Progress and prospects for accelerating materials science with automated and autonomous workflows

Chemical Science
Helge S Stein, John M Gregoire

Abstract

Accelerating materials research by integrating automation with artificial intelligence is increasingly recognized as a grand scientific challenge to discover and develop materials for emerging and future technologies. While the solid state materials science community has demonstrated a broad range of high throughput methods and effectively leveraged computational techniques to accelerate individual research tasks, revolutionary acceleration of materials discovery has yet to be fully realized. This perspective review presents a framework and ontology to outline a materials experiment lifecycle and visualize materials discovery workflows, providing a context for mapping the realized levels of automation and the next generation of autonomous loops in terms of scientific and automation complexity. Expanding autonomous loops to encompass larger portions of complex workflows will require integration of a range of experimental techniques as well as automation of expert decisions, including subtle reasoning about data quality, responses to unexpected data, and model design. Recent demonstrations of workflows that integrate multiple techniques and include autonomous loops, combined with emerging advancements in artificial intelligence a...Continue Reading

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Citations

Aug 25, 2020·ChemPlusChem·Rebecca L Greenaway, Kim E Jelfs
Jul 22, 2020·Analytical and Bioanalytical Chemistry·Giada Caniglia, Christine Kranz
Sep 13, 2020·Nature Communications·Florian HäseAlán Aspuru-Guzik
Nov 26, 2020·Nature Communications·A Gilad KusneIchiro Takeuchi
Apr 3, 2021·Journal of Chemical Information and Modeling·Yuanqing TangJoshua Schrier
Jan 29, 2020·Chemical Science·Brian RohrJohn M Gregoire
Jun 20, 2021·NPJ Systems Biology and Applications·Hiroaki Kitano
Jul 3, 2021·Energy & Environmental Science·Xabier Rodríguez-MartínezMariano Campoy-Quiles
Jun 25, 2021·Chemical Science·Filip T SzczypińskiKim E Jelfs
Jul 2, 2021·Faraday Discussions·Emmanuel Ren, François-Xavier Coudert

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