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. 2021 Aug 5;1(10):1612–1620. doi: 10.1021/jacsau.1c00246

Table 3. Top-k Round-Trip Accuracy on the USPTO-50K Dataset and USPTO-MIT Dataseta.

    top-k accuracy (%)
dataset model K = 1 3 5
USPTO-50K GLN(14) 88.4 95.0 97.1
LocalRetro wo/GRA (this work) 88.2 97.8 98.9
LocalRetro (this work) 89.5 97.9 99.2
USPTO-MIT LocalRetro wo/GRA (this work) 85.7 95.7 97.3
LocalRetro (this work) 87.0 95.9 97.4
a

The best top-k round-trip accuracy is highlighted with bold font.