Figure 2
From: Mass spectra prediction with structural motif-based graph neural networks
(a) Frequency of generated motifs (b) The distribution of motif size (c) Some examples of large motifs (d) Cosine Similarity according to Motif Size. The frequency of motif is decreased exponentially as motif number and most motif has size of 5 to 20 atoms. Data-driven motif generation method can generate large motifs which have various functional groups. The model achieves its best performance when the motif size is adjusted to 300. However, as the motif size surpasses 1000, the performance starts to decline.
