Support Vector Machines-Based Quantitative Structure−Property Relationship for the Prediction of Heat Capacity
- 13 May 2004
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Chemical Information and Computer Sciences
- Vol. 44 (4), 1267-1274
- https://doi.org/10.1021/ci049934n
Abstract
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.Keywords
This publication has 4 references indexed in Scilit:
- Comparison of Support Vector Machine and Artificial Neural Network Systems for Drug/Nondrug ClassificationJournal of Chemical Information and Computer Sciences, 2003
- Drug design by machine learning: support vector machines for pharmaceutical data analysisComputers & Chemistry, 2001
- Neural networks in drug discovery: have they lived up to their promise?European Journal of Medicinal Chemistry, 1999
- The Nature of Statistical Learning TheoryPublished by Springer Science and Business Media LLC ,1995