Table 4 Overall comparison on retrosynthesis prediction between G2Retro-ens and baselineswith test set augmentation in top-k accuracy (%).

From: G2Retro as a two-step graph generative models for retrosynthesis prediction

Dataset

Method type

Method

Reaction type unknown

   

1

3

5

10

All reactions

TF

AT31

52.7

73.4

79.1

83.7

  

R − SMILES32

56.5

79.4

86.0

91.0

 

Semi-TB

G2Retro-ens

56.4

78.8

85.2

90.5

Reactions covered by G2Retro

TF

AT31

54.1

75.5

81.4

85.8

  

R − SMILES32

56.8

79.7

86.2

91.3

 

Semi-TB

G2Retro-ens

57.8

80.7

87.3

92.7

  1. Columns with 1, 3, 5 and 10 present top-1, top-3, top-5 and top-10 accuracies, respectively. Best top-k accuracy values among the methods of each type are in bold.
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