引用本文:
王冰, 刘焕香, 姚小军, 任月英, 胡之德. 基于支撑向量机方法的有机化合物的生成Gibbs自由能的预测[J]. 应用化学,
2006, 23(5): 552-556.
Citation: WANG Bing, LIU Huang-Xiang, YAO Xiao-Jun, REN Yue-Ying, HU Zhi-De. Prediction of Gibbs Free Energy of Formation of Organic Compounds Based on Support Vector Machines[J]. Chinese Journal of Applied Chemistry, 2006, 23(5): 552-556.
Citation: WANG Bing, LIU Huang-Xiang, YAO Xiao-Jun, REN Yue-Ying, HU Zhi-De. Prediction of Gibbs Free Energy of Formation of Organic Compounds Based on Support Vector Machines[J]. Chinese Journal of Applied Chemistry, 2006, 23(5): 552-556.
基于支撑向量机方法的有机化合物的生成Gibbs自由能的预测
English
Prediction of Gibbs Free Energy of Formation of Organic Compounds Based on Support Vector Machines
Abstract:
The support vector machine(SVM),as a novel type of learning machine,was used to develop a QSPR model of Gibbs free energies of 607 organic compounds.The descriptors calculated by CODESSA were used to represent the molecular structures.Thirteen of those descriptors were selected by forward stepwise regression and were used developing models to predict Gibbs free energy of the formation of an organic compound.Multiple linear regression(MLR) and SVM were utilized to construct linear and non-linear models of the organic compound.The optimal QSPR model based on the support vector machine was obtained.The mean-absolute error(MAE) of Gibbs free energy of formation was 31.098 9 kJ/mol for the whole set, 30.569 5 kJ/mol for the training set,and 35.924 6 kJ/mol for the test set respectively.The prediction results are more satisfactory than those of MLR.
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Key words:
- support vector machine
- / linear discriminant analysis
- / Gibbs free energy
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