Accelerating discovery across scientific disciplines through reproducible workflows with AiiDAlab

Aliaksandr V. Yakutovich; Daniel Hollas; Edan Bainglass; Jusong Yu; Corsin Battaglia; Miki Bonacci; Luca Fernandez Vilanova; Stephan Henne; Anders Kaestner; Mchel Kenzelmann; Graham Kimbell; Jakob Lass; Fabio J. S. Lopes; D. G. Mazzone; Andres Ortega-Guerrero; Xing hua Wang; Nicola Marzari; Carlo Antonio Pignedoli; Giovanni Pizzi

doi:10.1039/d5dd00567a

Key Points

The aim is to enhance the reliability and efficiency of research through automated, reproducible workflows.
Developed automated workflows for managing complex simulations.
Integrated tools to streamline execution environment configurations.
Employed reproducibility standards to ensure reliable research processes.
Demonstrated significant improvement in workflow efficiency across disciplines.
Enhanced reproducibility led to more reliable scientific results.
Reduced the technical expertise barrier for researchers in executing complex simulations.

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Implication

AiiDAlab facilitates reproducible workflows that enhance simulations in various disciplines, indicating improved research efficiency.

Abstract

With ever-increasing computational capabilities, robust and automated research workflows have become essential for orchestrating large numbers of interdependent simulations. However, significant technical expertise is still required to configure execution environments,...

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Cite This Study

Yakutovich et al. (2025) studied this question.

synapsesocial.com/papers/69eb0c39553a5433e34b5968 https://doi.org/10.1039/d5dd00567a

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Accelerating discovery across scientific disciplines through reproducible workflows with AiiDAlab

Key Points

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Implication

Abstract

Discussion

Cite This Study

Accelerating discovery across scientific disciplines through reproducible workflows with AiiDAlab

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

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