Be aware of overfitting by hyperparameter optimization!

Table 5 Comparison of cuRMSE for “Cure” datasets

	Published results from Ref. [10]		Results from Table 4 re-calculated using cuRMSE
dataset	ChemProp	AttFP	ChemProp	AttFP
AQUA	0.54 ± 0.04	0.58 ± 0.02	0.50 ± 0.02^a	0.52 ± 0.02
PHYSP*	0.52 ± 0.02	0.55 ± 0.01	0.57 ± 0.01	0.59 ± 0.01
ESOL	0.51 ± 0.05	0.59 ± 0.02	0.54 ± 0.02	0.54 ± 0.02
OCHEM	0.52 ± 0.02	0.60 ± 0.01	0.54 ± 0.01	0.55 ± 0.01
AQSOL	0.52 ± 0.01	0.59 ± 0.01	0.52 ± 0.01	0.53 ± 0.01
CHEMBL	0.50 ± 0.01	n.a	0.45 ± 0.01	0.48 ± 0.01

^aSmaller RMSE errors for pairwise comparison of values obtained for the same method are highlighted in bold. *Results for the PHYSP set were excluded from the analysis due to possible errors in the data curation procedure and reported values

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