Abstract:

As AI transforms materials research, a central challenge for next-generation, AI-driven materials design is the effective integration of experimental observations with computational simulations. Experimental datasets are often sparse, heterogeneous, and limited, constraining discovery, while simulations can expand the accessible data space and provide mechanistic insight across length and time scales. Bridging these domains requires rigorous validation, alignment, and fusion of simulations with experiments to enable reliable, data-rich, and interpretable AI-guided materials design. This seminar will discuss emerging approaches that address these challenges, laying the foundation for an in silico materials characterization laboratory. I will present our recent advances in molecular modeling methods designed to improve direct comparability with experimental measurements, alongside AI-enabled frameworks that jointly leverage physics-based simulations and data-driven analytics. Case studies will span systems ranging from ligand-functionalized nanoparticles to biopolymers.  Looking ahead, building AI tools that can reconcile and contextualize diverse data types will be central to advancing materials innovation. 

Biography:

Yaroslava (Yara) G. Yingling is a Kobe Steel Distinguished Professor of Materials Science and Engineering at North Carolina State University. Prof. Yingling leads an interdisciplinary research program that develops and applies multiscale molecular modeling methods and AI approaches to understand and design soft, nano, and biological materials. Her group works across a wide range of areas, including biomolecular and nanoparticle assembly, surfaces and interfaces, responsive and hierarchical composite materials, de novo biomolecular structure prediction, and design of functional materials for industrial applications. She earned her B.S. in Computer Science and Engineering from St. Petersburg Polytechnic University, Russia, and her Ph.D. in Materials Engineering with a minor in High-Performance Computing from Pennsylvania State University. Following postdoctoral research in chemistry and nanobiology at Penn State and the NIH, respectively, she joined NC State in 2007. Her research has been recognized with numerous honors, including the NSF CAREER Award, the DOE Energy Frontier Research Center Ten at Ten Scientific Idea Award, the OpenEye Award, the NC State Alumni Association Outstanding Research Award, the R. J. Reynolds Tobacco Company Award, and the IAAM Scientist Medal.