화학공학소재연구정보센터
Polymer, Vol.51, No.15, 3568-3574, 2010
Prediction of inherent viscosity for polymers containing natural amino acids from the theoretical derived molecular descriptors
The main aim of the present work was development of a quantitative structure-property relationship (QSPR) method using an artificial neural network (ANN) for the prediction of inherent viscosity (eta (inh)) of a data set of 75 optically active polymers containing natural amino acids. The total of 540 descriptors was calculated for all molecules in the data set. In the next step an ANN was constructed and trained for the prediction of eta (inh) of polymers. The inputs of this neural network are theoretically derived descriptors that were chosen by genetic algorithm (GA) and multiple linear regression (MLR) feature selection techniques. The values of standard errors for the neural network calculated eta (inh) of training, test and validation sets are 0.023, 0.030 and 0.031, respectively. Comparison between these values and other statistical values reveal the superiority of the ANN model over the MLR one. (C) 2010 Elsevier Ltd. All rights reserved.