Cheng Xiyue, received undergraduate training in Material Chemistry from Central South University and got a Ph. D. from the Institute of Metal Research, Chinese Academy of Sciences (CAS) in 2016, now works as a professor at Fujian Institute of Research on the Structure of Matter (FJIRSM), CAS. Her research interests are focused on high-throughput computational material design based on density functional theory. Current topics include the theoretical design of optical materials and the study of the structural-property relationship at the atomic and orbital level. In recent years, she has published more than 40 SCI academic papers in Angew. Chem. Int. Ed., Chem. Mater., ACS Appl. Mater. Interfaces and other journals. She was selected as a member of the Youth Innovation Promotion of CAS in 2019. She is responsible for 2 national natural science foundation of China and 2 provincial-level projects.