Related papers: High-performance cloud computing for exhaustive pr…

The rise of AI and the economic dominance of cloud computing have created a new nexus of innovation for high performance computing (HPC), which has a long history of driving scientific discovery. In addition to performance needs, scientific…

Technological advances in the past decade, hardware and software alike, have made access to high-performance computing (HPC) easier than ever. We review these advances from a statistical computing perspective. Cloud computing makes access…

In a new effort to make our research transparent and reproducible by others, we developed a workflow to run and share computational studies on the public cloud Microsoft Azure. It uses Docker containers to create an image of the application…

Cloud computing has become the ubiquitous computing and storage paradigm. It is also attractive for scientists, because they do not have to care any more for their own IT infrastructure, but can outsource it to a Cloud Service Provider of…

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…

A range of computational biology software (GROMACS, AMBER, NAMD, LAMMPS, OpenMM, Psi4 and RELION) was benchmarked on a representative selection of HPC hardware, including AMD EPYC 7742 CPU nodes, NVIDIA V100 and AMD MI250X GPU nodes, and an…

Cloud computing recently developed into a viable alternative to on-premises systems for executing high-performance computing (HPC) applications. With the emergence of new vendors and hardware options, there is now a growing need to…

In drug discovery, molecular docking is the task in charge of estimating the position of a molecule when interacting with the docking site. This task is usually used to perform screening of a large library of molecules, in the early phase…

Cloud computing provides ubiquitous and on-demand access to vast reconfigurable resources that can meet any computational need. Many service models are available, but the Infrastructure as a Service (IaaS) model is particularly suited to…

We analyze a recently published dataset of 396 real-world cloud architectures deployed on AWS, from companies belonging to a wide range of industries. From this dataset, we identify those architectures that contain HPC or edge components…

We assess costs and efficiency of state-of-the-art high performance cloud computing compared to a traditional on-premises compute cluster. Our use case are atomistic simulations carried out with the GROMACS molecular dynamics (MD) toolkit…

Can cloud computing infrastructures provide HPC-competitive performance for scientific applications broadly? Despite prolific related literature, this question remains open. Answers are crucial for designing future systems and democratizing…

High-throughput structure-based screening of drug-like molecules has become a common tool in biomedical research. Recently, acceleration with graphics processing units (GPUs) has provided a large performance boost for molecular docking…

Virtual screening (VS) is a computationally intensive process crucial for drug discovery, often requiring significant resources to analyze large chemical libraries and predict ligand-protein interactions. This study evaluates the…

The advent of high performance computing (HPC) and graphics processing units (GPU), present an enormous computation resource for Large data transactions (big data) that require parallel processing for robust and prompt data analysis. While…

High-performance computing (HPC) is reshaping computational drug discovery by enabling large-scale, time-efficient molecular simulations. In this work, we explore HPC-driven pipelines for Alzheimer's disease drug discovery, focusing on…

This survey article reviews the challenges associated with deploying and optimizing big data applications and machine learning algorithms in cloud data centers and networks. The MapReduce programming model and its widely-used open-source…

Cloud computing for high performance computing resources is an emerging topic. This service is of interest to researchers who care about reproducible computing, for software packages with complex installations, and for companies or…

This paper evaluates HPC-style CPU performance and cost in virtualized cloud infrastructures using a subset of OpenMP workloads in the SPEC ACCEL suite. Four major cloud providers by market share AWS, Azure, Google Cloud Platform (GCP), and…

The rapid growth of AI, data-intensive science, and digital twin technologies has driven an unprecedented demand for high-performance computing (HPC) across the research ecosystem. While national laboratories and industrial hyperscalers…