Graph Residual based Method for Molecular Property Prediction

Abstract

Property prediction of materials has recently been of high interest in the recent years in the field of material science. Various Physics-based and Machine Learning models have already been developed, that can give good results. However, they are not accurate enough and are inadequate for critical applications. The traditional machine learning models try to predict properties based on the features extracted from the molecules, which are not easily available most of the time. In this paper, a recently developed novel Deep Learning method, the Graph Neural Network (GNN), has been applied, allowing us to predict properties directly only the Graph-based structures of the molecules. SMILES (Simplified Molecular Input Line Entry System) representation of the molecules has been used in the present study as input data format, which has been further converted into a graph database, which constitutes the training data. This article highlights the detailed description of the novel GRU-based methodology to map the inputs that have been used. Emphasis on highlighting both the regressive property as well as the classification-based property of the GNN backbone. A detailed description of the Variational Autoencoder (VAE) and the end-to-end learning method has been given to highlight the multi-class multi-label property prediction of the backbone. The results have been compared with standard benchmark datasets as well as some newly developed datasets. All performance metrics which have been used have been clearly defined as well as their reason for choice. Keywords: GNN, VAE, SMILES, multi-label multi-class classification, GRU