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. 2024 Apr 24;15(21):7908–7925. doi: 10.1039/d3sc05281h

The target-hitting errors for materials interpolation.

RMSEi Inline graphic a
cRNN24 GCT23 Average
log P 0.379 0.368 0.373
TPSA 5.476 5.109 5.292
QED 0.081 0.075 0.078
HBA 0.932 1.204 1.068
HBD 0.223 0.247 0.235
MW 5.954 8.272 7.113
DRD2 0.113 0.098 0.105
a

Inline graphic refers average RMSE of target property i ∈ {log P, TPSA, QED, HBA, HBD, MW, DRD2} for cRNN24 and GCT.23