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

Tynes, Michael; Gao, Wenhao; Burrill, Daniel J.; Batista, Enrique R.; Perez, Danny; Yang, Ping; Lubbers, Nicholas

doi:10.1021/acs.jcim.1c00670

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

Journal Article · Wed Aug 04 00:00:00 UTC 2021 · Journal of Chemical Information and Modeling

DOI: https://doi.org/10.1021/acs.jcim.1c00670 · OSTI ID:1811954

^[1];

^[2]; Burrill, Daniel J. ^[1];

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^[3];

^[3]; Lubbers, Nicholas ^[4]

Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States, Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States
Computer, Computational, and Statistical Sciences Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States, Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States
Computer, Computational, and Statistical Sciences Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1811954

Report Number(s):: LA-UR--21-21066

Journal Information:: Journal of Chemical Information and Modeling, Journal Name: Journal of Chemical Information and Modeling Journal Issue: 8 Vol. 61; ISSN 1549-9596

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
algorithms
lanthanides
molecular modeling
molecules
redox reactions

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

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