Fig. 6
From: Reaction rebalancing: a novel approach to curating reaction databases
Validation results for the rule-based method (A), the entire framework (B), MCS-based method (C), and the MCS-based method with an applied confidence threshold of \(50\%\) (D). Comparing (C) and (D) shows the tradeoff in success rate for higher accuracy when thresholding the predicted confidence. Because validation was only done on data that was not used in training (20% of the data), (D) has noticeably larger uncertainty margins