Published in
Royal Society of Chemistry, Digital Discovery, 4(2), p. 1112-1125, 2023
DOI: 10.1039/d2dd00133k
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By how much can closed-loop frameworks accelerate computational materials discovery?
Journal article published in 2023 by
Lance Kavalsky 
,
Vinay I. Hegde ,
Eric Muckley,
Matthew S. Johnson ,
Bryce Meredig ,
Venkatasubramanian Viswanathan
,
Vinay I. Hegde ,
Eric Muckley,
Matthew S. Johnson ,
Bryce Meredig ,
Venkatasubramanian Viswanathan
This paper is made freely available by the publisher.
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Abstract
A combination of task automation, calculation runtime improvements, machine learning surrogatization, and sequential learning-guided candidate selection within a closed-loop computational workflow can accelerate materials discovery by up to 20×.