@article{calibrateduncertaintyformolecularpropert,
  title = {Calibrated Uncertainty for Molecular Property Prediction using Ensembles of Message Passing Neural Networks},
  author = {Jonas Busk and Peter Bjørn Jørgensen and Arghya Bhowmik and Mikkel N. Schmidt and Ole Winther and Tejs Vegge},
  year = {2021},
  eprint = {2107.06068},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2107.06068v2},
}