Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles

2 May 2023

Papers citing "Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles"

3 / 3 papers shown

Title
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials Simon L. Batzner Albert Musaelian Lixin Sun Mario Geiger J. Mailoa M. Kornbluth N. Molinari Tess E. Smidt Boris Kozinsky 188 1,218 0 08 Jan 2021
Differentiable Molecular Simulations for Control and Learning Wujie Wang Simon Axelrod Rafael Gómez-Bombarelli AI4CE 91 49 0 27 Feb 2020
Simple and Scalable Predictive Uncertainty Estimation using Deep Ensembles Balaji Lakshminarayanan Alexander Pritzel Charles Blundell UQCV BDL 268 5,635 0 05 Dec 2016