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Convolutional Neural Networks For Crystal Material Property Prediction Using Hybrid Orbital-Field Matrix And Magpie Descriptors, Zhuo Cao, Yabo Dan, Zheng Xiong, Chengcheng Niu, Xiang Li, Songrong Qian, Jianjun Hu
Convolutional Neural Networks For Crystal Material Property Prediction Using Hybrid Orbital-Field Matrix And Magpie Descriptors, Zhuo Cao, Yabo Dan, Zheng Xiong, Chengcheng Niu, Xiang Li, Songrong Qian, Jianjun Hu
Faculty Publications
Computational prediction of crystal materials properties can help to do large-scale in-silicon screening. Recent studies of material informatics have focused on expert design of multi-dimensional interpretable material descriptors/features. However, successes of deep learning such as Convolutional Neural Networks (CNN) in image recognition and speech recognition have demonstrated their automated feature extraction capability to effectively capture the characteristics of the data and achieve superior prediction performance. Here, we propose CNN-OFM-Magpie, a CNN model with OFM (Orbital-field Matrix) and Magpie descriptors to predict the formation energy of 4030 crystal material by exploiting the complementarity of two-dimensional OFM features and Magpie features. Experiments …
Convolutional Neural Networks For Crystal Material Property Prediction Using Hybrid Orbital-Field Matrix And Magpie Descriptors, Zhuo Cao, Yabo Dan, Zheng Xiong, Chengcheng Niu, Xiang Li, Songrong Qian, Jianjun Hu
Convolutional Neural Networks For Crystal Material Property Prediction Using Hybrid Orbital-Field Matrix And Magpie Descriptors, Zhuo Cao, Yabo Dan, Zheng Xiong, Chengcheng Niu, Xiang Li, Songrong Qian, Jianjun Hu
Faculty Publications
Computational prediction of crystal materials properties can help to do large-scale in-silicon screening. Recent studies of material informatics have focused on expert design of multi-dimensional interpretable material descriptors/features. However, successes of deep learning such as Convolutional Neural Networks (CNN) in image recognition and speech recognition have demonstrated their automated feature extraction capability to effectively capture the characteristics of the data and achieve superior prediction performance. Here, we propose CNN-OFM-Magpie, a CNN model with OFM (Orbital-field Matrix) and Magpie descriptors to predict the formation energy of 4030 crystal material by exploiting the complementarity of two-dimensional OFM features and Magpie features. Experiments …