Calculation of exact Shapley values for support vector machines with Tanimoto kernel enables model interpretation.

ABSTRACT: The support vector machine (SVM) algorithm is popular in chemistry and drug discovery. SVM models have black box character. Their predictions can be interpreted through feature weighting or the model-agnostic Shapley additive explanations (SHAP) formalism that locally approximates Shapley values (SVs) originating from game theory. We introduce an algorithm termed SV-expressed Tanimoto similarity (SVETA) for the exact calculation of SVs to explain SVM models employing the Tanimoto kernel, the gold standard for the assessment of molecular similarity. For a model system, the exact calculation of SVs is demonstrated. In an SVM-based compound classification task from drug discovery, only a limited correlation between exact SV and SHAP values is observed, prohibiting the use of approximate value

SUBMITTER: Feldmann C 

PROVIDER: S-EPMC9464958 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature