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Media type:
E-Article
Title:
Quantifying the performance of machine learning models in materials discovery
Contributor:
Borg, Christopher K. H.;
Muckley, Eric S.;
Nyby, Clara;
Saal, James E.;
Ward, Logan;
Mehta, Apurva;
Meredig, Bryce
imprint:
Royal Society of Chemistry (RSC), 2023
Published in:Digital Discovery
Language:
English
DOI:
10.1039/d2dd00113f
ISSN:
2635-098X
Origination:
Footnote:
Description:
<jats:p>In this work, we simulate a sequential learning (SL)-guided materials discovery process and demonstrate a decoupling between traditional model error metrics and model performance in guiding materials discoveries.</jats:p>