Fig. 12

Number of unique molecules per Route. The differences of the medians for DFPN* and MCTS are statistically significant for all computing times (Asymptotic Wilcoxon-Mann–Whitney Test, significance level \(\alpha =0.01\)). We believe the much broader IQRs in the data generated by the DFPN* are a result of the higher diversity in said data. We assume a superlinear relation between CDS and the number of unique molecules, yielding wider IQRs than those found in the CDS analysis. Due to its mechanism of finding multiple routes via penalizing nodes on the search graph, the DFPN* algorithm is forced to explore a wider variety of molecules. (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, dots represent outliers.)