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. 2022 Oct 12;13:6028. doi: 10.1038/s41467-022-33729-4

Fig. 8. Monte Carlo tree search (MCTS) procedure.

Fig. 8

Starting at node A, a connecting node (chain) is selected and added according to its predicted orientation. If this node is a “leaf” node (a node that has not been expanded before), an expansion is performed. During the expansion, a new node is added and from this, an entire complex is simulated. The score from the simulation (Eq. 6) is backpropagated to all “parent” nodes of the expansion which is used to determine the UCB (Eq. 5) and thus select the best possible path.