Professor Li specializes in integrating artificial intelligence with computationalmodeling to enable and accelerate autonomous research in the physicalsciences. His work emphasizes the creation of robust and efficient machinelearning methodologies for both computational and experimental design.Additionally, he focuses on developing automated workflows and deep learningmodels to accelerate atomistic simulations and enhance materials informatics.His research interests encompass a variety of materials, including structuralmaterials, catalysts, batteries, metal organic frameworks and solar cells.​​