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"

12 / 12 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 110 0 0 04 May 2025
AUGUR, A flexible and efficient optimization algorithm for identification of optimal adsorption sites I. Kouroudis Poonam Neel Misciaci Felix Mayr Leon Müller Zhaosu Gu A. Gagliardi 29 0 0 24 Sep 2024
Uncertainty Quantification on Graph Learning: A Survey Chao Chen Chenghua Guo Rui Xu Xiangwen Liao Xi Zhang Sihong Xie Hui Xiong Mohit Bansal AI4CE 37 1 0 23 Apr 2024
Uncertainty in Graph Neural Networks: A Survey Fangxin Wang Yuqing Liu Kay Liu Yibo Wang Sourav Medya Philip S. Yu AI4CE 48 8 0 11 Mar 2024
On Representing Electronic Wave Functions with Sign Equivariant Neural Networks Nicholas Gao Stephan Günnemann 36 2 0 08 Mar 2024
LTAU-FF: Loss Trajectory Analysis for Uncertainty in Atomistic Force Fields Joshua A. Vita Amit Samanta Fei Zhou Vincenzo Lordi 25 2 0 01 Feb 2024
MUBen: Benchmarking the Uncertainty of Molecular Representation Models Yinghao Li Lingkai Kong Yuanqi Du Yue Yu Yuchen Zhuang Wenhao Mu Chao Zhang 32 9 0 14 Jun 2023
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 177 246 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 221 1,240 0 08 Jan 2021
Simple and Scalable Predictive Uncertainty Estimation using Deep Ensembles Balaji Lakshminarayanan Alexander Pritzel Charles Blundell UQCV BDL 276 5,661 0 05 Dec 2016
Dropout as a Bayesian Approximation: Representing Model Uncertainty in Deep Learning Y. Gal Zoubin Ghahramani UQCV BDL 285 9,138 0 06 Jun 2015
Dynamic Bayesian Combination of Multiple Imperfect Classifiers Edwin Simpson Stephen J. Roberts Ioannis Psorakis Arfon M. Smith 55 144 0 08 Jun 2012