Table 2.

The comparison of Mol-GDL with SOTAs on six commonly used datasets, which contain only region tasks on molecular properties

	RMSE			MAE
Dataset	ESOL	FreeSolv	Lipo	QM7	QM8	QM9
No. molecules	1,128	642	4,200	6,830	21,786	133,885
No. average atoms	${26}_{\left(13\right)}$	${18}_{\left(7\right)}$	${49}_{\left(15\right)}$	${16}_{\left(3\right)}$	${16}_{\left(3\right)}$	${18}_{\left(3\right)}$
No. tasks	1	1	1	1	12	12
D-MPNN36	${1.050}_{\left(0.008\right)}$	${2.082}_{\left(0.082\right)}$	${0.683}_{\left(0.016\right)}$	${103.5}_{\left(8.6\right)}$	${0.0190}_{\left(0.0001\right)}$	${0.00814}_{\left(0.00001\right)}$
AttentiveFP37	${0.877}_{\left(0.029\right)}$	${2.073}_{\left(0.183\right)}$	${0.721}_{\left(0.001\right)}$	${72.0}_{\left(2.7\right)}$	${0.0179}_{\left(0.0001\right)}$	${0.00812}_{\left(0.00001\right)}$
${\mathrm{N}-\text{Gram}}_{RF}$38	${1.074}_{\left(0.107\right)}$	${2.688}_{\left(0.085\right)}$	${0.812}_{\left(0.028\right)}$	${92.8}_{\left(4.0\right)}$	${0.0236}_{\left(0.0006\right)}$	${0.01037}_{\left(0.00016\right)}$
${\mathrm{N}-\text{Gram}}_{XGB}$38	${1.083}_{\left(0.082\right)}$	${5.061}_{\left(0.744\right)}$	${2.072}_{\left(0.030\right)}$	${81.9}_{\left(1.9\right)}$	${0.0215}_{\left(0.0005\right)}$	${0.00964}_{\left(0.00031\right)}$
PretrainGNN39	${1.100}_{\left(0.006\right)}$	${2.764}_{\left(0.002\right)}$	${0.739}_{\left(0.003\right)}$	${113.2}_{\left(0.6\right)}$	${0.0200}_{\left(0.0001\right)}$	${0.00922}_{\left(0.00004\right)}$
${\text{GROVE}}_{base}$40	${0.983}_{\left(0.090\right)}$	${2.176}_{\left(0.052\right)}$	${0.817}_{\left(0.008\right)}$	${94.5}_{\left(3.8\right)}$	${0.0218}_{\left(0.0004\right)}$	${0.00984}_{\left(0.00055\right)}$
${\text{GROVE}}_{large}$40	${0.895}_{\left(0.017\right)}$	${2.272}_{\left(0.051\right)}$	${0.823}_{\left(0.010\right)}$	${92.0}_{\left(0.9\right)}$	${0.0224}_{\left(0.0003\right)}$	${0.00986}_{\left(0.00025\right)}$
GEM41	${0.798}_{\left(0.029\right)}$	${1.877}_{\left(0.094\right)}$	${\mathbf{0.660}}_{\left(0.008\right)}$	${\mathbf{58.9}}_{\left(0.8\right)}$	${\mathbf{0.0171}}_{\left(0.0001\right)}$	${\mathbf{0.00746}}_{\left(0.00001\right)}$
Mol-GDL	${\mathbf{0.798}}_{\left(0.024\right)}$	${\mathbf{1.809}}_{\left(0.100\right)}$	${0.779}_{\left(0.007\right)}$	${62.2}_{\left(0.4\right)}$	${0.0205}_{\left(0.0001\right)}$	${0.00952}_{\left(0.00013\right)}$

Note that the subindex indicates standard deviation values. Bolding indicates best results.