Prachi Gupta
NESAP for learning postdoc
National Energy Research Scientific Computing Center (NERSC)
Science Engagement & Workflows Dept.
Data & AI Services Group
Recent Publications
Scalable learning of potentials to predict time-dependent Hartree–Fock dynamics
Authors: Bhat, HS; Gupta, P; Isborn, CM
December 2024
Elucidating the Role of Hydrogen Bonding in the Optical Spectroscopy of the Solvated Green Fluorescent Protein Chromophore: Using Machine Learning to Establish the Importance of High-Level Electronic Structure
Authors: Chen, MS; Mao, Y; Snider, A; Gupta, P; Montoya-Castillo, A; Zuehlsdorff, TJ
July 2023, Journal of Physical Chemistry Letters
Statistical learning for predicting density–matrix‐based electron dynamics
Authors: Gupta, P; Bhat, HS; Ranka, K; Isborn, CM
December 2022, Stat
Two-Dimensional Electronic Spectroscopy in the Condensed Phase Using Equivariant Transformer Accelerated Molecular Dynamics Simulations
Authors: Kelly, J; Hu, F; Damiani, A; Chen, MS; Snider, A; Son, M
June 2025, Journal of Physical Chemistry Letters
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