Interpretable machine learning with tree-based shapley additive explanations: Application to metabolomics datasets for binary classification

Olatomiwa O Bifarin

PLOS ONE, 2023, vol. 18, issue 5, 1-21

Abstract: Machine learning (ML) models are used in clinical metabolomics studies most notably for biomarker discoveries, to identify metabolites that discriminate between a case and control group. To improve understanding of the underlying biomedical problem and to bolster confidence in these discoveries, model interpretability is germane. In metabolomics, partial least square discriminant analysis (PLS-DA) and its variants are widely used, partly due to the model’s interpretability with the Variable Influence in Projection (VIP) scores, a global interpretable method. Herein, Tree-based Shapley Additive explanations (SHAP), an interpretable ML method grounded in game theory, was used to explain ML models with local explanation properties. In this study, ML experiments (binary classification) were conducted for three published metabolomics datasets using PLS-DA, random forests, gradient boosting, and extreme gradient boosting (XGBoost). Using one of the datasets, PLS-DA model was explained using VIP scores, while one of the best-performing models, a random forest model, was interpreted using Tree SHAP. The results show that SHAP has a more explanation depth than PLS-DA’s VIP, making it a powerful method for rationalizing machine learning predictions from metabolomics studies.

Date: 2023
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
https://journals.plos.org/plosone/article?id=10.1371/journal.pone.0284315 (text/html)
https://journals.plos.org/plosone/article/file?id= ... 84315&type=printable (application/pdf)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:plo:pone00:0284315

DOI: 10.1371/journal.pone.0284315

Access Statistics for this article

More articles in PLOS ONE from Public Library of Science
Bibliographic data for series maintained by plosone ().