Investigating the role of weight update functions in developing artificial neural network modeling of retention times of furan and phenol derivatives

Abstract

A quantitative structure−retention relationship study has been carried out on the retention times of 63 furan and phenol derivatives using artificial neural networks (ANNs). First, a large number of descriptors were calculated using HyperChem, Mopac, and Dragon softwares. Then, a suitable number of these descriptors were selected using a multiple linear regression technique. This paper focuses on investigating the role of weight update functions in developing ANNs. Therefore, selected descriptors were used as inputs for ANNs with six different weight update functions including the Levenberg−Marquardt back-propagation network, scaled conjugate gradient back-propagation network, conjugate gradient back-propagation with Powell−Beale restarts network, one-step secant back-propagation network, resilient back-propagation network, and gradient descent with momentum back-propagation network. Comparison of the results indicates that the Levenberg−Marquardt back-propagation network has better predictive power than the other methods.