Table 5 Median/Maximum of the mean number of reactions used for a set of routes per molecule:Â For shorter search times DFPN* uses more reactions to reach the target, than the MCTS. Around 300Â s search time the picture reverses and the DFPN* uses less reactions to reach a target than the MCTS
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 | 3.0 | 3.5 | 4.3 | 3.0 | 3.7 | 4.5 | 1.9 | 2.6 | 3.5 | 1.9 | 2.7 | 3.9 |
120 | 3.3 | 3.9 | 4.7 | 3.4 | 4.0 | 4.9 | 2.7 | 3.5 | 4.6 | 2.7 | 3.6 | 5.1 |
300 | 3.9 | 4.4 | 5.2 | 4.0 | 4.6 | 5.4 | 4.3 | 5.4 | 6.6 | 4.5 | 6.0 | 7.1 |
600 | 4.2 | 4.8 | 5.5 | 4.3 | 5.0 | 5.7 | 5.8 | 6.7 | 7.3 | 6.1 | 7.1 | 7.5 |
900 | 4.3 | 5.0 | 5.7 | 4.4 | 5.1 | 5.9 | 6.3 | 7.1 | 7.6 | 6.7 | 7.3 | 7.7 |
1200 | 4.4 | 5.1 | 5.9 | 4.5 | 5.2 | 6.0 | 6.7 | 7.3 | 7.6 | 7.0 | 7.4 | 7.7 |