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 |