His research interests include ab initio molecular dynamics, computational quantum chemistry, computational biology, machine learning, and distributed computing. The results of his research have appeared in many top conferences and leading journals. Microsoft Graph Engine, which was built by Bin's team, is serving many Microsoft products and services, such as Microsoft Satori knowledge graph, Bing search, MSN, Xbox, and Cognitive Services. Bin is the initiator and the main developer of LightAIMD, which is an open-source lightweight AIMD (ab initio molecular dynamics) simulation program.