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. 2022 Apr 25;7(18):15695–15710. doi: 10.1021/acsomega.2c00642

Table 5. Test Set Errors by Molecule Typea.

    MDM
 GNN
group N R2 RMSE R2 RMSE
all   0.77 1.05 0.76 1.07
chiral 142 0.85 0.92 0.81 1.03
salts and org.M 230 0.77 1.08 0.76 1.11
isomers 90 0.90 0.76 0.87 0.89
all other 857 0.74 1.08 0.74 1.08
a

N is the number of molecules of each type in the test set; org.M stands for organo-metallic compounds.