Accelerating Materials Discovery Using Computations and Machine Learning (05/10/23)

Speaker and Affliation:

Dr. Rohit Batra
Assistant Professor, Department of Metallurgical and Materials Engineering
IIT Madras


5th October, 2023 (Thursday), 10:30 AM (India Standard Time)


K I Vasu Auditorium, Dept. of Materials Engineering, IISc, Bangalore


Inspired by the recent advancements and successes of artificial intelligence (AI) and machine learning (ML), several materials intelligence ecosystems are emerging. These include the design of materials that meet target property requirements, either by closed-loop active- learning strategies or by inverting the prediction pipeline using advanced generative algorithms. AI and ML concepts are also transforming the computational and physical laboratory infrastructural landscapes—surrogate models that can outperform physics-based simulations by several orders of magnitude in speed while preserving their accuracy are being actively developed. Integration of such AI/ML approaches with high-throughput experimentation can facilitate autonomous materials discovery with enormous efficiency. In this talk, I will first touch upon my research experience on a range of computational and AI/ML approaches for materials design. Then, I will cover two materials design problems in detail: discovery of polymers for high energy capacitor applications, and design of self- assembling peptides. I will demonstrate how AI/ML can be used to screen promising candidates, reveal novel material structure-property relationships, and/or overcome prevailing human-researcher biases. I will also discuss my future plans to develop a strong materials informatics research and teaching program at IISc Bangalore.

Brief Bio:

Dr. Rohit Batra joined the Department of Metallurgical and Materials Engineering at IIT Madras as Assistant Professor in July 2022. Prior to this he had completed two Post-doctoral doctoral appointments, one at Center for Nanoscale Materials, Argonne National Lab, and the other at School of Materials Science and Engineering, Georgia Institute of Technology. Rohit received his PhD in Materials Science and Engineering from University of Connecticut and B.Tech. in Metallurgical and Materials Engineering from IIT Roorkee. Before joining IIT Madras he also had a stint at Rivian Automotive LLC’s R&D lab for cell manufacturing and battery development. Rohit’s research interest lies in the area of combining computational and data-driven methods to design new materials. He has expertise in first-principles electronic structure methods, molecular dynamics simulations, and many machine learning (ML) based techniques, particularly geared towards the general field of chemical and materials science.