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Equivariant graph neural networks force fields (EGraFFs) have shown great promise in modelling complex interactions in atomic systems by exploiting the graphs' inherent symmetries. Recent works have led to a surge in the development of…

Graph neural networks (GNNs) emerge as a powerful approach to process non-euclidean data structures and have been proved powerful in various application domains such as social networks and e-commerce. While such graph data maintained in…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-04-06 Shengwen Liang , Ying Wang , Cheng Liu , Lei He , Huawei Li , Xiaowei Li

The vision of super computer at every desk can be realized by powerful and highly parallel CPUs or GPUs or APUs. Graphics processors once specialized for the graphics applications only, are now used for the highly computational intensive…

Distributed, Parallel, and Cluster Computing · Computer Science 2012-04-16 Chittampally Vasanth Raja , Srinivas Balasubramanian , Prakash S Raghavendra

In this paper, we describe the algorithms we implemented in FDPS to make efficient use of accelerator hardware such as GPGPUs. We have developed FDPS to make it possible for many researchers to develop their own high-performance parallel…

Instrumentation and Methods for Astrophysics · Physics 2020-02-12 Masaki Iwasawa , Daisuke Namekata , Keigo Nitadori , Kentaro Nomura , Long Wang , Miyuki Tsubouchi , Junichiro Makino

The convex hull is a fundamental geometrical structure for many applications where groups of points must be enclosed or represented by a convex polygon. Although efficient sequential convex hull algorithms exist, and are constantly being…

Distributed, Parallel, and Cluster Computing · Computer Science 2022-09-27 Alan Keith , Héctor Ferrada , Cristóbal A. Navarro

This paper presents a methodology for simultaneous heterogeneous computing, named ENEAC, where a quad core ARM Cortex-A53 CPU works in tandem with a preprogrammed on-board FPGA accelerator. A heterogeneous scheduler distributes the tasks…

Distributed, Parallel, and Cluster Computing · Computer Science 2021-11-16 Kris Nikov , Mohammad Hosseinabady , Rafael Asenjo , Andrés Rodríguezz , Angeles Navarro , Jose Nunez-Yanez

With the motivation to improve experimental gains and precision, established astroparticle experiments are currently undergoing massive upgrades. In addition, several new experiments are being built or planned. With the resulting gain in…

Instrumentation and Methods for Astrophysics · Physics 2024-05-08 Dominik Baack

This paper documents the experience improving the performance of a data processing workflow for analysis of the Human Connectome Project's HCP900 data set. It describes how network and compute bottlenecks were discovered and resolved during…

Distributed, Parallel, and Cluster Computing · Computer Science 2019-09-10 John-Paul Robinson , Thomas Anthony , Ravi Tripathi , Sara A. Sims , Kristina M. Visscher , Purushotham V. Bangalore

A general approach to a fast simulation of electromagnetic showers using parameterizations of the longitudinal and radial profiles in homogeneous and sampling calorimeters is described. The dependence of the shower development on the…

High Energy Physics - Experiment · Physics 2007-05-23 G. Grindhammer , S. Peters

Characterizing conformational transitions in physical systems remains a fundamental challenge, as traditional sampling methods struggle with the high-dimensional nature of molecular systems and high-energy barriers between stable states.…

Chemical Physics · Physics 2025-09-22 Magnus Petersen , Gemma Roig , Roberto Covino

We propose a GPU-accelerated distributed optimization algorithm for controlling multi-phase optimal power flow in active distribution systems with dynamically changing topologies. To handle varying network configurations and enable…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-01-15 Minseok Ryu , Geunyeong Byeon , Kibaek Kim

Calorimeter shower simulations are often the bottleneck in simulation time for particle physics detectors. A lot of effort is currently spent on optimizing generative architectures for specific detector geometries, which generalize poorly.…

Instrumentation and Detectors · Physics 2022-12-19 Junze Liu , Aishik Ghosh , Dylan Smith , Pierre Baldi , Daniel Whiteson

Celeritas is a GPU-optimized MC particle transport code designed to meet the growing computational demands of next-generation HEP experiments. It provides efficient simulation of EM physics processes in complex geometries with magnetic…

The edge computing paradigm has emerged to handle cloud computing issues such as scalability, security and low response time among others. This new computing trend heavily relies on ubiquitous embedded systems on the edge. Performance and…

Distributed, Parallel, and Cluster Computing · Computer Science 2019-01-28 Mohammad Hosseinabady , Mohd Amiruddin Bin Zainol , Jose Nunez-Yanez

Energy efficiency of hardware accelerators of deep neural networks (DNN) can be improved by introducing approximate arithmetic circuits. In order to quantify the error introduced by using these circuits and avoid the expensive hardware…

Distributed, Parallel, and Cluster Computing · Computer Science 2020-07-03 Filip Vaverka , Vojtech Mrazek , Zdenek Vasicek , Lukas Sekanina

Neural simulators promise efficient surrogates for physics simulation, but scaling them is bottlenecked by the prohibitive cost of generating high-fidelity training data. Pre-training on abundant off-the-shelf geometries offers a natural…

Machine Learning · Computer Science 2026-05-21 Haixu Wu , Minghao Guo , Zongyi Li , Zhiyang Dou , Mingsheng Long , Kaiming He , Wojciech Matusik

This paper presents a joint system modeling approach for fault simulation of all-electric auxiliary power unit (APU), integrating starter/generator turn-to-turn short circuit (TTSC) faults with gas generator gas-path faults.To address…

Systems and Control · Electrical Eng. & Systems 2025-06-13 Haotian Mao , Yingqing Guo

Computational fluid dynamics and fluid-structure interaction simulations involving moving and deforming bodies is extremely hard. In this work, we present a graphical processing unit (GPU) optimized implementation of the sharp-interface…

Computational Physics · Physics 2026-05-07 Sushrut Kumar , Joshua Romero , Jung-Hee Seo , Massimiliano Fatica , Rajat Mittal

The modern trend in High-Performance Computing (HPC) involves the use of accelerators such as Graphics Processing Units (GPUs) alongside Central Processing Units (CPUs) to speed up numerical operations in various applications. Leading…

Mathematical Software · Computer Science 2025-07-25 Giulio Malenza , Giovanni Stabile , Filippo Spiga , Robert Birke , Marco Aldinucci

Graph Neural Networks (GNNs) have been widely adopted due to their strong performance. However, GNN training often relies on expensive, high-performance computing platforms, limiting accessibility for many tasks. Profiling of representative…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-11-12 Tong Qiao , Ao Zhou , Yingjie Qi , Yiou Wang , Han Wan , Jianlei Yang , Chunming Hu
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