Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Fast and Accurate Uncertainty Estimation in Chemical Machine Learning
 
research article

Fast and Accurate Uncertainty Estimation in Chemical Machine Learning

Willatt, Michael J.  
•
Musil, Félix  
•
Ceriotti, Michele  
Show more
2019
Journal of Chemical Theory and Computation

We present a scheme to obtain an inexpensive and reliable estimate of the uncertainty associated with the predictions of a machine-learning model of atomic and molecular properties. The scheme is based on resampling, with multiple models being generated based on subsampling of the same training data. The accuracy of the uncertainty prediction can be benchmarked by maximum likelihood estimation, which can also be used to correct for correlations between resampled models and to improve the performance of the uncertainty estimation by a cross-validation procedure. In the case of sparse Gaussian Process Regression models, this resampled estimator can be evaluated at negligible cost. We demonstrate the reliability of these estimates for the prediction of molecular and materials energetics and for the estimation of nuclear chemical shieldings in molecular crystals. Extension to estimate the uncertainty in energy differences, forces, or other correlated predictions is straightforward. This method can be easily applied to other machine-learning schemes and will be beneficial to make data-driven predictions more reliable and to facilitate training-set optimization and active-learning strategies.

  • Details
  • Metrics
Type
research article
DOI
10.1021/acs.jctc.8b00959
Web of Science ID

WOS:000458937600009

Author(s)
Willatt, Michael J.  
Musil, Félix  
Ceriotti, Michele  
Langovoy, Mikhail A.  
Date Issued

2019

Published in
Journal of Chemical Theory and Computation
Volume

15

Issue

2

Start page

906

End page

915

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
FunderGrant Number

H2020

ERC 677013-HBMAP

Available on Infoscience
November 19, 2019
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/163203
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés