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Molecular dynamics simulations use statistical mechanics at the atomistic scale to enable both the elucidation of fundamental mechanisms and the engineering of matter for desired tasks. The behavior of molecular systems at the microscale is…

Computational Physics · Physics 2020-12-25 Wujie Wang , Simon Axelrod , Rafael Gómez-Bombarelli

Experimental diagnostics, analysis tools and simulations represent particle distributions in various forms and coordinates. Algorithms to manage these data are needed on platforms like the ITER Integrated Modelling & Analysis Suite (IMAS),…

Computational experiments have become essential for scientific discovery, allowing researchers to test hypotheses, analyze complex datasets, and validate findings. However, as computational experiments grow in scale and complexity, ensuring…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-04-03 Eleni Adamidi , Panayiotis Deligiannis , Nikos Foutris , Thanasis Vergoulis

We propose a methodology to infer collision operators from phase space data of plasma dynamics. Our approach combines a differentiable kinetic simulator, whose core component in this work is a differentiable Fokker-Planck solver, with a…

Plasma Physics · Physics 2026-01-19 Diogo D. Carvalho , Pablo J. Bilbao , Warren B. Mori , Luis O. Silva , E. Paulo Alves

NoCs have become a widespread paradigm in the system-on-chip design world, not only for multi-purpose SoCs, but also for application-specific ICs. The common approach in the NoC design world is to separate the design of the interconnection…

Hardware Architecture · Computer Science 2013-06-03 Carlo Condo , Amer Baghdadi , Guido Masera

In mesh-based numerical simulations, sweep is an important computation pattern. During sweeping a mesh, computations on cells are strictly ordered by data dependencies in given directions. Due to such a serial order, parallelizing sweep is…

Distributed, Parallel, and Cluster Computing · Computer Science 2018-03-28 Jie Yan , Zhang Yang , Aiqing Zhang , Zeyao Mo

GROMACS is a widely used package for biomolecular simulation, and over the last two decades it has evolved from small-scale efficiency to advanced heterogeneous acceleration and multi-level parallelism targeting some of the largest…

Computational Engineering, Finance, and Science · Computer Science 2015-06-03 Páll Szilárd , Mark James Abraham , Carsten Kutzner , Berk Hess , Erik Lindahl

Design, architecture and deployment details of a decision support system engineered to minimize operating costs of compressor stations in a gas network are presented. The system employs standard simulation software for pipelines, combined…

Systems and Control · Computer Science 2013-11-15 Mariusz Kamola , Sebastian Plamowski

Simulating physical systems is a core component of scientific computing, encompassing a wide range of physical domains and applications. Recently, there has been a surge in data-driven methods to complement traditional numerical simulations…

Machine Learning · Computer Science 2021-08-19 Karl Otness , Arvi Gjoka , Joan Bruna , Daniele Panozzo , Benjamin Peherstorfer , Teseo Schneider , Denis Zorin

Simulation Optimization (SO) refers to the optimization of an objective function subject to constraints, both of which can be evaluated through a stochastic simulation. To address specific features of a particular simulation---discrete or…

Data Structures and Algorithms · Computer Science 2017-06-28 Satyajith Amaran , Nikolaos V. Sahinidis , Bikram Sharda , Scott J. Bury

When designing systems that are complex, dynamic and stochastic in nature, simulation is generally recognised as one of the best design support technologies, and a valuable aid in the strategic and tactical decision making process. A…

Neural and Evolutionary Computing · Computer Science 2013-05-30 Peer-Olaf Siebers , Uwe Aickelin

Steering a complex system towards a desired outcome is a challenging task. The lack of clarity on the system's exact architecture and the often scarce scientific data upon which to base the operationalisation of the dynamic rules that…

Systems and Control · Computer Science 2016-08-03 Sotiris Moschoyiannis , Nicholas Elia , Alexandra S. Penn , David J. B. Lloyd , Chris Knight

VPIC is a general purpose Particle-in-Cell simulation code for modeling plasma phenomena such as magnetic reconnection, fusion, solar weather, and laser-plasma interaction in three dimensions using large numbers of particles. VPIC's…

Distributed, Parallel, and Cluster Computing · Computer Science 2021-06-16 Robert Bird , Nigel Tan , Scott V. Luedtke , Stephen Lien Harrell , Michela Taufer , Brian Albright

Emerging technologies like hypersonic aircraft, space exploration vehicles, and batteries avail fluid circulation in embedded microvasculatures for efficient thermal regulation. Modeling is vital during these engineered systems' design and…

Numerical Analysis · Mathematics 2023-05-16 N. V. Jagtap , M. K. Mudunuru , K. B. Nakshatrala

The use of Air traffic management (ATM) simulators for planing and operations can be challenging due to their modelling complexity. This paper presents XALM (eXplainable Active Learning Metamodel), a three-step framework integrating active…

A software for managing simulation jobs and results, named "OACIS", is presented. It controls a large number of simulation jobs executed in various remote servers, keeps these results in an organized way, and manages the analyses on these…

Computational Physics · Physics 2014-09-23 Yohsuke Murase , Takeshi Uchitane , Nobuyasu Ito

This paper investigates non-intrusive Scientific Machine Learning (SciML) Reduced-Order Models (ROMs) for plasma turbulence simulations. In particular, we focus on Operator Inference (OpInf) to build low-cost physics-based ROMs from data…

Computational Physics · Physics 2024-11-20 Constantin Gahr , Ionut-Gabriel Farcas , Frank Jenko

Contemporary quantum computing platforms remain, in essence, programmable physical systems whose control is typically mediated through unitary gate abstractions. While such abstractions provide a uniform interface, they obscure important…

In this paper I review the motivation and current status of modeling of plasmas exposed to strong radiation fields, as it applies to the study of cosmic X-ray sources. This includes some of the astrophysical issues which can be addressed,…

High Energy Astrophysical Phenomena · Physics 2015-05-20 T. R. Kallman

Long-term non-prehensile planar manipulation is a challenging task for robot planning and feedback control. It is characterized by underactuation, hybrid control, and contact uncertainty. One main difficulty is to determine both the…

Robotics · Computer Science 2023-04-12 Teng Xue , Hakan Girgin , Teguh Santoso Lembono , Sylvain Calinon