Table 6. Comparison of the Cross Validated Model Performance due to the Inclusion of Different Types of Features in the MDM and GNN Models^a.

model	features	R2	RMSE	Spearman
MDM	DFTb	0.68 ± 0.02	1.23 ± 0.02	0.79 ± 0.01
	Mol.b	0.79±0.02	0.99±0.02	0.88±0.01
	Mol. + DFTb	0.79±0.02	0.99±0.02	0.88±0.01
MDM	2Dc	0.77±0.01	1.08±0.02	0.88±0.01
	3Dc	0.39 ± 0.01	1.76 ± 0.03	0.61 ± 0.01
	2D + 3Dc	0.77±0.01	1.08±0.03	0.88±0.01
	2D + 3Datom-typec	0.76 ± 0.01	1.10 ± 0.03	0.88 ± 0.01
MDM	w/o MPb	0.79 ± 0.01	1.04 ± 0.02	0.89 ± 0.00
	with MPb	0.79 ± 0.01	1.03 ± 0.02	0.89 ± 0.01
MDM	w/o WSb	0.79 ± 0.01	0.96 ± 0.04	0.89 ± 0.01
	with WSb	0.79 ± 0.01	0.96 ± 0.03	0.89 ± 0.00
GNN	w/o 3D coordinatesb	0.73±0.01	1.15±0.05	0.86±0.01
	with 3D coordinatesb	0.71 ± 0.01	1.20 ± 0.04	0.85 ± 0.00
MetaLayer	2Dc	0.74±0.02	1.16 ± 0.04	0.87±0.00
	3Dc	0.71 ± 0.03	1.20 ± 0.07	0.85 ± 0.02
	2D + 3Dc	0.74±0.02	1.15±0.04	0.87±0.00

^a2D denotes 743 2D descriptors and 59 molecular fragments. 3D denotes 37 3D descriptors. 3D_atom-type denotes 3D descriptors containing atom type information. MP and WS represent melting point and Sterimol parameters.

^bObtained using the entire data set.

^cObtained using the molecules for which the relevant descriptors were available or able to be calculated.