Table 4.

$E_{\mathrm{sML}}^{\mathrm{CC}}$ MAEs (kcal mol⁻¹) for combinations of molecular datasets evaluated on the resorcinol test set.

	Resorcinol	Resorcinol phenol	Resorcinol phenol benzene
nDFT	0.99	0.49	0.53
$n_{\mathrm{sML}}^{\mathrm{DFT}}$	1.37	1.04	0.70
$n_{\mathrm{sML}-\mathrm{c}}^{\mathrm{DFT}}$	n/a	0.69	0.71

n/a not applicable