Classification of nodal pockets in many-electron wave functions via machine learning

DOI10.1007/S10910-012-0019-5MaRDI QIDQ445427zbMATH OpenOpenAlexFDO

Authors Erin LeDell, Prabhat, Dmitry Yu. Zubarev, Brian Austin, W. A. jun. Lester

Publication date 24 August 2012

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL https://escholarship.org/uc/item/7jf0h11f

zbMATH Keywords

machine learningbinary classificationelectronic structure theoryquantum chemistryfixed-node diffusion Monte Carlomany-body methods

Mathematics Subject Classification ID

Learning and adaptive systems in artificial intelligence (68T05) Measures of association (correlation, canonical correlation, etc.) (62H20) Chemistry (92E99)

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Cites work

• scientific article; zbMATH DE number 3860199 (Why is no real title available?)
• ElemStatLearn
• Many-Body Problem with Strong Forces
• Nearest neighbor pattern classification
• New Developments in Molecular Orbital Theory
• Stochastic gradient boosting.
• The elements of statistical learning. Data mining, inference, and prediction

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Uses Software

• R
• caret
• SuperLearner
• ElemStatLearn

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