Table 1 QSAR interpretation approaches
| ML-dependent | ML-agnostic | |
|---|---|---|
| Feature-based |
Regression coefficients Rule extraction Layer-wise relevance propagation (LRP) CAM, GRAD-CAM |
Sensitivity analysis Partial derivatives Feature importance by permutation Integrated gradients Shapley sampling values |
| Structural | Attention weights of attention-based (graph) neural networks |
Universal approach of structural Interpretation Similarity maps Computational matched molecular pairs/series |