Fig. 4: Example of RetroTRAE predictions.
From: Retrosynthetic reaction pathway prediction through neural machine translation of atomic environments
Representative examples of a exact predictions, b predictions with a single and c double fragment mutations are shown. RetroTRAE predicted 58.3% of test set exactly. Considering highly similar predictions with single and double mutations increased the success rate by 3.3%. Distinct fragments are given as SMARTS patterns. Predictions are drawn as similarity maps using the Morgan fingerprints. For hard thresholds, the first reactant is predicted correctly and the qualities of the second reactants are evaluated. The fragments only belonging to the prediction or its true counterpart are given as set notation differences, which allows us to describe the chemical change more concretely. Colors indicate atom-level contributions to the overall similarity (green: increases in similarity score, red: decreases in similarity score, uncolored: has no effect).
