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Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author Ramakrishnan Raghunathan, Dral Pavlo O., Rupp Matthias, von Lilienfeld O. Anatole,
Project From atomistic exploration of chemical compound space towards bio-molecular design: Quantum mechanical rational compound design (QM-RCD)
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Original article (peer-reviewed)

Journal Journal of Chemical Theory and Computation
Volume (Issue) 11(5)
Page(s) 2087 - 2096
Title of proceedings Journal of Chemical Theory and Computation
DOI 10.1021/acs.jctc.5b00099