From: OWSum: algorithmic odor prediction and insight into structure-odor relationships
Feature selection | Weighting factor ai,j for OWSum or mlKNN | Overall accuracy (%)a | Predicted accuracy (%)a | Non- predictable molecules (%) | Mean ROC AUC (underestimated)a | Mean ROC AUC (overestimated)a | Mean MCC (underestimated)a | Mean MCC (overestimated)a |
---|---|---|---|---|---|---|---|---|
 |  | Five-fold cross-validation | ||||||
- | Same- weighted | 46.8 | 46.8 | 0 | 0.62 | 0.67 | 0.24 | 0.40 |
idf | Same-weighted | 56.3 | 58.1 | 3.2 | 0.66 | 0.77 | 0.32 | 0.47 |
idf | Tf-idf-weighted | 75.0 | 77.6 | 3.2 | 0.75 | 0.81 | 0.47 | 0.63 |
idf | Tf-idf-weighted ∙ 1/Pr(F|C)b | 68.8 | 71.4 | 3.2 | 0.71 | 0.76 | 0.41 | 0.57 |
idf | Tf-idf-weighted ∙ 1/Pr(F|C) Pr(C|F)b | 64.1 | 66.6 | 3.2 | 0.70 | 0.75 | 0.38 | 0.54 |
- | mlKNN | 69.0 | 69.0 | 0 | 0.77 | 0.82 | 0.53 | 0.62 |
idf | mlKNN | 61.2 | 61.2 | 0 | 0.74 | 0.79 | 0.48 | 0.55 |