Table 3 A comparison of reported top-1 accuracies of retrosynthesis prediction models without additional reaction classes.

 Coley et al., similarity-based, 2017⁷²

32.8

 Segler et al.,–rep. by Lin, Neuralsym^a, 2020^6,33,73

47.8

 Dai et al., Graph Logic Network^a, 2019⁷³

39.3

 Liu et al.,–rep. by Lin, LSTM-based, 2020^16,33

46.9

 Genheden et al., AiZynthfinder, ANN + MCTS^a, 2020^14,49

43–72

 Zheng et al., SCROP, 2020³⁴

41.5

 Wang et al., RetroPrime, 2021⁴⁸

44.1

 Tetko et al., Augmented Transformer, 2020³⁵

46.2

 Lin et al., AutoSynRoute, Transformer + MCTS, 2020³³

54.1

 RetroTRAE

58.3

 RetroTRAE (with SM and DM)

61.6