Table 1 OLS regression information for (i) four-descriptor model that includes CElocal, IPEA, MADs, and CENP; (ii) three-descriptor model that excludes CENP; and (iii) equivalent three-descriptor model using the slab dataset found in the literature.

All cases are trained using datasets where CH3, CO, or OH adsorb to Cu, Ag, or, Au (29). The maximum error corresponds to the largest deviation of a single data point. MAE, mean absolute error; RMSE, root mean square error; DOF, degrees of freedom.

(i) Trained on NPs (four-descriptor model)
(RMSE: 0.179 eV, MAE: 0.145 eV, R2: 0.936, maximum error: 0.619 eV,
and remaining DOF: 157)
Coefficient estimateSEP value
Intercept1.514770.15876<2 × 10−16
CElocal−0.14500.016633.85 × 10−15
IPEA0.331710.01280<2 × 10−16
MADs0.678580.01522<2 × 10−16
CENP−0.00020.053880.998
(ii) Trained on NPs (three-descriptor model)
(RMSE: 0.179 eV, MAE: 0.144 eV, R2: 0.933, maximum error: 0.619 eV,
and remaining DOF: 158)
Coefficient estimateSEP value
Intercept1.515090.12148<2 × 10−16
CElocal−0.145020.01410<2 × 10−16
IPEA0.331710.01274<2 × 10−16
MADs0.678570.01501<2 × 10−16
(iii) Trained on slab dataset (three-descriptor model)
(RMSE: 0.122 eV, MAE: 0.102 eV, R2: 0.979, maximum error: 0.259 eV,
and remaining DOF: 113)
Coefficient estimateSEP value
Intercept1.676770.09220<2 × 10−16
CElocal−0.145900.01079<2 × 10−16
IPEA0.287430.01005<2 × 10−16
MADs0.795160.01187<2 × 10−16