Advancing Ionic Liquid Research with pSCNN: A Novel Approach for Accurate Normal Melting Temperature Predictions.

Abstract

Ionic liquids (ILs), known for their distinct and tunable properties, offer a broad spectrum of potential applications across various fields, including chemistry, materials science, and energy storage. However, practical applications of ILs are often limited by their unfavorable physicochemical properties. Experimental screening becomes impractical due to the vast number of potential IL combinations. Therefore, the development of a robust and efficient model for predicting the IL properties is imperative. As the defining feature, it is of practice significance to establish an accurate yet efficient model to predict the normal melting point of IL (T m), which may facilitate the discovery and design of novel ILs for specific applications. In this study, we presented a pseudo-Siamese convolution neural network (pSCNN) inspired by SCNN and focused on the T m. Utilizing a data set of 3098 ILs, we systematically assess various deep learning models (ANN, pSCNN, and Transformer-CNF), along with molecular descriptors (ECFP fingerprint and Mordred properties), for their performance in predicting the T m of ILs. Remarkably, among the investigated modeling schemes, the pSCNN, coupled with filtered Mordred descriptors, demonstrates superior performance, yielding mean absolute error (MAE) and root-mean-square error (RMSE) values of 24.36 and 31.56 °C, respectively. Feature analysis further highlights the effectiveness of the pSCNN model. Moreover, the pSCNN method, with a pair of inputs, can be extended beyond ionic liquid melting point prediction.