynamics · Physics 2019-06-26 Omer San , Romit Maulik , Mansoor Ahmed

Chemical kinetic models are an essential component in the development and optimisation of combustion devices through their coupling to multi-dimensional simulations such as computational fluid dynamics (CFD). Low-dimensional kinetic models…

Chemical Physics · Physics 2023-06-21 Mark Kelly , Mark Fortune , Gilles Bourque , Stephen Dooley

We propose a method to construct a reduced order model with machine learning for unsteady flows. The present machine-learned reduced order model (ML-ROM) is constructed by combining a convolutional neural network autoencoder (CNN-AE) and a…

Fluid Dynamics · Physics 2020-10-26 Kazuto Hasegawa , Kai Fukami , Takaaki Murata , Koji Fukagata

The simulation of fluid flows is computationally expensive due to the complexity of its governing partial differential equations. Machine learning models offer a potential surrogate, enabling learning from simulations and significantly…

Computational Engineering, Finance, and Science · Computer Science 2026-05-11 Mahdi Naderibeni , Liang Wu , David M. J. Tax

We introduce a novel particle-based algorithm for end-to-end training of latent diffusion models. We reformulate the training task as minimizing a free energy functional and obtain a gradient flow that does so. By approximating the latter…

Machine Learning · Statistics 2026-03-31 Tim Y. J. Wang , Juan Kuntz , O. Deniz Akyildiz

Developing of an effective flow control algorithm to avoid congestion is a hot topic in computer network society. This document gives a mathematical model for general network at the beginning, and then discrete control theory is proposed as…

Networking and Internet Architecture · Computer Science 2021-07-05 G. Millán
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