Load-dependent Hardness Prediction for Materials using Machine Learning
Madhubanti Mukherjee, Rampi Ramprasad, and Harikrishna Sahu
arXiv, 2604.20636.
Publications
Selected and recent publications.
Peer-reviewed work spanning polymer informatics, machine-learning-guided materials design, computational chemistry, and open research software.
2026
POLYT5: an encoder-decoder foundation chemical language model for generative polymer design
Harikrishna Sahu, Wei Xiong, Anagha Savit, Shivank S. Shukla, and Rampi Ramprasad
npj Artificial Intelligence, 2, 30.
On-the-Fly Machine-Learned Force Fields for High-Fidelity Polymer Glass Transition Simulations
Ashutosh Srivastava, Sakshi Agarwal, Shivank Shukla, Harikrishna Sahu, and Rampi Ramprasad
arXiv, 2601.17137.
From Corpus to Innovation: Advancing Organic Solar Cell Design with Large Language Models
Harikrishna Sahu, Akhlak Mahmood, Labeeba B. Shafique, and Rampi Ramprasad
npj Computational Materials, 12, 27.
2025
Exploring materials data through collaboration: 2024 KRICT ChemDX Hackathon
Su-Hyun Yoo, Andre K. Y. Low, Jose Recatala-Gomez, Harikrishna Sahu, and coauthors
Journal of Materials Informatics, 5, 54.
Machine Learning for Green Solvents: Assessment, Selection and Substitution
Rohan Datta, Janhavi Nistane, Abhishek T. Sose, Harikrishna Sahu, and Rampi Ramprasad
Advanced Science, e16851.
Polymer design for solvent separations by integrating simulations, experiments and known physics via machine learning
Janhavi Nistane, Rohan Datta, Young Joo Lee, Harikrishna Sahu, Seung Soon Jang, Ryan Lively, and Rampi Ramprasad
npj Computational Materials, 11, 187.
polyBART: A Chemical Linguist for Polymer Property Prediction and Generative Design
Anagha Savit, Harikrishna Sahu, Shivank Shukla, Wei Xiong, and Rampi Ramprasad
Findings of ACL: EMNLP 2025, 12104-12119.
A machine learning approach to predicting the spall strength of metals and alloys
Keara G. Frawley, Naresh N. Thadhani, Rampi Ramprasad, and Harikrishna Sahu
Journal of Applied Physics, 137, 104905.
Elucidating Photochemical Conversion Mechanism of PDMS to Silica under Deep UV Light and Ozone
Harikrishna Sahu, Mingzhe Li, Madhubanti Mukherjee, Liang Yue, H. Jerry Qi, and Rampi Ramprasad
Journal of Physical Chemistry Letters, 16, 747-753.
2024
High-temperature high-k polyolefin by rational molecular design
Jing Hao, Irene Mutegi, Madhubanti Mukherjee, Harikrishna Sahu, Omer Yassin, Rampi Ramprasad, Gregory A. Sotzing, and Yang Cao
Proceedings of the National Academy of Sciences, 121, e2415388121.
2022
Polymer Structure Predictor (PSP): A Python toolkit for predicting atomic-level structural models for a range of polymer geometries
Harikrishna Sahu, Kuan-Hsuan Shen, Joseph H. Montoya, Huan Tran, and Rampi Ramprasad
Journal of Chemical Theory and Computation, 18, 2737.
2021
An informatics approach for designing conducting polymers
Harikrishna Sahu, Hongmo Li, Lihua Chen, Arunkumar Chitteth Rajan, Chiho Kim, Natalie Stingelin, and Rampi Ramprasad
ACS Applied Materials and Interfaces, 13, 53314.
2019
Unraveling correlations between molecular properties and device parameters of organic solar cells using machine learning
Harikrishna Sahu and Haibo Ma
Journal of Physical Chemistry Letters, 10, 7277.
2018
Toward predicting efficiency of organic solar cells via machine learning and improved descriptors
Harikrishna Sahu, Weining Rao, Alessandro Troisi, and Haibo Ma
Advanced Energy Materials, 8, 1801032.