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. 2021 Aug 3;17(9):5944–5954. doi: 10.1021/acs.jctc.1c00336

Table 2. Scoring Performance of the RF Classifier Based on the Cross-Validated Training Set 1 and Both Validation Sets.

trajectory stretch 0–20 ns 20–40 ns 40–60 ns 60–80 ns 80–100 ns validation set 1 validation set 2
accuracy 0.77 0.83 0.85 0.85 0.86 0.60  0.75
precision 0.79 0.86 0.87 0.86 0.88 0.61  0.71
recall 0.76 0.81 0.84 0.84 0.85 0.61 0.84
f1 0.76 0.82 0.85 0.84 0.85 0.59  0.77
roc_auc 0.86 0.92 0.93 0.93 0.94 0.60 0.83