Rohit Batra

Argonne National Laboratory — United States

Materials Science · Physical Sciences

30h-index6.2kcitations106works4.12yr avg
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Research Topics

Machine Learning in Materials Science(56), Computational Drug Discovery Methods(17), X-ray Diffraction in Crystallography(14), Ferroelectric and Negative Capacitance Devices(12), MXene and MAX Phase Materials(9)

Publications106 total

Automated Extraction of Multicomponent Alloy Data Using Large Language Models for Sustainable Design
ArXiv.org·2026Open Access
Automated Extraction of Multicomponent Alloy Data Using Large Language Models for Sustainable Design
arXiv (Cornell University)·2026Open Access
Prediction of new Ti-N phases using machine learned interatomic potential
Computational Materials Science·2026
Sustainable Materials Discovery in the Era of Artificial Intelligence
arXiv (Cornell University)·2026Open Access
Sustainable Materials Discovery in the Era of Artificial Intelligence
ArXiv.org·2026Open Access
Physically interpretable interatomic potentials via symbolic regression and reinforcement learning
npj Computational Materials·2026Open Access
Active Learning Guided Computational Discovery of 2D Materials with Large Spin Hall Conductivity
ArXiv.org·2025Open Access
Active Learning Guided Computational Discovery of 2D Materials with Large Spin Hall Conductivity
arXiv (Cornell University)·2025Open Access
PURE: policy-guided unbiased REpresentations for structure-constrained molecular generation
Journal of Cheminformatics·2025Open Access
TransChem: A hybrid transformer and cheminformatics based framework for enhanced polymer informatics
Materials Today Communications·2025
Prediction of Mechanical Properties and Thermodynamic Stability of Ti-N system using MTP Interatomic Potential
arXiv (Cornell University)·2025Open Access
Discovery of unconventional and nonintuitive self-assembling peptide materials using experiment-driven machine learning
Science Advances·2025· 7 citedOpen Access
Enhancing Experimental Efficiency in Materials Design: A Comparative Study of Taguchi and Machine Learning Methods
arXiv (Cornell University)·2025Open Access
PURE: Policy-guided Unbiased REpresentations for structure-constrained molecular generation
2025Open Access
Magnetic Frameworks and Non‐Magnetic Dopants: A Novel Strategy for Enhancing Thermoelectric Efficiency in Manganese Telluride – Mechanistic Insights into Charge Carrier Dynamics and Phonon Transport
Small·2025· 3 cited
Probing phonon anharmonicity of multilayer <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi mathvariant="normal">T</mml:mi><mml:msub><mml:mi mathvariant="normal">i</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">C</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>T</mml:mi><mml:mi>x</mml:mi></mml:msub></mml:mrow></mml:math> (<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>T</mml:mi></mml:mrow></mml:math>: OH, O, or F) MXene through temperature- and pressure-dependent Raman studies
Physical review. B./Physical review. B·2025· 4 cited
Autonomous platform for solution processing of electronic polymers
Nature Communications·2025· 36 citedOpen Access
Reusability report: Deep learning-based analysis of images and spectroscopy data with AtomAI
Nature Machine Intelligence·2025· 8 cited
Polymer Property Prediction Using Machine Learning
Challenges and advances in computational chemistry and physics·2025· 3 cited
Machine learning enabled discovery of superhard and ultrahard carbon polymorphs
Computational Materials Science·2024· 3 cited
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Frequent Co-authors

Rampi Ramprasad(29), Chiho Kim(12), Tran Doan Huan(12), Subramanian K. R. S. Sankaranarayanan(11), Lihua Chen(10), Henry Chan(8), Anand Chandrasekaran(7), James Chapman(6), Mathew J. Cherukara(6), Bernd Giese(6), Troy D. Loeffler(5), George A. Rossetti(4), Sukriti Manna(4), Ghanshyam Pilania(3), Deepak Kamal(3), Shruti Venkatram(3), Jordan P. Lightstone(3), H. Christopher Fry(3), Ganesh Kamath(3), Arun Mannodi‐Kanakkithodi(2)