Assessment and validation of machine learning methods for predicting molecular atomization energies

Journal of Chemical Theory and Computation

Volumn 9, Issue 8, 2013, Pages 3404-3419

  Hansen, Katja ^a   Montavon, Grégoire ^b   Biegler, Franziska ^b   Fazli, Siamac ^b   Rupp, Matthias ^c   Scheffler, Matthias ^a   Von Lilienfeld, O Anatole ^d   Tkatchenko, Alexandre ^a   Müller, Klaus Robert ^b,e  

^a FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^b TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

^c ETH ZURICH   (Switzerland)

^d ARGONNE NATIONAL LABORATORY   (United States)

^e Korea University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84882415695     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct400195d     Document Type: Article

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