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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