Support vector machines-based quantitative structure-property relationship for the prediction of heat capacity

C. X. Xue, R. S. Zhang, H. X. Liu, M. C. Liu, Z. D. Hu, B. T. Fan

研究成果: Article同行評審

36 引文 斯高帕斯(Scopus)

摘要

The support vector machine (SVM), as a novel type of learning machine, for the first time, was used to develop a Quantitative Structure-Property Relationship (QSPR) model of the heat capacity of a diverse set of 182 compounds based on the molecular descriptors calculated from the structure alone. Multiple linear regression (MLR) and radial basis function networks (RBFNNs) were also utilized to construct quantitative linear and nonlinear models to compare with the results obtained by SVM. The root-mean-square (rms) errors in heat capacity predictions for the whole data set given by MLR, RBFNNs, and SVM were 4.648, 4.337, and 2.931 heat capacity units, respectively. The prediction results are in good agreement with the experimental value of heat capacity; also, the results reveal the superiority of the SVM over MLR and RBFNNs models.

原文English
頁(從 - 到)1267-1274
頁數8
期刊Journal of Chemical Information and Computer Sciences
44
發行號4
DOIs
出版狀態Published - 7月 2004
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