Extended Data Fig. 5: Examples of rationale calculations using Monte-Carlo tree search.
From: Discovery of a structural class of antibiotics with explainable deep learning
a, Illustration of the MCTS forward pass using compound 1. The figure shows three possible search paths from the root (compound 1) by deleting peripheral bonds or rings (highlighted in red). Due to space limitations, only three steps from the root are shown. b, Illustration of a complete search path from the root (compound 1) to a leaf node (the rationale). Chemprop is used to predict the activity of each leaf node, and these predictions are used to make updates to the statistics of each intermediate node in the backward pass.