Fig. 2

Comparison between DFPN* and MCTS: a Chemical diversity score (CDS) for DFPN* and MCTS routes for different search times. DFPN* routes show significantly higher diversity score throughout all data points (Asymptotic Wilcoxon-Mann-Whitney Test, significance level $\alpha=0.01$, colored boxes correspond to the IQR between the first and third quantile, whiskers go up-to/down-to 1.5 times of the upper/lower bound of the IQR). b For smaller search times (60 s/120 s) the mean number of used reaction over all routes and solved molecules by our DFPN* implementation is 3.5/3.9 vs. 2.6/3.5 for the MCTS implementation. For longer search times this trend reverses and the highest median number of used reactions seen for the DFPN* implementation is 5.1 vs 7.3 for the MCTS implementation (colored boxes correspond to the IQR between the first and third quantile, whiskers go up-to/down-to 1.5 times of the upper/lower bound of the IQR)