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Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for a machine learning revolution and have already been profoundly impacted by the…

Chemical Physics · Physics 2019-11-11 Frank Noé , Alexandre Tkatchenko , Klaus-Robert Müller , Cecilia Clementi

Simulations play a key role for inference in collider physics. We explore various approaches for enhancing the precision of simulations using machine learning, including interventions at the end of the simulation chain (reweighting), at the…

High Energy Physics - Phenomenology · Physics 2023-10-24 Benjamin Nachman , Ramon Winterhalder

Fast approximations of power flow results are beneficial in power system planning and live operation. In planning, millions of power flow calculations are necessary if multiple years, different control strategies or contingency policies are…

Machine Learning · Computer Science 2020-08-24 Florian Schaefer , Jan-Hendrik Menke , Martin Braun

As it stands, a robust mathematical framework to analyse and study various topics in deep learning is yet to come to the fore. Nonetheless, viewing deep learning as a dynamical system allows the use of established theories to investigate…

Machine Learning · Computer Science 2022-07-26 Nader Ganaba

A tandem deep neural network approach is presented for the inverse design of reactively loaded metasurfaces with prescribed far-field radiation characteristics. The proposed approach integrates a deep neural network (DNN) with a…

Applied Physics · Physics 2026-03-17 Malik Almunif , John Le , Anthony Grbic

Exascale computing holds great opportunities for molecular dynamics (MD) simulations. However, to take full advantage of the new possibilities, we must learn how to focus computational power on the discovery of complex molecular mechanisms,…

Chemical Physics · Physics 2019-01-16 Hendrik Jung , Roberto Covino , Gerhard Hummer

Learning shared structure across environments facilitates rapid learning and adaptive behavior in neural systems. This has been widely demonstrated and applied in machine learning to train models that are capable of generalizing to novel…

Machine Learning · Statistics 2025-04-09 Ayesha Vermani , Josue Nassar , Hyungju Jeon , Matthew Dowling , Il Memming Park

We revisit the problem of physics-informed regression, and propose a method that directly computes the state at the prediction point, simultaneously with the derivative and curvature information of the existing samples. We frame each…

Optimization and Control · Mathematics 2025-12-16 Lorenzo Sabug , Eric Kerrigan

Data assimilation (DA) has increasingly emerged as a critical tool for state estimation across a wide range of applications. It is significantly challenging when the governing equations of the underlying dynamics are unknown. To this end,…

Machine Learning · Computer Science 2026-01-13 Ziyi Wang , Lijian Jiang

Most existing neural network-based approaches for solving stochastic optimal control problems using the associated backward dynamic programming principle rely on the ability to simulate the underlying state variables. However, in some…

Machine Learning · Statistics 2024-01-30 Christian Yeo

Machine learning (ML) has become an attractive tool in information processing, however few ML algorithms have been successfully applied in the quantum domain. We show here how classical reinforcement learning (RL) could be used as a tool…

Quantum Physics · Physics 2020-06-02 Jelena Mackeprang , Durga Bhaktavatsala Rao Dasari , Jörg Wrachtrup

Reinforcement learning (RL) shows great potential for optimizing multi-vehicle cooperative driving strategies through the state-action-reward feedback loop, but it still faces challenges such as low sample efficiency. This paper proposes a…

Artificial Intelligence · Computer Science 2025-08-12 Ye Han , Lijun Zhang , Dejian Meng , Zhuang Zhang

Reinforcement learning (RL) methods have been shown to be capable of learning intelligent behavior in rich domains. However, this has largely been done in simulated domains without adequate focus on the process of building the simulator. In…

Machine Learning · Computer Science 2019-10-24 Aditya Modi , Nan Jiang , Ambuj Tewari , Satinder Singh

A convolutional encoder-decoder-based transformer model is proposed for autoregressively training on spatio-temporal data of turbulent flows. The prediction of future fluid flow fields is based on the previously predicted fluid flow field…

Fluid Dynamics · Physics 2023-03-31 Aakash Patil , Jonathan Viquerat , Elie Hachem

The integration of machine learning (ML) with traditional physics-based models is reshaping the landscape of weather and climate prediction. On their own, ML-based and physics-based approaches each have significant benefits - but also…

Deep neural networks have rightfully won the place of one of the most accurate analysis tools in high energy physics. In this paper we will cover several methods of improving the performance of a deep neural network in a classification task…

Data Analysis, Statistics and Probability · Physics 2021-09-20 Lev Dudko , Petr Volkov , Georgii Vorotnikov , Andrei Zaborenko

Scientific knowledge expands by observing the world, hypothesizing some theories about it, and testing them against collected data. When those theories take the form of statistical models, statistical analyses are involved in the process of…

Machine Learning · Statistics 2026-03-11 Arnaud Delaunoy

We develop a methodology that utilizes deep learning to simultaneously solve and estimate canonical continuous-time general equilibrium models in financial economics. We illustrate our method in two examples: (1) industrial dynamics of…

Computational Finance · Quantitative Finance 2023-05-18 Benjamin Fan , Edward Qiao , Anran Jiao , Zhouzhou Gu , Wenhao Li , Lu Lu

Physical motion models offer interpretable predictions for the motion of vehicles. However, some model parameters, such as those related to aero- and hydrodynamics, are expensive to measure and are often only roughly approximated reducing…

Machine Learning · Computer Science 2024-10-28 Alexandra Baier , Zeyd Boukhers , Steffen Staab

Solving flow through porous media is a crucial step in the topology optimisation of cold plates, a key component in modern thermal management. Traditional computational fluid dynamics (CFD) methods, while accurate, are often prohibitively…

Fluid Dynamics · Physics 2026-03-10 Jinhong Wang , Matei C. Ignuta-Ciuncanu , Ricardo F. Martinez-Botas , Teng Cao