Issue 42, 2019

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.

Graphical abstract: Progress and prospects for accelerating materials science with automated and autonomous workflows

Article information

Article type
Minireview
Submitted
26 7 2019
Accepted
19 9 2019
First published
20 9 2019
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2019,10, 9640-9649

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

H. S. Stein and J. M. Gregoire, Chem. Sci., 2019, 10, 9640 DOI: 10.1039/C9SC03766G

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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