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. 2024 Mar 14;128(12):2445–2456. doi: 10.1021/acs.jpca.3c06357

Table 1. Metrics for Azaphenalenes.

  R2 ρ RMSE F1 ROC-AUC accuracy recall specificity TP TN FP FN
SCF 0.52 0.72 0.15 0.73 0.76 0.62 0.58 0.94 128 32 2 94
CIS 0.81 0.83 0.12 0.72 0.77 0.62 0.56 0.97 125 33 1 97