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Table 1 QSAR interpretation approaches

From: Benchmarks for interpretation of QSAR models

  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