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Planning chemical syntheses with deep neural networks and symbolic AI

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Figure

Figure 1: Translation of a) the retrosynthetic route representation (conditions omitted)[25] to b) the search tree representation
Figure 2: a) Monte Carlo Tree Search(MCTS) performs search by iterating over 4 phases: In the selection phase 1), the most urgent node for analysis is chosen based on the current position values.
Table 1: Metrics for the three Supervised Neural Network Policies
Figure 3 shows an exemplary 6-step route for an intermediate of a drug candidate synthesis reported in 2015, which has been found by our algorithm in 5.4 s
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