Machine Learning
Publications
Decoding Temperature-Dependent Conformer Populations and Dipole Moments in Liquid Ethylene Glycol with Classical and Machine-Learned Potentials, Anjali Gaur, Nikhil V.S. Avula, Sundaram Balasubramanian, Journal of Chemical Theory and Computation.
Slowly quenched, high pressure glassy B2O3 at DFT accuracy, Debendra Meher, Nikhil V. S. Avula, S. Balasubramanian, The Journal of Chemical Physics, 162, 044503 (2025).
Building robust machine learning models for small chemical science data: the case of shear viscosity of fluids, N.V.S. Avula, S.K. Veesam, S. Behera, and S. Balasubramanian, Machine Learning: Science and Technology 3, 045032 (2022).
Understanding the Anomalous Diffusion of Water in Aqueous Electrolytes Using Machine Learned Potentials, N.V.S. Avula, M.L. Klein and S. Balasubramanian, Journal of Physical Chemistry Letters, 14, 9500-9507 (2023).
