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Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author Faber Felix A., Hutchison Luke, Huang Bing, Gilmer Justin, Schoenholz Samuel S., Dahl George E., Vinyals Oriol, Kearnes Steven, Riley Patrick F., 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) 13(11)
Page(s) 5255 - 5264
Title of proceedings Journal of Chemical Theory and Computation
DOI 10.1021/acs.jctc.7b00577