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Understanding molecular representations in machine learning: The role of uniqueness and target similarity

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author Huang Bing, 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 J Chem Phys
Page(s) 161102
Title of proceedings J Chem Phys
DOI 10.1063/1.4964627

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