Li completed her undergraduate studies in China, and received her master's degree from the State University of New York at Albany.
She obtained her PhD degree in January 1990 at Cornell University under the supervision of Professor Roald Hoffmann, the 1981 Nobel Prize laureate in Chemistry. She continued to work at Cornell as a postdoc for two years (1989–1991) with Professor Francis DiSalvo before taking an academic position at Rutgers University.