To further understand the differences between the top-k accuracy and the (top-k) round-trip accuracy, their values are presented in Table . Additionally, the top-k accuracy provides a comparison to reported literature values (SI, Table ). Through literature comparison, it is corroborated that all predictions utilised for the benchmarking case studies are reproduced correctly. Upon examination of Table , it becomes evident that the majority of the values fall within a margin of around +/-0.5% when compared to the values reported in the literature. This slight error may be attributed to variations in the hyperparameters of the trained model. However, for the underlined values, the computed top-k accuracy significantly deviates from the values reported in the literature. In the case of RetroXpert, the substantial difference is due to a well-known data leakage issue in the USPTO-50k dataset , which renders the values in their publication inflated. Herein, a data leak refers to the transfer of information from the training dataset to the test dataset, thus inflating the performance. On the other hand, LocalRetro somewhat exaggerates their performance by exhaustively enumerating all potential stereocenters in the reactant molecules, which aids in stereochemical prediction for their model . Lastly, there is a consistent 3% reduction in accuracy for G 2 Retro. This difference is possibly linked to a dissimilar method of calculating the top-k accuracy. From Table emphasized for state-of-the-art (SOTA) comparisons, it becomes evident that the leading frameworks within each category fall within a rather limited 0.4% range. It is clear that such a narrow range does not provide a definitive basis for determining the state-of-the-art algorithm. Second, models that exhibit low top-1/3 retrosynthesis accuracy (e.g TiedTransformer and MEGAN), demonstrate highly competitive round-trip accuracy within their category. Similarly, models that show a strong performance for retrosynthesis accuracy in their respective categories (e.g. Retroformer and G 2 Retro), do not necessarily exhibit a similar performance for rt-accuracy. From this, it is concluded that the top-k accuracy does not provide a measure similar to reaction feasibility such as the round-trip accuracy.