Engineering Commons^™

Critical Temperature Prediction Of Superconductors Based On Atomic Vectors And Deep Learning, Shaobo Li, Yabo Dan, Xiang Li, Tiantian Hu, Rongzhi Dong, Zhuo Cao, Jianjun Hu

Faculty Publications

In this paper, a hybrid neural network (HNN) that combines a convolutional neural network (CNN) and long short-term memory neural network (LSTM) is proposed to extract the high-level characteristics of materials for critical temperature (Tc) prediction of superconductors. Firstly, by obtaining 73,452 inorganic compounds from the Materials Project (MP) database and building an atomic environment matrix, we obtained a vector representation (atomic vector) of 87 atoms by singular value decomposition (SVD) of the atomic environment matrix. Then, the obtained atom vector was used to implement the coded representation of the superconductors in the order of the atoms in the chemical …