Why is nested cross-validation relevant when comparing QSAR models and hyperparameters?

Question

Answer

The inner loop avoids retraining models, which is necessary because QSAR training is usually too computationally expensive.

Answer

The inner loop selects models or hyperparameters, while the outer loop estimates performance on data not used for that selection.

Answer

The outer loop selects molecular features using the full dataset, while the inner loop reports the best test-set score.

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