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"

6 / 6 papers shown

Title
Leveraging Active Subspaces to Capture Epistemic Model Uncertainty in Deep Generative Models for Molecular Design A. N. M. N. Abeer Sanket R. Jantre Nathan M. Urban Byung-Jun Yoon 55 1 0 30 Apr 2024
Recalibration of Aleatoric and Epistemic Regression Uncertainty in Medical Imaging M. Laves Sontje Ihler J. F. Fast L. Kahrs T. Ortmaier OOD UQCV BDL 40 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 260 1,787 0 02 Mar 2017
Simple and Scalable Predictive Uncertainty Estimation using Deep Ensembles Balaji Lakshminarayanan Alexander Pritzel Charles Blundell UQCV BDL 276 5,683 0 05 Dec 2016
Bayesian Convolutional Neural Networks with Bernoulli Approximate Variational Inference Y. Gal Zoubin Ghahramani UQCV BDL 207 745 0 06 Jun 2015
Dropout as a Bayesian Approximation: Representing Model Uncertainty in Deep Learning Y. Gal Zoubin Ghahramani UQCV BDL 287 9,156 0 06 Jun 2015