1 citations · 2 across the 3 of their papers we have counts for
3 papers
Systematic Improvement of Empirical Energy Functions in the Era of Machine Learning
Mike Devereux, Eric D. Boittier, Markus Meuwly
The impact of targeted replacement of individual terms in empirical force fields is quantitatively assessed for pure water, dichloromethane (DCM), and solvated K and Cl ion…
Uncertainty quantification for predictions of atomistic neural networks
Luis Itza Vazquez-Salazar, Eric D. Boittier, M. Meuwly
The value of uncertainty quantification on predictions for trained neural networks (NNs) on quantum chemical reference data is quantitatively explored. For this, the architecture o…
Molecular Dynamics with Conformationally Dependent, Distributed Charges
Eric D. Boittier, Mike Devereux, Markus Meuwly
Accounting for geometry-induced changes in the electronic distribution in molecular simulation is important for capturing effects such as charge flow, charge anisotropy and polariz…