. Author manuscript; available in PMC: 2023 Mar 28.

Published in final edited form as: J Chem Inf Model. 2022 Mar 10;62(6):1376–1387. doi: 10.1021/acs.jcim.1c01467

Table 4:

Results for single-step retrosynthesis on USPTO_50k with other smiles-based sequence-to-sequence models.

Model	Top-1 (%)	Top-3 (%)	Top-5 (%)
Seq2seq²⁹	37.4	52.4	57.0
Molecular Transformer¹⁴	43.5	60.5	–
SCROP³²	43.7	60.0	65.2
T5Chem	46.5	64.4	70.5