Professor Li established the Energy-Minimization Multi-Scale (EMMS) model for gas-solid systems. The model has been extended to many different complex systems, and generalized into the EMMS paradigm of computation featuring the structural similarity between problem, modeling, software and hardware, which has been implemented by constructing a supercomputer with capacity of 1 Pflops and has been used widely in chemical and energy industries. He is also engaged in research in clean coal technology. Currently, he is devoted to promoting the concept of mesoscience based on the EMMS principle of compromise in competition as an interdisciplinary science.
He is the Vice-Chairman of China Association for Science and Technology, the Vice-President of Chemical Industry and Engineering Society of China. From 2014 to July 2018, he was the Vice-President of the International Council for Science (ICSU) Committee for Scientific Planning and Review. He is editor-in-chief of Particuology and sits on editorial committees for several other international periodicals. He holds memberships from CAS, TWAS (The World Academy of Sciences), SATW (Swiss Academy of Engineering Sciences), RAEng (The Royal Academy of Engineering) and ATSE (The Australian Academy of Technology and Engineering).