Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex
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چکیده
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Machine Learning of Molecular Electronic Properties in Chemical Compound Space
Grégoire Montavon,1 Matthias Rupp,2 Vivekanand Gobre,3 Alvaro Vazquez-Mayagoitia,4 Katja Hansen,3 Alexandre Tkatchenko,3, 5, ∗ Klaus-Robert Müller,1, 6, † and O. Anatole von Lilienfeld4, ‡ 1Machine Learning Group, Technical University of Berlin, Franklinstr 28/29, 10587 Berlin, Germany 2Institute of Pharmaceutical Sciences, ETH Zurich, 8093 Zürich, Switzerland 3Fritz-Haber-Institut der Max-Plan...
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ژورنال
عنوان ژورنال: Chemical Science
سال: 2020
ISSN: 2041-6520,2041-6539
DOI: 10.1039/d0sc00445f