Xiao-Song Xue received his PhD from Nankai University (NKU) in 2013 under the supervision of professor Jin-Pei Cheng. During his doctoral studies, he was trained as a physical organic chemist.  After completing his PhD, he joined the College of Chemistry at NKU as an assistant professor and was promoted to associate professor in 2016. From 2017 to 2020, he was a visiting scholar in the Department of Chemistry and Biochemistry at UCLA, working under the guidance of Professor K. N. Houk. In 2021, he moved to the Shanghai Institute of Organic Chemistry (SIOC), Chinese Academy of Sciences, where he currently serves as a professor. His research now focuses on physical organofluorine chemistry.

He published more than 160 papers in prestigious journals, including Science, Nature Chemistry, Nature Synthesis, Accounts of Chemical Research, Journal of the American Chemical Society, and Angewandte Chemie International Edition. Together with his team, he established the Fluorinated Agent Database (Fluobase). He serves as a young editorial board member for Precision Chemistry, Chinese Chemical Letters, and Acta Chimica Sinica. Additionally, he is a member of the Physical Organic Chemistry Committee and the head of the Shanghai Chemical and Chemical Engineering Data Sharing Service Platform.