Fig. 13

Comparison between DFPN* and MCTS with respect to the minimum and maximum route viability: (left) Minimum multiplicative viability score for DFPN* and MCTS routes for different search times. The viability scores for each reaction of a route are multiplied with each other to give the estimated route viability. The respective minimum score from each target molecule (i.e. the assumably worst route found) is distributed around lower values for the DFPN* than for the MCTS implementation for search times 60 and 120 s. For longer search times both algorithms converge to the approximately same level. (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). (right) Maximum multiplicative viability score for DFPN* and MCTS routes for different search times. The viability scores for each reaction of a route are multiplied with each other to give the estimated route viability. The respective maximum score from each target molecule (i.e. the assumably best route found) is distributed around lower values for the DFPN* than for the MCTS implementation for search times 60, 120, and 300 s. At 600 s the distribution is very similar, while for 900 and 1200~s the trend reverses. (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)