Bhupalee Kalita

Zero to Three — United States

Materials Science · Physical Sciences

8h-index510citations17works5.52yr avg
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Research Topics

Machine Learning in Materials Science(10), Computational Drug Discovery Methods(4), Advanced Chemical Physics Studies(3), Quantum many-body systems(2), Electron and X-Ray Spectroscopy Techniques(2)

Publications17 total

AIMNet2‐NSE: A Transferable Reactive Neural Network Potential for Open‐Shell Chemistry
Angewandte Chemie International Edition·2025· 1 citedOpen Access
AIMNet2‐NSE: A Transferable Reactive Neural Network Potential for Open‐Shell Chemistry
Angewandte Chemie·2025Open Access
AIMNet2-NSE: A Transferable Reactive Neural Network Potential for Open-Shell Chemistry
2025· 2 citedOpen Access
A Triple Penalty for Women Entrepreneurs? A University and Field Experiment of STEM Pitches Using AI
Academy of Management Proceedings·2025
AnEEG: leveraging deep learning for effective artifact removal in EEG data
Scientific Reports·2024· 25 citedOpen Access
<i>De novo</i> molecule design towards biased properties <i>via</i> a deep generative framework and iterative transfer learning
Digital Discovery·2024· 5 citedOpen Access
Author response for "&lt;i&gt;De novo&lt;/i&gt; molecule design towards biased properties &lt;i&gt;via&lt;/i&gt; a deep generative framework and iterative transfer learning"
2023
Seven useful questions in density functional theory
Letters in Mathematical Physics·2023· 15 cited
Seven Useful Questions in Density Functional Theory
arXiv (Cornell University)·2022· 1 citedOpen Access
Machine learning and density functional theory
Nature Reviews Physics·2022· 109 citedOpen Access
How Well Does Kohn–Sham Regularizer Work for Weakly Correlated Systems?
The Journal of Physical Chemistry Letters·2022· 10 citedOpen Access
Roadmap on Machine learning in electronic structure
Electronic Structure·2022· 175 citedOpen Access
Using Machine Learning to Find New Density Functionals
arXiv (Cornell University)·2021Open Access
Generalizability of density functionals learned from differentiable programming on weakly correlated spin-polarized systems
arXiv (Cornell University)·2021Open Access
Learning to Approximate Density Functionals
Accounts of Chemical Research·2021· 98 cited
Dual delivery of chloramphenicol and essential oil by poly-ε-caprolactone–Pluronic nanocapsules to treat MRSA-Candida co-infected chronic burn wounds
RSC Advances·2017· 38 citedOpen Access
Protective Effect of Bioactivity Guided Fractions of Ziziphus jujuba Mill. Root Bark against Hepatic Injury and Chronic Inflammation via Inhibiting Inflammatory Markers and Oxidative Stress
Frontiers in Pharmacology·2016· 31 citedOpen Access

Frequent Co-authors

Kieron Burke(8), Olexandr Isayev(6), Ryan Pederson(5), Li Li(3), R.I. Zubatyuk(3), Dylan M. Anstine(3), Maike Bergeler(3), Volker Settels(3), Conrad Stork(3), Sebastian Spicher(3), Sanjeeb Kalita(2), Raghuram Kandimalla(2), Kasturi Kalita(2), Jibon Kotoky(2), Steven Crisostomo(2), Antonio C. Cancio(2), Kiril Datchev(2), Adam Wasserman(2), Suhwan Song(2), Kianoosh Sattari(2)