3 papers
physics.comp-ph2022
Uncertainty Driven Active Learning of Coarse Grained Free Energy Models
Blake R. Duschatko, Jonathan Vandermause, Nicola Molinari +1
Coarse graining techniques play an essential role in accelerating molecular simulations of systems with large length and time scales. Theoretically grounded bottom-up models are ap…
cond-mat.stat-mech2021
Salt-in-Ionic-Liquid Electrolytes: Ion Network Formation and Negative Effective Charges of Alkali Metal Cations
Michael McEldrew, Zachary A. H. Goodwin, Nicola Molinari +3
Salt-in-ionic liquid electrolytes have attracted significant attention as potential electrolytes for next generation batteries largely due to their safety enhancements over typical…
physics.comp-ph2019
Fast Neural Network Approach for Direct Covariant Forces Prediction in Complex Multi-Element Extended Systems
Jonathan P. Mailoa, Mordechai Kornbluth, Simon L. Batzner +5
Neural network force field (NNFF) is a method for performing regression on atomic structure-force relationships, bypassing expensive quantum mechanics calculation which prevents th…