Table 2. Performance metrics for coordination number classification 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.

Fingerprint	ROC AUC	PRC AUC	Precision	Recall	F1
Ligands	79.8 ± 0.2	48.2 ± 0.8	66.8 ± 0.9	64.9 ± 0.3	65.7 ± 0.6
Atomic	82.2 ± 0.5	54.0 ± 0.4	72.4 ± 0.2	69.2 ± 0.7	70.6 ± 0.4
ELECTRUM	95.1 ± 0.3	85.2 ± 0.6	92.5 ± 1.2	91.2 ± 0.5	91.8 ± 0.4