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Digital computational outputs are now ubiquitous in the research workflow and the way in which these data are stored and cataloged is becoming more standardized across fields of research. However, even with accessible data and code, the…
As spatial and temporal resolutions of scientific instruments improve, the explosion in the volume of data produced is becoming a key challenge. It can be a critical bottleneck for integration between scientific instruments at the edge and…
With the success of deep learning techniques in a broad range of application domains, many deep learning software frameworks have been developed and are being updated frequently to adapt to new hardware features and software libraries,…
With the advent of open source software, a veritable treasure trove of previously proprietary software development data was made available. This opened the field of empirical software engineering research to anyone in academia. Data that is…
Scientific workflow management systems offer features for composing complex computational pipelines from modular building blocks, for executing the resulting automated workflows, and for recording the provenance of data products resulting…
Distributed digital infrastructures for computation and analytics are now evolving towards an interconnected ecosystem allowing complex applications to be executed from IoT Edge devices to the HPC Cloud (aka the Computing Continuum, the…
The ubiquity of computation in modern scientific research inflicts new challenges for reproducibility. While most journals now require code and data be made available, the standards for organization, annotation, and validation remain lax,…
We present the material and resources developed for training physicists on containerization technologies enabled by Apptainer. In the context of analysis preservation using Apptainer's capabilities, we have developed examples that execute…
Effective use of parallel and distributed computing in science depends upon multiple interdependent entities and activities that form an ecosystem. Active engagement between application users and technology catalysts is a crucial activity…
The "IMP Science Gateway Portal" (http://scigate.imp.kiev.ua) for complex workflow management and integration of distributed computing resources (like clusters, service grids, desktop grids, clouds) is presented. It is created on the basis…
Rosetta is a science platform for resource-intensive, interactive data analysis which runs user tasks as software containers. It is built on top of a novel architecture based on framing user tasks as microservices - independent and…
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation…
High Performance Computing (HPC) centers provide resources to users who require greater scale to "get science done". They deploy infrastructure with singular hardware architectures, cutting-edge software environments, and stricter security…
Experimental science is increasingly driven by instruments that produce vast volumes of data and thus a need to manage, compute, describe, and index this data. High performance and distributed computing provide the means of addressing the…
Computer science is also an experimental science. This is particularly the case for parallel computing, which is in a total state of flux, and where experiments are necessary to substantiate, complement, and challenge theoretical modeling…
Modern technologies are enabling scientists to collect extraordinary amounts of complex and sophisticated data across a huge range of scales like never before. With this onslaught of data, we can allow the focal point to shift towards…
It is recommended that teacher-scholars of data science adopt reproducible workflows in their research as scholars and teach reproducible workflows to their students. In this paper, we propose a third dimension to reproducibility practices…
Onboard autonomy technologies such as planning and scheduling, identification of scientific targets, and content-based data summarization, will lead to exciting new space science missions. However, the challenge of operating missions with…
Online artificial intelligence (AI) algorithms are an important component of digital health interventions. These online algorithms are designed to continually learn and improve their performance as streaming data is collected on…
Context: The emergence of quantum computing proposes a revolutionary paradigm that can radically transform numerous scientific and industrial application domains. The ability of quantum computers to scale computations beyond what the…