Fig. 5: Comparative analysis of the number of bond changes in reaction AAMs.
From: Precise atom-to-atom mapping for organic reactions via human-in-the-loop machine learning
The figure illustrates the number of bond changes derived from the atom-to-atom mappings (AAMs) of a patent, b typical, and c complex reactions, incorrectly predicted by LocalMapper, RXNMapper, and GraphormerMapper (GraphMapper) compared with the ground truth (GT) AAMs. Additionally, examples of complex reactions with AAM predictions from LocalMapper are presented, showcasing instances where the predicted AAM yields d more, e the same, or f fewer number of bond changes compared to the ground truth AAMs. Ground truth AAMs and corresponding bond change counts for the example reactions are annotated in black, while those generated by LocalMapper are highlighted in purple. Source data are provided as a Source data file.
