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Automatic feature engineering for catalyst design using small data without prior knowledge of target catalysis.
Commun Chem. 2024 Jan 12;7(1):11. doi: 10.1038/s42004-023-01086-y.
Commun Chem. 2024.
PMID: 38216711
Free PMC article.
MonteCat: A Basin-Hopping-Inspired Catalyst Descriptor Search Algorithm for Machine Learning Models.
Garcia-Escobar F, Taniike T, Takahashi K.
Garcia-Escobar F, et al.
J Chem Inf Model. 2024 Mar 11;64(5):1512-1521. doi: 10.1021/acs.jcim.3c01952. Epub 2024 Feb 22.
J Chem Inf Model. 2024.
PMID: 38385190
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