The efficient discovery and effective screening of drug molecules are widely recognized as core challenges in drug research and development. We have innovatively developed intelligent molecular design methods targeting different scales, including small chemical molecules, nucleic acid molecules, and polymer macromolecules. By integrating the AI4Science technology paradigm, we have established an integrated technological system encompassing molecular design—property evaluation—intelligent screening. This system enables the rapid design of high-quality lead molecules and accurate prediction of key druggability properties, significantly improving the efficiency of early-stage research and screening. Our findings have been published in over 30 high-impact journals, including Nature and Cell sub-journals. Furthermore, we have promoted the establishment of an interdisciplinary research platform for intelligent drug design and founded East China University of Science and Technology's first Shanghai Innovation and Integration Center.
