Results for the three reaction datasets. For each dataset, the mean and standard deviation of R² and MAE of the test set (in parenthesis) were obtained via training each model on 30 random data splits.

Method	Suzuki–Miyaura [HTE]18	Buchwald–Hartwig [HTE]10	Buchwald–Hartwig [ELN]
YieldGNNa	0.855 ± 0.013 (0.083 ± 0.001)	0.961 ± 0.005 (0.040 ± 0.002)	−0.112 ± 0.142 (0.233 ± 0.016)
YieldGNNb	0.857 ± 0.008 (0.079 ± 0.003)	0.956 ± 0.095 (0.040 ± 0.023)	−0.245 ± 0.139 (0.246 ± 0.013)
YieldGNNc	0.854 ± 0.009 (0.083 ± 0.001)	0.957 ± 0.004 (0.040 ± 0.002)	0.049 ± 0.07 (0.229 ± 0.009)

^aWith RDKit features.

^bWithout RDKit features.

^cWithout chemical features.