Physics Dept Seminar

May 5, Monday

Exploring New Frontiers in Inverse Materials Design with Graph Neural Networks and Large Language Models

Dr. Kamal Choudhary

National Institute of Standards and Technology

(Materials Physics, Host: Tyson)

Time: 11:45 am - 12:45 pm with 11:30 am teatime

Room: ECE 202

The accelerated discovery and characterization of materials with tailored properties has long been a challenge due to the high computational and experimental costs involved. Inverse design approaches offer a promising alternative by enabling the development of property-to-structure models, in contrast to the traditional structure-to-property paradigm. These methods can overcome the limitations of conventional, funnel-like materials screening and matching techniques, thereby expediting the computational discovery of next-generation materials. In this talk, we explore the application of graph neural networks (such as ALIGNN) and recent advances in large language models (such as AtomGPT, DiffractGPT and ChatGPT Material Explorer) for both forward and inverse materials design, with a focus on semiconductors and superconductors. We will also discuss the strengths and limitations of these methods. Finally, materials predicted by inverse design models will be validated using density functional theory prior to experimental synthesis and characterization.

Biography: Dr. Kamal Choudhary is a Staff Scientist in the Material Measurement Laboratory at the National Institute of Standards and Technology (NIST) in Maryland and Founder & Developer of NIST-JARVIS infrastructure. He earned his PhD in Materials Science and Engineering from the University of Florida in 2015 before joining NIST. His research focuses on atomistic materials design, employing classical, quantum, and machine learning methods. Notably, Dr. Choudhary developed the JARVIS database and tools (https://jarvis.nist.gov/), which are widely used by researchers globally. He serves as an associate editor for Nature NPJ Computational Materials and Scientific Data. With over 90 published research articles in prestigious journals, he is an active member of the TMS, APS, and MRS societies. Additionally, Dr. Choudhary is an adjunct professor at Johns Hopkins University and teaches a course on multiscale modeling.