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Modern computing systems are capable of exascale calculations, which are revolutionizing the development and application of high-fidelity numerical models in computational science and engineering. While these systems continue to grow in…

Optimization and Control · Mathematics 2024-10-11 Graham Harper , Denis Ridzal , Tim Wildey

This work explores an extension of machine learning-optimized piecewise polynomial approximation by incorporating energy optimization as an additional objective. Traditional closed-form solutions enable continuity and approximation targets…

Machine Learning · Computer Science 2025-08-08 Hannes Waclawek , Stefan Huber

Permutationally invariant polynomial (PIP) regression has been used to obtain machine-learned (ML) potential energy surfaces, including analytical gradients, for many molecules and chemical reactions. Recently, the approach has been…

Chemical Physics · Physics 2024-07-30 Paul L. Houston , Chen Qu , Apurba Nandi , Riccardo Conte , Qi Yu , Joel M. Bowman

A recent nature inspired optimization algorithm, Fish School Search (FSS) is applied to the finite element model (FEM) updating problem. This method is tested on a GARTEUR SM-AG19 aeroplane structure. The results of this algorithm are…

Computational Engineering, Finance, and Science · Computer Science 2013-08-13 I. Boulkabeit , L. Mthembu , T. Marwala , F. De Lima Neto

Many systems require optimisation over multiple objectives, where objectives are characteristics of the system such as energy consumed or increase in time to perform the work. Optimisation is performed by selecting the `best' set of input…

Performance · Computer Science 2019-10-08 Alexander J. M. Kell , Matthew Forshaw , A. Stephen McGough

We propose a novel numerical approach for the optimal design of wide-area heterogeneous electromagnetic metasurfaces beyond the conventionally used unit-cell approximation. The proposed method exploits the combination of Rigorous Coupled…

Applied Physics · Physics 2017-09-19 Krupali D. Donda , Ravi S. Hegde

Periodic fin structures are often employed to enhance heat transfer in compact cooling solutions and heat exchangers. Adjoint-based optimization methods are able to further increase the heat transfer by optimizing the fin geometry. However,…

Computational Engineering, Finance, and Science · Computer Science 2025-04-07 Maarten Blommaert , Arthur Vangeffelen , Mehmet Basaran , Geert Buckinx , Martine Baelmans

We present an approach to make molecular optimization more efficient. We infer a hypergraph replacement grammar from the ChEMBL database, count the frequencies of particular rules being used to expand particular nonterminals in other rules,…

Machine Learning · Statistics 2019-06-06 Egor Kraev , Mark Harley

Thin-film solar cells are predominately designed similar to a stacked structure. Optimizing the layer thicknesses in this stack structure is crucial to extract the best efficiency of the solar cell. The commonplace method used in…

Neural and Evolutionary Computing · Computer Science 2020-04-08 Premkumar Vincent , Gwenaelle Cunha Sergio , Jaewon Jang , In Man Kang , Jaehoon Park , Hyeok Kim , Minho Lee , Jin-Hyuk Bae

Particle-in-cell simulations are among the most essential tools for the modeling and optimization of laser-plasma accelerators, since they reproduce the physics from first principles. However, the high computational cost associated with…

This work presents a comprehensive performance analysis and optimization of a multiscale agent-based cellular simulation. The optimizations applied are guided by detailed performance analysis and include memory management, load balance, and…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-06-28 Marc Clascà , Marta Garcia-Gasulla , Arnau Montagud , Jose Carbonell Caballero , Alfonso Valencia

Chemical plant design and optimisation have proven challenging due to the complexity of these real-world systems. The resulting complexity translates into high computational costs for these systems' mathematical formulations and simulation…

Neural and Evolutionary Computing · Computer Science 2022-04-28 Liezl Stander , Matthew Woolway , Terence L. Van Zyl

In this work we demonstrate that significant gains in performance and data efficiency can be achieved in High Energy Physics (HEP) by moving beyond the standard paradigm of sequential optimization or reconstruction and analysis components.…

High Energy Physics - Experiment · Physics 2024-01-26 Matthias Vigl , Nicole Hartman , Lukas Heinrich

This paper proposes energy-efficient coordinated beamforming strategies for multi-cell multi-user multiple-input single-output system. We consider a practical power consumption model, where part of the consumed power depends on the base…

Information Theory · Computer Science 2017-10-03 Oskari Tervo , Antti Tölli , Markku Juntti , Le-Nam Tran

A novel design procedure for practical hierarchical distribution matchers (HiDMs) in probabilistically shaped constellation systems is presented. The proposed approach enables the determination of optimal parameters for any target…

Signal Processing · Electrical Eng. & Systems 2026-01-26 Pantea Nadimi Goki , Luca Potì

Optimizing power control in multi-cell cellular networks with deep learning enables such a non-convex problem to be implemented in real-time. When channels are time-varying, the deep neural networks (DNNs) need to be re-trained frequently,…

Machine Learning · Computer Science 2020-11-09 Jia Guo , Chenyang Yang

Heat-pipe microreactors (HPMRs) are compact and transportable nuclear power systems exhibiting inherent safety, well-suited for deployment in remote regions where access is limited and reliance on costly fossil fuels is prevalent. In prior…

Machine Learning · Computer Science 2026-01-29 Paul Seurin , Dean Price

In this work we explore surrogate models to optimize plasma enhanced atomic layer deposition (PEALD) in high aspect ratio features. In plasma-based processes such as PEALD and atomic layer etching, surface recombination can dominate the…

Materials Science · Physics 2025-06-12 Angel Yanguas-Gil , Jeffrey W. Elam

In recent years, the accuracy of gaze estimation techniques has gradually improved, but existing methods often rely on large datasets or large models to improve performance, which leads to high demands on computational resources. In terms…

Computer Vision and Pattern Recognition · Computer Science 2024-12-12 Zhang Cheng , Yanxia Wang , Guoyu Xia

Accurate performance prediction is essential for optimizing scientific applications on modern high-performance computing (HPC) architectures. Widely used performance models primarily focus on cache and memory bandwidth, which is suitable…

Distributed, Parallel, and Cluster Computing · Computer Science 2026-03-24 Xuanzhengbo Ren , Yuta Kawai , Tetsuya Hoshino , Hirofumi Tomita , Takahiro Katagiri , Daichi Mukunoki , Seiya Nishizawa