A Quantitative Structure–Property Relationship Model for Surface Tension Based on Artificial Neural Network

Abstract

In this study, an artificial neural network (ANN) model was developed based on molecular descriptors to predict the surface tension of liquids. A dataset containing various features was constructed by collecting experimental data from 25 different fluids and extracting molecular structural descriptors. Feature selection was performed using the forward search wrapper method based on Random Forest, identifying 7 significant features (Temperature, MinAbsEStateIndex, LabuteASA, MolMR, Chi1v, qed and FpDensityMorgan3) for surface tension prediction. Subsequently, an ANN model was constructed with the selected features as inputs to predict the surface tension of liquids. The derived model demonstrates high accuracy with a correlation coefficient (R) exceeding 0.999 and a notably low mean square error (MSE = 1.843e−5). Moreover, the ANN model exhibited a total average absolute deviation (AAD) of 0.98 %, comparable to that of the REFPROP, which had a total AAD of 1.26 %. This quantitative model serves an easy tool for gaining insights into the molecular underpinnings of surface tension and predicting its value across various fluids.