Exploring an accurate machine learning model to quickly estimate stability of diverse energetic materials

Abstract

High energy and low sensitivity have been the focus of developing new energetic materials (EMs). However, there has been a lack of a quick and accurate method for evaluating the stability of diverse EMs. Here, we develop a machine learning prediction model with high accuracy for bond dissociation energy (BDE) of EMs. A reliable and representative BDE dataset of EMs is constructed by collecting 778 experimental energetic compounds and quantum mechanics calculation. To sufficiently characterize the BDE of EMs, a hybrid feature representation is proposed by coupling the local target bond into the global structure characteristics. To alleviate the limitation of the low dataset, pairwise difference regression is utilized as a data augmentation with the advantage of reducing systematic errors and improving diversity. Benefiting from these improvements, the XGBoost model achieves the best prediction accuracy with R2 of 0.98 and MAE of 8.8kJ mol-1, significantly outperforming competitive models.