Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer
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چکیده
منابع مشابه
Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer
Machine learning algorithms have been demonstrated to predict atomistic properties approaching the accuracy of quantum chemical calculations at significantly less computational cost. Difficulties arise, however, when attempting to apply these techniques to large systems, or systems possessing excessive conformational freedom. In this article, the machine learning method kriging is applied to pr...
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ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2016
ISSN: 0192-8651
DOI: 10.1002/jcc.24465