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

Table 4. Metrics for the Data Set from Garner et al.

  R2 ρ RMSE F1 ROC-AUC accuracy recall specificity TP TN FP FN
nonalternants 0.68 0.78 0.09 0.67 0.75 0.97 0.50 1.00 2 75 0 2
avoided symmetry 0.69 0.84 0.14 0.83 0.87 0.89 0.80 0.94 12 30 2 3
substituted 0.56 0.78 0.21 0.80 0.85 0.90 0.74 0.96 14 50 2 5