Uncertainty Estimation for Molecules: Desiderata and Methods

Uncertainty Estimation for Molecules: Desiderata and Methods

20 June 2023

Tom Wollschlager

Bertrand Charpentier

Mohamed Amine Ketata

Stephan Günnemann

Papers citing "Uncertainty Estimation for Molecules: Desiderata and Methods"

7 / 7 papers shown

Title
Uncertainty Quantification for Machine Learning in Healthcare: A Survey L. J. L. Lopez Shaza Elsharief Dhiyaa Al Jorf Firas Darwish Congbo Ma Farah E. Shamout 23 0 0 04 May 2025
Uncertainty in Graph Neural Networks: A Survey Fangxin Wang Yuqing Liu Kay Liu Yibo Wang Sourav Medya Philip S. Yu AI4CE 40 8 0 11 Mar 2024
SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects Oliver T. Unke Stefan Chmiela M. Gastegger Kristof T. Schütt H. E. Sauceda K. Müller 142 242 0 01 May 2021
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
Simple and Scalable Predictive Uncertainty Estimation using Deep Ensembles Balaji Lakshminarayanan Alexander Pritzel Charles Blundell UQCV BDL 268 5,635 0 05 Dec 2016
Dropout as a Bayesian Approximation: Representing Model Uncertainty in Deep Learning Y. Gal Zoubin Ghahramani UQCV BDL 247 9,042 0 06 Jun 2015
Dynamic Bayesian Combination of Multiple Imperfect Classifiers Edwin Simpson Stephen J. Roberts Ioannis Psorakis Arfon M. Smith 37 142 0 08 Jun 2012