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

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 and high throughput experimentation, signal the imminence of a revolution in materials discovery.

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Publication details

The article was received on 26 Jul 2019, accepted on 19 Sep 2019 and first published on 20 Sep 2019


Article type: Minireview
DOI: 10.1039/C9SC03766G
Chem. Sci., 2019, Accepted Manuscript
  • Open access: Creative Commons BY license
    All publication charges for this article have been paid for by the Royal Society of Chemistry

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

    J. Gregoire and H. S. Stein, Chem. Sci., 2019, Accepted Manuscript , DOI: 10.1039/C9SC03766G

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