Menu

Javascript is not activated in your browser. This website needs javascript activated to work properly.
You are here

Assessment of uncertainty in chemical models by Bayesian probabilities: Why, when, how?

Author:
  • Ullrika Sahlin
Publishing year: 2015
Language: English
Pages: 583-594
Publication/Series: Journal of Computer-Aided Molecular Design
Volume: 29
Issue: 7
Document type: Journal article
Publisher: Kluwer

Abstract english

A prediction of a chemical property or activity is subject to uncertainty. Which type of uncertainties to consider, whether to account for them in a differentiated manner and with which methods, depends on the practical context. In chemical modelling, general guidance of the assessment of uncertainty is hindered by the high variety in underlying modelling algorithms, high-dimensionality problems, the acknowledgement of both qualitative and quantitative dimensions of uncertainty, and the fact that statistics offers alternative principles for uncertainty quantification. Here, a view of the assessment of uncertainty in predictions is presented with the aim to overcome these issues. The assessment sets out to quantify uncertainty representing error in predictions and is based on probability modelling of errors where uncertainty is measured by Bayesian probabilities. Even though well motivated, the choice to use Bayesian probabilities is a challenge to statistics and chemical modelling. Fully Bayesian modelling, Bayesian meta-modelling and bootstrapping are discussed as possible approaches. Deciding how to assess uncertainty is an active choice, and should not be constrained by traditions or lack of validated and reliable ways of doing it.

Keywords

  • Earth and Related Environmental Sciences

Other

Published
  • ISSN: 1573-4951
Ullrika Sahlin in Lundagård
E-mail: ullrika.sahlin [at] cec.lu.se

Researcher

Centre for Environmental and Climate Research (CEC)

+46 46 222 68 31

+46 73 827 44 32

E-D340

50

Read more on the blog

The 3rd Nordic Chapter Risk conference in Finland – Call for abstracts

2017-07-13
The Nordic Chapter of the Society for Risk Analysis (SRA) invites abstracts to the 3rd conference which will be held at Aalto University, Es…

The Bayes@ concept

2017-06-28
Bayes@: Approachable mini conferences on applied Bayesian statistics A Bayes@ mini-conference is a (more or less) local one day event bring …

Seminar Sept 19th

2017-06-27
On Sept 19th 2017 between 15 and 17 the BECC action group: Evidence relying on simulation models and expert judgment is arranging a seminar …

Centre for Environmental and Climate Research, CEC

Sölvegatan 37
223 62 Lund, Sweden

Visiting address
The Ecology building, Sölvegatan 37, Lund