Abstract
Polymeric materials are critical in aerospace, mechanical, civil, and environmental engineering, enabling applications like reverse osmosis membranes for water treatment, building coatings, and antifouling materials. However, designing innovative polymers has traditionally relied on an experimental trial-and-error approach, which is often slow, costly, and biased toward limited chemical spaces, potentially overlooking promising compounds.
The vast polymer design space, with nearly infinite combinations of chemical elements, structures, and synthesis conditions, poses a significant challenge. To address this, we have developed a data-driven molecular simulation strategy for the efficient discovery and design of novel polymers with unprecedented, predictable properties.
Using machine learning, we build meaningful chemistry-property relationships for polymers. Generative adversarial networks and reinforcement learning models enable inverse molecular design, while molecular dynamics simulations verify the results. This approach advances computational materials design, exploring synthesis-structure-property relationships in polymers. Our work addresses pressing scientific challenges and benefits industries seeking innovative polymers for medical, automotive, packaging, and construction applications.
Bio
Ying Li, Ph.D.
Assistant Professor
University of Wisconsin-Madison
Dr. Ying Li joined the University of Wisconsin-Madison in August 2022 as an Associate Professor of Mechanical Engineering. From 2015 to 2022, he was an Assistant Professor of Mechanical Engineering at the University of Connecticut and was promoted to Associate Professor. He received his Ph.D. in 2015 from Northwestern University, focusing on the multiscale modeling of soft matter and related biomedical applications.
His current research interests are: multiscale modeling, computational materials design, mechanics and physics of polymers, and machine learning-accelerated polymer design.
Dr. Li’s achievements in research have been widely recognized by fellowships and awards, including ACS Polymeric Material Science and Engineering (PMSE) Young Investigator Award (2023), NSF CAREER Award (2021), Air Force’s Young Investigator Award (2020), 3M Non-Tenured Faculty Award (2020), and multiple best paper awards from major conferences. He has authored and co-authored more than 150 peer-reviewed journal articles, including Nature Energy, Science Advances, Nature Communications, Physical Review Letters, etc. Dr. Li’s lab is supported by multi-million-dollar grants and contracts from NSF, AFOSR, AFRL, ONR, DOE/National Nuclear Security Administration, DOE/National Alliance for Water Innovation, and industries.