Table 4.
Summary representing mean absolute SHAP value (av|SHAP|) for the 10 most important variables.
| Variable | av|SHAP| | Description |
|---|---|---|
| SMR VSA3 | 0.088 | MOE MR VSA Descriptor 3 |
| GATS3p | 0.088 | Geary autocorrelation of lag 3 weighted by polarizability |
| PEOE VSA2 | 0.083 | MOE Charge VSA Descriptor 2 |
| SaaaC | 0.083 | Sum of aaaC |
| AATSC3se | 0.082 | Averaged and centered Moreau–Broto autocorrelation of lag 3 weighted by Sanderson EN |
| nBondsS | 0.078 | Number of single bonds in non-kekulized structure |
| AATS6dv | 0.073 | Averaged Moreau–Broto autocorrelation of lag 6 weighted by valence electrons |
| GATS6p | 0.071 | Geary coefficient of lag 6 weighted by polarizability |
| PEOE VSA9 | 0.071 | MOE Charge VSA Descriptor 9 |
| IC2 | 0.069 | 2-ordered neighborhood information content |