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Graph Neural Network Interatomic Potential Ensembles with Calibrated
  Aleatoric and Epistemic Uncertainty on Energy and Forces

Graph Neural Network Interatomic Potential Ensembles with Calibrated Aleatoric and Epistemic Uncertainty on Energy and Forces

10 May 2023
Jonas Busk
Mikkel N. Schmidt
Ole Winther
Tejs Vegge
Peter Bjørn Jørgensen
ArXivPDFHTML

Papers citing "Graph Neural Network Interatomic Potential Ensembles with Calibrated Aleatoric and Epistemic Uncertainty on Energy and Forces"

2 / 2 papers shown
Title
Evaluation of uncertainty estimations for Gaussian process regression based machine learning interatomic potentials
Evaluation of uncertainty estimations for Gaussian process regression based machine learning interatomic potentials
Matthias Holzenkamp
Dongyu Lyu
Ulrich Kleinekathöfer
Peter Zaspel
37
0
0
10 Jan 2025
Stratification of uncertainties recalibrated by isotonic regression and
  its impact on calibration error statistics
Stratification of uncertainties recalibrated by isotonic regression and its impact on calibration error statistics
P. Pernot
14
4
0
08 Jun 2023
1