Prediction Of Material Properties By Neural Network Fusing The Atomic Local Environment And Global Description: Applied To Organic Molecules And Crystals

¹ Beijing Advanced Innovation Center for Materials Genome Engineering, Beijing Information Science and Technology University, Beijing, China
² Synfuels China Technology Co., Ltd., Beijing, China

^a deyu_xia@163.com
^* Corresponding author:
^b ningli.ok@163.com

Abstract

Machine learning has brought great convenience to material property prediction. However, most existing models can only predict properties of molecules or crystals with specific size, and usually only local atomic environment or molecular global descriptor representation be used as the characteristics of the model, resulting in poor model versatility and cannot be applied to multiple systems. We propose a method that combines the description of the local atomic environment and the overall structure of the molecule, a fusion model consisting of a graph convolutional neural network and a fully connected neural network is used to predict the properties of molecules or crystals, and successfully applied to QM9 organic molecules and semiconductor crystal materials. Our method is not limited to a specific size of a molecule or a crystal structure. According to the calculation principle of the properties of the material molecules, the influences of the local atomic environment and the overall structure of the molecules on the properties are respectively considered, an appropriate weighting ratio is selected to predict the properties. As a result, the prediction performance has been greatly improved. In fact, the proposed method is not limited to organic molecules and crystals and is also applicable to other structures, such as clusters.