Table 6. Details on Internal BASF Data Sets^a.

category	data set	tasks	task type	no. of compounds	metric
quantum mechanics	benzene	13	regression	30,733	R2
quantum mechanics	cyclohexane	13	regression	30,733	R2
quantum mechanics	dichloromethane	13	regression	30,733	R2
quantum mechanics	DMSO	13	regression	30,733	R2
quantum mechanics	ethanol	13	regression	30,733	R2
quantum mechanics	ethyl acetate	13	regression	30,733	R2
quantum mechanics	H2O	13	regression	30,733	R2
quantum mechanics	octanol	13	regression	30,733	R2
quantum mechanics	tetrahydrofuran	13	regression	30,733	R2
quantum mechanics	toluene	13	regression	30,733	R2

^aNote: R² is the square of Pearson’s correlation coefficient.