Speaker: Dr. N. M. Anoop Krishnan, Associate Professor, Department of Civil Engineering, 
Yardi School of Artificial Intelligence (Joint Appt.), Indian Institute of Technology Delhi.
Title: "Artificial Intelligence for Scientific Discovery"
Date: Thursday, August 14th, 2025 - Time: 11 AM
Tea & Coffee: 12 PM
Venue: IDR Building G-01

Abstract:

This talk explores three AI approaches transforming materials research: multimodal language 
models for information extraction, universal force fields for simulations, and agentic systems
 for autonomous experimentation. First, we discuss about MaScQA and MaCBench benchmarks that 
evaluate materials science knowledge and multimodal capabilities in large language models, 
revealing significant limitations in current systems. Then, we will discuss domain-specific language
 models MatSciBERT and LLaMat, demonstrating state-of-the-art performance in materials literature mining.
 Second, our work on universal force fields through equivariant graph neural networks shows that 
lower energy errors don’t guarantee stable molecular dynamics. We demonstrate how these could be improved
 through finetuning on experimental data. Finally, we discuss about AILA (Artificially Intelligent Lab Assistant)
 that automates atomic force microscopy through LLM-driven agents. AFMBench evaluation reveals critical gaps 
between domain question-answering capabilities and practical agentic performance, highlighting safety alignment
 concerns for autonomous laboratory systems. Together, these approaches represent key pillars for end-to-end AI-driven
 scientific discovery, while exposing fundamental challenges that must be addressed.


Biography:

Prof. N. M. Anoop Krishnan is an Associate Professor in the Department of Civil Engineering, 
IIT Delhi with a joint appointment in the Yardi School of Artificial Intelligence. 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 National Institute of Technology 
Calicut in 2009. He works at the intersection of materials, mechanics, simulations, and AI and ML with 
the goal of accelerating materials modeling and discovery. He has published more than 120 international 
peer-reviewed journal publications and has 2 granted patents. He has won several awards including 
Sir A. Pilkington Award by Society of Glass Technology, UK (2024), Humboldt Fellowship (2023) for 
experienced researchers, Google research scholar award (2023),  W. A. Weyl International Glass Science 
Award by ICG and Penn State University (2022), Indian National Academy of Engineering Young Engineer 
Award (INAE YAE 2020), BRNS-DAE Young Scientist Award (2021), National Academy of Science India Young 
Scientist Award (NASI YSA 2021), and Indian Academy of Sciences Associateship (2022).

Host Faculty:  Prof. Pavan Nukala.