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Classifying Crystal Structures of Binary Compounds AB through Cluster Resolution Feature Selection and Support Vector Machine Analysis
Download2016
Adutwum, Lawrence A. , Harynuk, James, Mar, Arthur, Oliynyk, Anton O.
Partial least-squares discriminant analysis (PLS-DA) and support vector machine (SVM) techniques were applied to develop a crystal structure predictor for binary AB compounds. Models were trained and validated on the basis of the classification of 706 AB compounds adopting the seven most common...
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