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Building Performance Simulation (BPS) uses advanced computational and data science methods. Reproducibility, the ability to obtain the same results by using the same data and methods, is essential in BPS research to ensure the reliability…
Scientists rely on simulations to study natural phenomena. Trusting the simulation results is vital to develop sciences in any field. One approach to build trust is to ensure the reproducibility and traceability of the simulations through…
The increasing availability of cloud computing services for science has changed the way scientific code can be developed, deployed, and run. Many modern scientific workflows are capable of running on cloud computing resources. Consequently,…
Process mining provides techniques to improve the performance and compliance of operational processes. Although sometimes the term "workflow mining" is used, the application in the context of Workflow Management (WFM) and Business Process…
The current landscape of scientific research is widely based on modeling and simulation, typically with complexity in the simulation's flow of execution and parameterization properties. Execution flows are not necessarily straightforward…
With recent increasing computational and data requirements of scientific applications, the use of large clustered systems as well as distributed resources is inevitable. Although executing large applications in these environments brings…
Research methods are essential parts in conducting any research project. Although they have been theorized and summarized based on best practices, every field of science requires an adaptation of the overall approaches to perform research…
Machine learning (ML) is increasingly adopted in scientific research, yet the quality and reliability of results often depend on how experiments are designed and documented. Poor baselines, inconsistent preprocessing, or insufficient…
Virtual e-Science infrastructures supporting Web-based scientific workflows are an example for knowledge-intensive collaborative and weakly-structured processes where the interaction with the human scientists during process execution plays…
Motivation: Complex computational pipelines are becoming a staple of modern scientific research. Often these pipelines are resource intensive and require days of computing time. In such cases, it makes sense to run them over distributed…
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…
Computational workflows represent major investments of effort and expertise. As first-class, publishable research objects of their own, they are key to sharing methodological know-how for reuse, reproducibility, and transparency. Thus, the…
Computer simulations are an essential pillar of knowledge generation in science. Exploring, understanding, reproducing, and sharing the results of simulations relies on tracking and organizing the metadata describing the numerical…
Scientific research frequently involves the use of computational tools and methods. Providing thorough documentation, open-source code, and data -- the creation of reproducible computational research -- helps others understand a…
Computational micromagnetics has become an essential tool in academia and industry to support fundamental research and the design and development of devices. Consequently, computational micromagnetics is widely used in the community, and…
This paper discusses some generic approach for developing grid-based framework for enabling establishment of workflows comprising existing software in computational sciences areas. We highlight the main requirements addressed the developing…
Workflow management systems (WMS) support the composition and deployment of workflow-oriented applications in distributed computing environments. They hide the complexity of managing large-scale applications, which includes the controlling…
Software is a central part of modern science, and knowledge of its use is crucial for the scientific community with respect to reproducibility and attribution of its developers. Several studies have investigated in-text mentions of software…
How should software engineering be adapted for Computational Science (CS)? If we understood that, then we could better support software sustainability, verifiability, reproducibility, comprehension, and usability for CS community. For…
Context: Mining software repositories is a popular means to gain insights into a software project's evolution, monitor project health, support decisions and derive best practices. Tools supporting the mining process are commonly applied by…