Resumen de Support vector machine regression for reactivity parameters of vinyl monomers

Xinliang Yu, Xueye Wang, Jianfeng Chen

• Recently, the support vector machine (SVM), as a novel type of learning machine, has been introduced to solve chemical problems. In this study, å- support vector regression (å-SVR) and v-support vector regression (v-SVR) were, respectively, used to construct quantitative structure-property relationship (QSPR) models of Q and e parameters in the Q-e scheme, which is remarkably useful in the interpretation of the reactivity of a monomer in free-radical copolymerizations. The quantum chemical descriptors used to developed the SVR models were calculated from styrene and radicals with structures CH3CH2C¹H2-C²HR³· (C¹H2=C²HR³ + CH3CH2· - CH3CH2C¹H2-C²HR³·). The optimum å-SVR model of lnQ (C= 9, å =0.05 and ã =0.2) and the optimum v-SVR model of e (C=100, v = 0.5 and ã =0.4) produced low root mean square (rms) errors for prediction sets: 0.318 and 0.266, respectively. Thus, applying SVR to predict parameters Q and e is successful.