Table 2 Module performance comparison on reaction center identification and synthon completion in top-k accuracy (%).
From: G2Retro as a two-step graph generative models for retrosynthesis prediction
Module | Method | Coverage (%) | Reaction type known | Reaction type unknown | ||||||
|---|---|---|---|---|---|---|---|---|---|---|
1 | 2 | 3 | 5 | 1 | 2 | 3 | 5 | |||
Reaction center identification | G2G | 97.9 | 90.2 (92.1) | 94.5 (96.5) | 94.9 (96.9) | 95.0 (97.0) | 75.8 (77.4) | 83.9 (85.7) | 85.3 (87.1) | 85.6 (87.4) |
GraphRetro | 95.0 | 84.6 (89.1) | 92.2 (97.1) | 93.7 (98.6) | 94.5 (99.5) | 70.8 (74.5) | 85.1 (89.6) | 89.5 (94.2) | 92.7 (97.6) | |
RetroPrime | 100.0 | 84.6 (84.6) | 94.0 (94.0) | 96.7 (96.7) | 97.9 (97.9) | 65.6 (65.6) | 81.3 (81.3) | 87.7 (87.7) | 92.0 (92.0) | |
G2Retro | 97.5 | 84.3 (86.5) | 94.6 (97.0) | 96.5 (99.0) | 97.0 (99.5) | 69.5 (71.3) | 85.6 (87.8) | 90.8 (93.1) | 94.8 (97.2) | |
G2Retro-B | 97.5 | 85.0 (87.2) | 94.1 (96.5) | 96.2 (98.7) | 97.3 (99.8) | 69.3 (71.1) | 85.4 (87.6) | 91.1 (93.4) | 94.7 (97.1) | |
Synthon completion | G2G | 100.0 | 66.8 | - | 87.2 | 91.5 | 61.1 | - | 81.5 | 86.7 |
GraphRetro | 99.7 | 77.4 (77.6) | 89.5 (89.8) | 94.2 (94.5) | 97.6 (97.9) | 75.6 (75.8) | 87.4 (87.7) | 92.5 (92.8) | 96.1 (96.4) | |
RetroPrime | 100.0 | 75.0 | - | 88.9 | 90.6 | 73.4 | - | 87.9 | 89.8 | |
G2Retro | 100.0 | 72.8 | 85.6 | 90.2 | 93.0 | 73.3 | 84.6 | 89.6 | 92.8 | |
