Optimising an artificial neural network for predicting the melting point of ionic liquids

Abstract

We present an optimised artificial neural network (ANN) model for predicting the melting point of a group of 97 imidazolium salts with varied anions. Each cation and anion in the model is described using molecular descriptors. Our model has a mean prediction error of 1.30%, a regression coefficient of 0.99 and a mean P-value of 0.92. The ANN's prediction performance depends mainly on the anion size. In particular, the prediction error decreases as the anion size increases. The high statistical relevance makes this model a useful tool for predicting the melting points of imidazolium-based ionic liquids.