Table 2 Test datasets.

Datasets used for the comparison with other tools.

Number of
reactions
Average
number of
reactant
atoms
Average
number of
product atoms
Test set
Simple reactions
(16)
10027.127.1
Typical reactions
(16)
10019.919.6
Complex
reactions (16)
20125.724.8
USPTO bond
changes (16)
28126.023.7
Schneider 50k
test (34)
49,00043.326.1