Accelerating materials modeling and discovery with artificial intelligence and machine learning

N. M. Anoop Krishnan
Indian Institute of Technology Delhi
Online WebEx seminar
Wed, February 02, 2022 at 11:00 AM

Materials form the backbone of every society. This is evidenced from the naming of human civilizations as Stone Age, Bronze Age, Iron Age, to name a few. Traditional materials discovery relies on trial and error approaches thereby leading to a design to deploy period of 20- 30 years. To address this challenge, in this talk, we will discuss the application of artificial intelligence (AI) and machine learning (ML) in accelerating materials modeling and discovery. Specifically, three aspects where AI and ML can be used include: (i) data-driven models for materials property predictions, (ii) natural language processing (NLP) for extracting information from the literature, (iii) physics-informed machine learning for materials modeling. To demonstrate these aspects, three problems will be discussed. First focuses on developing interpretable ML models for predicting 25 properties of glasses made of a few among 84 elements of the periodic table. This work covers nearly the entire periodic table for glass forming elements. Second focuses on extracting information on glasses and other materials from literature to answer specific queries. We will also discuss on MatSciBERT, the first materials-aware language model. Third, we will discuss on how to accelerate simulations using physics-informed ML (PIML). Here, we will discuss how interaction laws in nature can be discovered directly from the trajectory of physical systems using PIML. Altogether, the talk will cover various aspects of AI and ML that has been used to accelerate materials discovery. Finally, a brief outlook on the future prospects will be discussed.


Anoop completed his Ph.D. in Civil Engineering from Indian Institute of Science Bangalore in 2015, after which, he worked as a postdoctoral researcher in University of California Los Angeles from 2015 to 2017. Prior to this, he completed his B.Tech in Civil Engineering from NIT Calicut in 2009. In October 2017, he joined IIT Delhi as an Assistant Professor in the Department of Civil Engineering and heads the M3RG. He also holds a joint position as an Assistant Professor in the School of Artificial Intelligence, IIT Delhi. He has published more than 70 international peer-reviewed journal publications and has filed 3 patents. He has founded a start-up Substantial AI Pvt. Ltd., incubated at IIT Delhi, for AI-driven materials discovery and process optimisation. He has won several awards including Inspire faculty award, DST (2017), SERB Early Career Researcher Award (2019), Gandhian Young Technology Innovation Award as Mentor (2020), INAE Young Engineer Award (2020), BRNS-DAE Young Scientist Award (2021), and NASI Young Scientist Award (2021).