Uncertainty Quantification for Molecular Property Predictions with Graph Neural Architecture Search

19 July 2023

Papers citing "Uncertainty Quantification for Molecular Property Predictions with Graph Neural Architecture Search"

5 / 5 papers shown

Title
Recalibration of Aleatoric and Epistemic Regression Uncertainty in Medical Imaging M. Laves Sontje Ihler J. F. Fast L. Kahrs T. Ortmaier OOD UQCV BDL 30 29 0 26 Apr 2021
MoleculeNet: A Benchmark for Molecular Machine Learning Zhenqin Wu Bharath Ramsundar Evan N. Feinberg Joseph Gomes C. Geniesse Aneesh S. Pappu K. Leswing Vijay S. Pande OOD 162 1,775 0 02 Mar 2017
Simple and Scalable Predictive Uncertainty Estimation using Deep Ensembles Balaji Lakshminarayanan Alexander Pritzel Charles Blundell UQCV BDL 268 5,652 0 05 Dec 2016
Bayesian Convolutional Neural Networks with Bernoulli Approximate Variational Inference Y. Gal Zoubin Ghahramani UQCV BDL 197 742 0 06 Jun 2015
Dropout as a Bayesian Approximation: Representing Model Uncertainty in Deep Learning Y. Gal Zoubin Ghahramani UQCV BDL 247 9,109 0 06 Jun 2015