Load-dependent hardness prediction for materials using machine learning
Madhubanti Mukherjee, Rampi Ramprasad, and Harikrishna Sahu
Applied Physics A, 132, 744.
Publications
Publications.
A complete publication list, with recent work shown first. Selected publications are highlighted on the home page.
2026
A Synthetically-accessible Universe of Chemically Recyclable Polymers
Anagha Savit, Wei Xiong, Harikrishna Sahu, Shivank S. Shukla, Will R. Gutekunst, and Rampi Ramprasad
arXiv, 2608.00149.
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.
Stereoisomerism of Vicinal Polydichloronorbornene for Ultra-High-Temperature Capacitive Energy Storage
Jing Hao, Stuti Shukla, Rishi Gurnani, Madhubanti Mukherjee, Harikrishna Sahu, Ashish Khomane, and coauthors
Advanced Materials, 37, 2417625.
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.
Informatics-Driven Design of Superhard B-C-O Compounds
Madhubanti Mukherjee, Harikrishna Sahu, Mark D. Losego, Will R. Gutekunst, and Rampi Ramprasad
ACS Applied Materials and Interfaces, 16, 10372-10379.
2023
Low-temperature 3D printing of transparent silica glass microstructures
Mingzhe Li, Liang Yue, Arunkumar Chitteth Rajan, Luxia Yu, Harikrishna Sahu, S. Macrae Montgomery, Rampi Ramprasad, and H. Jerry Qi
Science Advances, 9, eadi2958.
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.
Interpretable Machine Learning for developing high-performance Organic Solar Cells
E. A. J. Abadi, Harikrishna Sahu, S. M. Javadpour, and M. Goharimanesh
Materials Today Energy, 28, 100969.
2021
PolyG2G: A novel machine learning algorithm applied to the generative design of polymer dielectrics
Rishi Gurnani, Deepak Kamal, Huan Tran, Harikrishna Sahu, Kenny Scharm, Usman Ashraf, and Rampi Ramprasad
Chemistry of Materials, 33, 7008-7016.
Dielectric polymers tolerant to electric field and temperature extremes: integration of phenomenology, informatics, and experimental validation
Chao Wu, Lihua Chen, Ajinkya A. Deshmukh, Deepak Kamal, Zongze Li, Pranav Shetty, Jierui Zhou, Harikrishna Sahu, Tran Doan Huan, Gregory A. Sotzing, Rampi Ramprasad, and Yang Cao
ACS Applied Materials and Interfaces, 13, 53416-53424.
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.
Designing promising molecules for organic solar cells via machine learning assisted virtual screening
Harikrishna Sahu, Feng Yang, Xiaobo Ye, Jing Ma, Weihai Fang, and Haibo Ma
Journal of Materials Chemistry A, 7, 17480-17488.
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.
Alternating phenylene and furan/pyrrole/thiophene units-based oligomers: A computational study of the structures and optoelectronic properties
Harikrishna Sahu, Rishabh Shukla, Juri Goswami, Priyank Gaur, and Aditya N. Panda
Chemical Physics Letters, 692, 152-159.
2016
In-silico investigation of optical and electronic properties of heterocyclic conjugated polymers
Harikrishna Sahu
Doctoral dissertation, Indian Institute of Technology Guwahati.
2015
Helical and Nonhelical Structures of Vinylene- and Azomethine-Linked Heterocyclic Oligomers: A Computational Study of Conformation-Dependent Optoelectronic Properties
Harikrishna Sahu and Aditya N. Panda
Journal of Physical Chemistry C, 119, 22855-22865.
Structure and optoelectronic properties of helical pyridine-furan, pyridine-pyrrole and pyridine-thiophene oligomers
Harikrishna Sahu, Shashwat Gupta, Priyank Gaur, and Aditya N. Panda
Physical Chemistry Chemical Physics, 17, 20647-20657.
2014
Computational investigation of charge injection and transport properties of a series of thiophene-pyrrole based oligo-azomethines
Harikrishna Sahu and Aditya N. Panda
Physical Chemistry Chemical Physics, 16, 8563-8574.
2013
Computational study on the effect of substituents on the structural and electronic properties of thiophene-pyrrole-based pi-conjugated oligomers
Harikrishna Sahu and Aditya N. Panda
Macromolecules, 46, 844-855.