DOE OSTI · 1988307
By how much can closed-loop frameworks accelerate computational materials discovery?
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×.
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Kavalsky, Lance, Hegde, Vinay I., Muckley, Eric, Johnson, Matthew S., Meredig, Bryce, Viswanathan, Venkatasubramanian. 2023-08-08. By how much can closed-loop frameworks accelerate computational materials discovery?. https://doi.org/10.1039/d2dd00133k
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