Fig. 5
From: Improving MetFrag with statistical learning of fragment annotations
Distribution of Top1 rankings on the challenge data set. The collection of barcharts show the Top1 rankings retrieved using the CircularFingerprint for selected parameter sets. Yellow bars show the normalized Top1 counts for all parameter sets used in the training phase. The green bars show the normalized rankings for all parameter sets within the convex hull spanned by the ten optimal parameter sets retrieved from the ten randomized training runs. The violet bars show the normalized counts from these optimal parameter sets. a Positive mode b Negative mode