Fig. 4: Application of the TL strategy to the C–S and C–N bond-forming reactions and the [2 + 2] cycloaddition.

a List of target reactions. b Table summarizing the predictive performance. For the GCN models, ABCGG was used as the pretraining label in CS and CA, while Kappa3 was used in CN. For pretraining, Database E was used in CS and CA, and Database F was used in CN. Mean R2 represents the R2 score averaged over 10 runs on the test set, with the standard deviation (SD) shown in parenthesis. The training and test data were randomly split in a 50:50 ratio. The corresponding RMSE values are summarized in Table S23.