Table 2.

The average performance of different models in predicting absorption wavelengths in 3 independent runs

	Training set				Test set
Model	MAE	RMSE	MRE	R 2	MAE	RMSE	MRE	R 2
GCN	18.6570	27.1291	0.0420	0.9260	21.1936	35.4761	0.0477	0.8709
GIN	24.5175	33.6847	0.0557	0.8796	23.3730	37.0351	0.0523	0.8535
GAT	29.8693	43.9367	0.0675	0.7937	30.9669	46.0222	0.0691	0.7765
NGNN	10.7600	15.8400	0.0236	0.9800	10.6500	18.3300	0.0237	0.9600
GBRT	6.8296	9.8413	0.0160	0.9905	14.1696	25.0745	0.0324	0.9368
RF	4.8454	9.4383	0.0109	0.9912	13.0689	27.1370	0.0299	0.9258