Pairwise Difference Regression: A Machine Learning Meta-algorithm for Improved Prediction and Uncertainty Quantification in Chemical Search

Journal article

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Peer reviewed

Journal of Chemical Information and Modeling, Vol.61(8), p.3846-3857

08/23/2021

Abstract and subjects

Inorganic, Organic, Physical, & Analytical Chemistry(37)

Mathematics & Computing(97)

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Title: Pairwise Difference Regression: A Machine Learning Meta-algorithm for Improved Prediction and Uncertainty Quantification in Chemical Search
Authors/Creators - name: Michael Frederick Tynes
Wenhao Gao
Daniel James Burrill
Enrique Ricardo Batista
Danny Perez
Ping Yang
Nicholas Edward Lubbers
Publication Details: Journal of Chemical Information and Modeling, Vol.61(8), p.3846-3857
Number of pages: 40 p.
Government Number: LA-UR-21-21066
Language: English
Resource Type: Journal article
DOI: https://doi.org/10.1021/acs.jcim.1c00670
Publication ISSN: 1549-9596
ISSN: 1549-9596