Enhanced sampling of robust molecular datasets with uncertainty-based collective variables

6 February 2024

Papers citing "Enhanced sampling of robust molecular datasets with uncertainty-based collective variables"

5 / 5 papers shown

Title
Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles Aik Rui Tan S. Urata Samuel Goldman Johannes C. B. Dietschreit Rafael Gómez-Bombarelli BDL 24 41 0 02 May 2023
Hyperactive Learning (HAL) for Data-Driven Interatomic Potentials Cas van der Oord Matthias Sachs D. P. Kovács Christoph Ortner Gábor Csányi 36 64 0 09 Oct 2022
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 5,660 0 05 Dec 2016
Dropout as a Bayesian Approximation: Representing Model Uncertainty in Deep Learning Y. Gal Zoubin Ghahramani UQCV BDL 247 9,134 0 06 Jun 2015