Be aware of error measures. Further studies on validation of predictive QSAR models

Advantages of the mean absolute error (MAE) over the root mean square error (RMSE) in assessing average model performance

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Root mean square error (RMSE) or mean absolute error (MAE)? – Arguments against avoiding RMSE in the literature

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Beware of q2!

Alexander Golbraikh, Alexander Tropsha · Journal of Molecular Graphics and Modelling · 2002 · 3.7K citations

Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient

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Pharmacy, Medicinal Chemistry, Drug Design +11

Beware of <i>R</i>²: Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models

David Alexánder, Alexander Tropsha, David A. Winkler · Journal of Chemical Information and Modeling · 2015 · 736 citations

Business, Biostatistics, Performance Measurement +16