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Modern algorithms for de novo prediction of protein structures typically output multiple full-length models (decoys) rather than a single solution. Subsequent clustering of such decoys is used both to gauge the success of the modelling and…

Biomolecules · Quantitative Biology 2017-12-12 Dmytro Guzenko , Sergei V. Strelkov

Genetic algorithms are a class of heuristic search techniques that apply basic evolutionary operators in a computational setting. We have designed a fully parallel and distributed hardware/software implementation of the generalized…

Astrophysics · Physics 2009-11-07 T. S. Metcalfe , P. Charbonneau

We present a fast general-purpose algorithm for high-throughput clustering of data "with a two dimensional organization". The algorithm is designed to be implemented with FPGAs or custom electronics. The key feature is a processing time…

Instrumentation and Detectors · Physics 2015-05-14 A. Annovi , M. Beretta

Complex workflows play a critical role in accelerating scientific discovery. In many scientific domains, efficient workflow management can lead to faster scientific output and broader user groups. Workflows that can leverage resources…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-10-15 Daniel Medeiros , Gabin Schieffer , Jacob Wahlgren , Ivy Peng

As deep learning continues to advance and is applied to increasingly complex scenarios, the demand for concurrent deployment of multiple neural network models has arisen. This demand, commonly referred to as multi-tenant computing, is…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-04-25 Yongbo Yu , Fuxun Yu , Mingjia Zhang , Di Wang , Tolga Soyata , Chenchen Liu , Xiang Chen

In cryo-electron microscopy (EM), molecular structures are determined from large numbers of projection images of individual particles. To harness the full power of this single-molecule information, we use the Bayesian inference of EM…

Biomolecules · Quantitative Biology 2018-01-17 Pilar Cossio , David Rohr , Fabio Baruffa , Markus Rampp , Volker Lindenstruth , Gerhard Hummer

We present a GPU-accelerated cosmological simulation code, PhotoNs-GPU, based on algorithm of Particle Mesh Fast Multipole Method (PM-FMM), and focus on the GPU utilization and optimization. A proper interpolated method for truncated…

Instrumentation and Methods for Astrophysics · Physics 2021-12-28 Qiao Wang , Chen Meng

This study concerns with the diagnosis of aerospace structure defects by applying a HPC parallel implementation of a novel learning algorithm, named U-BRAIN. The Soft Computing approach allows advanced multi-parameter data processing in…

Artificial Intelligence · Computer Science 2016-10-19 Gianni D'Angelo , Salvatore Rampone

The introduction of accelerator devices such as graphics processing units (GPUs) has had profound impact on molecular dynamics simulations and has enabled order-of-magnitude performance advances using commodity hardware. To fully reap these…

Computational Physics · Physics 2020-10-28 Szilárd Páll , Artem Zhmurov , Paul Bauer , Mark Abraham , Magnus Lundborg , Alan Gray , Berk Hess , Erik Lindahl

We present a framework to interactively volume-render three-dimensional data cubes using distributed ray-casting and volume bricking over a cluster of workstations powered by one or more graphics processing units (GPUs) and a multi-core…

Instrumentation and Methods for Astrophysics · Physics 2015-06-05 A. H. Hassan , C. J. Fluke , D. G. Barnes

Data mining and knowledge discovery are two important growing research fields in the last two decades due to the abundance of data collected from various sources. The exponentially growing volumes of generated data urge the development of…

Computer Science and Game Theory · Computer Science 2020-07-13 Dalila Kessira , Mohand-Tahar Kechadi

Population annealing is a promising recent approach for Monte Carlo simulations in statistical physics, in particular for the simulation of systems with complex free-energy landscapes. It is a hybrid method, combining importance sampling…

Computational Physics · Physics 2017-09-14 Lev Yu. Barash , Martin Weigel , Michal Borovský , Wolfhard Janke , Lev N. Shchur

The complex regulatory dynamics of a biological network can be succinctly captured using discrete logic models. Given even sparse time-course data from the system of interest, previous work has shown that global optimization schemes are…

Molecular Networks · Quantitative Biology 2026-04-22 Joyce Reimer , Pranta Saha , Chris Chen , Neeraj Dhar , Brook Byrns , Steven Rayan , Gordon Broderick

To effectively handle clustering task for large-scale datasets, we propose a novel scalable skeleton clustering algorithm, namely GBSK, which leverages the granular-ball technique to capture the underlying structure of data. By…

Machine Learning · Computer Science 2025-09-30 Yewang Chen , Junfeng Li , Shuyin Xia , Qinghong Lai , Xinbo Gao , Guoyin Wang , Dongdong Cheng , Yi Liu , Yi Wang

In this work, we have explored the advantages and drawbacks of using GPUs instead of CPUs in the calculation of a standard 2-point correlation function algorithm, which is useful for the analysis of Large Scale Structure of galaxies. Taking…

Instrumentation and Methods for Astrophysics · Physics 2012-05-01 Rafael Ponce , Miguel Cardenas-Montes , Juan Jose Rodriguez-Vazquez , Eusebio Sanchez , Ignacio Sevilla

We provide a preliminary study on utilizing GPU (Graphics Processing Unit) to accelerate computation for three simulation optimization tasks with either first-order or second-order algorithms. Compared to the implementation using only CPU…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-04-19 Jinghai He , Haoyu Liu , Yuhang Wu , Zeyu Zheng , Tingyu Zhu

Stellar streams that emerge from globular clusters (GCs) are thin stellar structures spread along the orbits of progenitor clusters. Numerical modeling of these streams is essential for understanding their interaction with the host galaxy's…

Astrophysics of Galaxies · Physics 2025-01-14 Yingtian Chen , Monica Valluri , Oleg Y. Gnedin , Neil Ash

The paper presents the aspect of use of modern graphics accelerators supporting CUDA technology for high-performance computing in the field of linear algebra. Fully programmable graphic cards have been available for several years for both…

Distributed, Parallel, and Cluster Computing · Computer Science 2013-06-27 Lukasz Swierczewski

At high energy physics experiments, processing billions of records of structured numerical data from collider events to a few statistical summaries is a common task. The data processing is typically more complex than standard query…

Data Analysis, Statistics and Probability · Physics 2019-10-22 Joosep Pata , Maria Spiropulu

Parallel algorithms on CPU and GPU are implemented for the Unified Gas-Kinetic Scheme and their performances are investigated and compared by a two dimensional channel flow case. The parallel CPU algorithm has a one dimensional block…

Computational Physics · Physics 2018-11-02 Jizhou Liu , Fang Q. Hu , Xiaodong Li