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Dataset#GraphsAvg. #nodesAvg.#edgesSplit ratio#TasksTask typeMetric
QM9129,43318.018.680/10/1012RegressionMAE
ogbl-molhiv41,12725.527.580/10/101ClassificationROC-AUC
ogbl-molpcba437,92926.028.180/10/10128ClassificationAP
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MethodTest Accuracy
GCN-RNI [42]98.0±1.85
PPGN [20]50.0±0.00
1-2-3-GNN [19]50.0±0.00
3-GCN[42]99.7±0.004
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#GraphsD&D 1178MUTAG 188PROTEINS 1113PTC_MR 344ENZYMES 600
Avg. #nodes284.3217.9339.0614.2932.63
GCN GraphSAGE71.6±2.8 71.6±3.073.4±10.871.7±4.756.4±7.1 57.0±5.527.3±5.5 30.7±6.3
70.5±3.974.0±8.871.2±5.2
GIN GAT71.0±4.484.5±8.9 73.9±10.770.6±4.3 72.0±3.351.2±9.2 57.0±7.338.3±6.4 30.2±4.2
Nested GCN76.3±3.8
77.4±4.282.9±11.173.3±4.057.3±7.731.2±6.7
Nested GraphSAGE Nested GIN77.8±3.983.9±10.7 87.9±8.274.2±3.7 73.9±5.157.0±5.9 54.1±7.730.7±6.3 29.0±8.0
Nested GAT76.0±4.481.9±10.273.7±4.856.7±8.129.5±5.7
Max. improvement10.4%13.4%4.7%5.7%14.3%
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ogbg-molhiv (AUC)ogbg-molpcba (AP)
MethodValidationTestValidationTest
CCN*83.84±0.9175.99±1.1924.95±0.4224.24±0.34
GIN*84.79±0.6877.07±1.4927.98±0.2527.03±0.23
Deep LRP82.09±1.1677.19±1.40
DeeperGCN*29.20±0.2527.81±0.38
HIMP78.80±0.82
PNA85.19±0.9979.05±1.32
DGN84.70±0.4779.70±0.97-
GINE*30.65±0.3029.17±0.15
PHC-GNN82.17±0.8979.34±1.1630.68±0.2529.47±0.26
Nested GIN*83.17±1.9978.34±1.8629.15±0.3528.32±0.41
NestedGIN* (ens)80.80±2.7879.86±1.0530.59±0.5630.07±0.37
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TargetMethod (Ne. forNested)
DTNNMPNNDeep LRP1-GNN1-2-GNN1-3-GNN1-2-3-GNN|Ne.1-GNN Ne.1-2-GNN Ne.1-3-GNN Ne.1-2-3-GNN|Max.reduction
μ0.2440.3580.3640.4930.4930.4730.4760.4280.4370.4360.4331.2×
α0.950.890.2980.780.270.460.270.290.2780.2610.2652.7×
εHOMO0.003880.005410.002540.003210.003310.003280.003370.002650.002750.002650.002791.2×
εLUMO0.005120.006230.002770.003550.003500.003540.003510.002970.002710.002690.002761.3×
△0.01120.00660.003530.00490.00470.00460.00480.00380.00390.00390.00391.8×
(R²）17.028.519.334.121.525.822.920.520.420.220.11.7×
ZPVE0.001720.002160.000550.001240.000180.000640.000190.000200.000170.000170.000156.2×
Uo2.432.050.4132.320.03570.68550.04270.2950.2520.2910.2057.9×
U2.432.000.4132.080.1070.6860.1110.3610.2650.2780.2005.8×
H2.432.020.4132.230.0700.7940.04190.3050.2410.2670.2497.3×
G2.432.020.4131.940.1400.5870.04690.4890.2720.2870.2534.0×
C0.270.420.1290.270.09890.1580.09440.1740.08910.08790.08111.8×
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