Table 3. R ² value on the prediction of quantum chemical properties of the tmQMg dataset using the MLP model and ELECTRUM fingerprint (598 bits) compared to the ligands fingerprint without metal encoding (Ligands) as a negative control and the ligands fingerprint + a single scalar metal identifier (Atomic). Metrics for shorter and longer fingerprints can be found in the SI.

Target	Ligands	Atomic	ELECTRUM
Dipole moment delta	0.325 ± 0.001	0.298 ± 0.016	0.454 ± 0.009
Dispersion energy delta	0.678 ± 0.017	−1.624 ± 1.657	0.288 ± 0.062
Electronic energy delta	0.762 ± 0.002	0.778 ± 0.002	0.806 ± 0.002
Enthalpy energy	0.300 ± 0.008	0.495 ± 0.009	0.521 ± 0.026
Enthalpy energy correction	0.844 ± 0.003	0.822 ± 0.005	0.845 ± 0.006
Entropy	0.794 ± 0.005	0.798 ± 0.012	0.801 ± 0.004
Gibbs energy	0.317 ± 0.011	0.510 ± 0.018	0.519 ± 0.015
Gibbs energy correction	0.843 ± 0.006	0.783 ± 0.049	0.844 ± 0.002
Heat capacity	0.820 ± 0.006	0.819 ± 0.003	0.824 ± 0.006
Highest vibrational frequency	0.281 ± 0.057	0.294 ± 0.052	0.396 ± 0.023
HOMO–LUMO gap delta	0.345 ± 0.003	0.154 ± 0.039	0.582 ± 0.026
Lowest vibrational frequency	0.408 ± 0.015	0.396 ± 0.003	0.451 ± 0.012
Polarisability	0.812 ± 0.004	0.808 ± 0.005	0.827 ± 0.004
TZVP dipole moment	0.398 ± 0.009	0.394 ± 0.009	0.434 ± 0.015
TZVP dispersion energy	0.798 ± 0.007	0.733 ± 0.051	0.782 ± 0.014
TZVP electronic energy	0.299 ± 0.019	0.487 ± 0.021	0.520 ± 0.023
TZVP HOMO energy	0.230 ± 0.015	0.121 ± 0.124	0.288 ± 0.015
TZVP HOMO–LUMO gap	0.515 ± 0.005	0.470 ± 0.065	0.583 ± 0.020
TZVP LUMO energy	0.320 ± 0.003	0.240 ± 0.058	0.344 ± 0.024
ZPE correction	0.846 ± 0.002	0.800 ± 0.034	0.849 ± 0.004