The National Science Foundation has named Assistant Professor Jianing Li the recipient of a CAREER award for Data-Driven Systematic Hierarchical Modeling.

The five-year-grant, which started March 1, gives Dr. Li the opportunity to explore immense data from molecular simulations previously completed.

The question of how to correlate molecular structures to material properties has been central to the chemical sciences. Computer modeling has been invaluable to help answer this fundamental question, but it remains difficult to predict the properties of larger structures. Current simulation methods often reach their limitations, since they are not able to study large systems for long enough times.

Dr. Li is inventing an efficient approach to automatically learn from existing data to build new molecular models. These models are able to decrease the difficulty of simulating the large amount of underlying molecular components. By connecting these models to predictions of material properties—stability, shape, and size—Dr. Li is using simulation methods to screen natural and man-made polymers for desirable properties and to accelerate the discovery of new materials.

Meanwhile, hierarchical modeling represents an invaluable tool to understand such processes, since it can examine and predict how self-assembly occurs at the relevant atomic, nanoscopic, and mesoscopic scales. However, to invent more powerful hierarchical computational methods for the future, universal highly coarse-grained (HCG) force fields in conjugation with effective backmapping methods are needed.

To target those challenges, Dr. Li is creating systematic, data-driven hierarchical (STAIR) methodology for multiscale modeling. STAIR is designed to overcome major drawbacks of currently available methods for systematic coarse graining, which still require substantial human expertise and labor for force field development.

Dr. Li’s areas of expertise include theoretical and computational chemistry, multiscale modeling, protein structure and mechanism, computer-aided drug discovery, and new material design.

The CAREER Award is the National Science Foundation's most prestigious award in support of junior faculty. The awards are given to outstanding scientists who exemplify the role of teacher-scholars through research, education, and the integration of education and research.

The award comes with a federal grant for research and education activities for five consecutive years. The National Science Foundation grants the awards annually. The reviewing, award, and selection process is one of the most competitive within the NSF.

Previous recipients of the CAREER award from the UVM Chemistry Department include UVM Professor Matthias Brewer, Professor Rory Waterman, and Assistant Professor Severin Schneebeli.

 

 

 

 

 

PUBLISHED

07-06-2020
Erica Houskeeper