Table 2 The performance of RetroRollout* compared to Retro*29 on the PaRoutes test set

From: A virtual platform for automated hybrid organic-enzymatic synthesis planning

Search frame

Route set

Iteration

All targets

Solved targets

Search time

Routes accuracy

Route quality

Top1

Top5

Top10

Shorter route

Leaves overlap

RetroRollout*

Set-n1

250

500

483

234.7 s

0.18

0.49

0.54

0.40

0.69

Set-n5

500

490

235.1 s

0.08

0.34

0.44

0.57

0.61

Retro*

Set-n1

500

473

84.3 s

0.18

0.47

0.53

0.38

0.68

Set-n5

500

477

84.1 s

0.10

0.33

0.42

0.53

0.59

Retro*

Set-n1

750

500

481

275.9 s

0.19

0.50

0.55

0.41

0.70

Set-n5

500

487

283.6 s

0.08

0.35

0.44

0.52

0.61

  1. Bold indicates the best.
Back to article page