Table 1.

RMSE in the prediction of the per atom polarizabilities of 52 showcase molecules

Method	RMSE	RMSE ($\lambda =0$)	RMSE ($\lambda =2$)
CCSD/DFT	0.573	0.348	0.456
CCSD/ML	0.244	0.120	0.212
DFT/ML	0.302	0.143	0.266
$\mathrm{\Delta }$(CCSD-DFT)/ML	0.181	0.083	0.161

CCSD/DFT denotes the discrepancy between CCSD and DFT values, while CCSD/ML and DFT/ML give the errors in predicting CCSD and DFT polarizabilities using AlphaML. $\mathrm{\Delta }$(CCSD-DFT)/ML gives the error in predicting the differences between the CCSD and DFT polarizabilities. All ML predictions are based on training on the full QM7b database. The total RMSE is expressed in atomic units (a.u.) per atom and broken down into the errors associated with the scalar ($\lambda =0$) and tensorial ($\lambda =2$) components of $\mathit{\alpha }$.