Convolutional Neural Networks for Crystal Material Property Prediction Using Hybrid Orbital-Field Matrix and Magpie Descriptors

Computational prediction of crystal materials properties can help to do large-scale insiliconscreening. Recent studies of material informatics have focused on expert design of multidimensionalinterpretable material descriptors/features. However, successes of deep learning suchas Convolutional Neural Networks (CNN) in image recognition and speech recognition havedemonstrated their automated feature extraction capability to effectively capture the characteristicsof the data and achieve superior prediction performance. Here, we propose CNN-OFM-Magpie, aCNN model with OFM (Orbital-field Matrix) and Magpie descriptors to predict the formationenergy of 4030 crystal material by exploiting the complementarity of two-dimensional OFM featuresand Magpie features. Experiments showed that our method achieves better performance thanconventional regression algorithms such as support vector machines and Random Forest. It is alsobetter than CNN models using only the OFM features, the Magpie features, or the basic one-hotencodings. This demonstrates the advantages of CNN and feature fusion for materials propertyprediction. Finally, we visualized the two-dimensional OFM descriptors and analyzed the featuresextracted by the CNN to obtain greater understanding of the CNN-OFM model.