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

Table 3. Metrics for a Rationally Designed Set.

  R2 ρ RMSE F1 ROC-AUC accuracy recall specificity TP TN FP FN
SCF + DSP 0.46 0.60 0.40 0.40 0.63 0.91 0.27 0.99 2073 60,490 561 5566
CIS + DSP 0.71 0.85 0.20 0.27 0.58 0.90 0.16 0.99 1227 60,736 315 6412
CIS + DSP + LC 0.71 0.85 0.11 0.55 0.73 0.91 0.51 0.96 3867 58,592 2459 3772