Table 4 Median/Maximal number of unique molecules used per Route:Â DFPN* clearly uses more unique molecules during route search, which is an indication that the found routes are more diverse
From: Generating diversity and securing completeness in algorithmic retrosynthesis
Search time [s] | DFPN* | \(\text {DFPN*}^{\dagger }\) | MCTS | \(\text {MCTS}^{\dagger }\) | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
\(\text {q}_{25}\) | Median | \(\text {q}_{75}\) | \(\text {q}_{25}\) | Median | \(\text {q}_{75}\) | \(\text {q}_{25}\) | Median | \(\text {q}_{75}\) | \(\text {q}_{25}\) | Median | \(\text {q}_{75}\) | |
60 | 26.0 | 46.0 | 79.0 | 26.0 | 49.0 | 83.0 | 13.0 | 20.0 | 28.0 | 14.0 | 21.0 | 29.0 |
120 | 42.0 | 78.5 | 138.0 | 40.0 | 83.0 | 146.5 | 25.0 | 39.0 | 52.0 | 23.0 | 38.0 | 50.0 |
300 | 75.0 | 164.0 | 292.3 | 73.0 | 165.0 | 318.0 | 53.0 | 77.0 | 100.0 | 48.0 | 68.0 | 92.8 |
600 | 116.0 | 278.0 | 474.0 | 109.0 | 287.5 | 446.8 | 69.3 | 94.0 | 127.0 | 61.0 | 86.0 | 112.0 |
900 | 158.3 | 390.0 | 522.0 | 150.0 | 379.5 | 508.0 | 79.0 | 107.0 | 144.8 | 68.0 | 95.0 | 125.5 |
1200 | 188.8 | 448.0 | 550.5 | 184.0 | 425.5 | 531.8 | 85.0 | 116.0 | 154.0 | 77.0 | 103.0 | 135.0 |