All routes found by either MCTS, Retro* or DFPN were scored by the route score of Badowski et al. : leaf molecules in stock were assigned a cost of 1, leaf molecules not in stock were assigned a cost of 10, and all reactions were assigned a cost of ε =1. The top-1, top-5 and top-10 accuracies were calculated with the TED algorithm implemented in the route-distance repository. Clustering of the predicted routes was clustered using the publicly available model trained on routes for 10K ChEMBL compounds .