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Many existing scientific workflows require High Performance Computing environments to produce results in a timely manner. These workflows have several software library components and use different environments, making the deployment and…
Provenance has been thought of a mechanism to verify a workflow and to provide workflow reproducibility. This provenance of scientific workflows has been effectively carried out in Grid based scientific workflow systems. However, recent…
As software has become an integral part of scientific workflows, reproducible research practices must take it into account. In what way? Archiving source code is a necessary but insufficient condition. The ability to redeploy software…
Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts 1) archival and dissemination services for raw and curated data,…
Open-source scientific software is a major driver of scientific progress, yet its development and reuse remain difficult in collaborative settings. Researchers repeatedly face four recurring challenges: discovering and reproducing existing…
In the field of computational science and engineering, workflows often entail the application of various software, for instance, for simulation or pre- and postprocessing. Typically, these components have to be combined in arbitrarily…
Critical goals of scientific computing are to increase scientific rigor, reproducibility, and transparency while keeping up with ever-increasing computational demands. This work presents an integrated framework well-suited for data…
With the growing use of embedded systems in various industries, the need for automated platforms for the development and deployment of customized Linux-based operating systems has become more important. This research was conducted with the…
Scientific workflow has become essential in software engineering because it provides a structured approach to designing, executing, and analyzing scientific experiments. Software developers and researchers have developed hundreds of…
Recent reproducibility case studies have raised concerns showing that much of the deposited research has not been reproducible. One of their conclusions was that the way data repositories store research data and code cannot fully facilitate…
Advances in robotic automation, high-performance computing (HPC), and artificial intelligence (AI) encourage us to conceive of science factories: large, general-purpose computation- and AI-enabled self-driving laboratories (SDLs) with the…
This white paper, developed through close collaboration between IBM Research and UIUC researchers within the IIDAI Institute, envisions transforming hybrid cloud systems to meet the growing complexity of AI workloads through innovative,…
In the era of data-driven science, conducting computational experiments that involve analysing large datasets using heterogeneous computational clusters, is part of the everyday routine for many scientists. Moreover, to ensure the…
Over the last two decades, the field of computational science has seen a dramatic shift towards incorporating high-throughput computation and big-data analysis as fundamental pillars of the scientific discovery process. This has…
Laboratory research is a complex, collaborative process that involves several stages, including hypothesis formulation, experimental design, data generation and analysis, and manuscript writing. Although reproducibility and data sharing are…
This paper introduces the idea of mining container image repositories for configuration and other deployment information of software systems. Unlike traditional software repositories (e.g., source code repositories and app stores), image…
Although a standard in natural science, reproducibility has been only episodically applied in experimental computer science. Scientific papers often present a large number of tables, plots and pictures that summarize the obtained results,…
This document explores the advantages of integrating open source software and practices in managing a scientific lab, emphasizing reproducibility and the avoidance of pitfalls. It details practical applications from website management using…
Scientific processes rely on software as an important tool for data acquisition, analysis, and discovery. Over the years sustainable software development practices have made progress in being considered as an integral component of research.…
High-performance computing (HPC) systems and cloud data centers are converging, and containers are becoming the default method of portable software deployment. Yet, while containers simplify software management, they face significant…