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Theoretical and Computational Chemistry Series
Knowledge-based Expert Systems in Chemistry: Artificial Intelligence in Decision Making
Hardback ISBN:
978-1-78801-471-7
PDF ISBN:
978-1-78801-618-6
EPUB ISBN:
978-1-78801-742-8
Special Collection:
2019 ebook collection
No. of Pages:
284
Publication date:
07 Feb 2019
Book Chapter
Chapter 21: Evaluation of Knowledge-based Systems
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Published:07 Feb 2019
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Special Collection: 2019 ebook collection
Citation
Knowledge-based Expert Systems in Chemistry: Artificial Intelligence in Decision Making, The Royal Society of Chemistry, 2nd edn, 2019, ch. 21, pp. 258-268.
Download citation file:
The evaluation of computer models driven by chemical substructures is problematic. The OECD has published guidelines intended to ensure that models can at least be reconstructed and their predictions repeated at different sites. Cooper statistics, the usual metrics for comparing the performance of different prediction models are described, They are designed for binary predictions and so there are problems using them for numerical or categorical predictions. An alternative metric, veracity, is described.
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