Busk, Jonas https://orcid.org/0000-0003-2502-1679
Bjørn Jørgensen, Peter https://orcid.org/0000-0003-4404-7276
Bhowmik, Arghya https://orcid.org/0000-0003-3198-5116
Schmidt, Mikkel N https://orcid.org/0000-0001-6927-8869
Winther, Ole https://orcid.org/0000-0002-1966-3205
Vegge, Tejs https://orcid.org/0000-0002-1484-0284
Funding for this research was provided by:
Novo Nordisk Fonden (NNF19OC0057822)
Horizon 2020 Framework Programme (957189)
Article Title: Calibrated uncertainty for molecular property prediction using ensembles of message passing neural networks
Journal Title: Machine Learning: Science and Technology
Article Type: paper
Copyright Information: © 2021 The Author(s). Published by IOP Publishing Ltd
Publication dates
Date Received: 2021-11-03
Date Accepted: 2021-11-30
Online publication date: 2021-12-22