Calibrated Uncertainty for Molecular Property Prediction using Ensembles of Message Passing Neural Networks

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Authors: Jonas Busk; Peter Bjørn Jørgensen; Arghya Bhowmik; Mikkel N. Schmidt; Ole Winther; Tejs Vegge

Journal title: Machine Learning: Science and Technology

Journal number: 3

Journal publisher: IOP

Published year: 2022

Published pages: 015012

DOI identifier: 10.1088/2632-2153/ac3eb3

ISSN: 2632-2153