Fig. 7: Class-wise accuracy for the backward model trained on EC3.
From: Biocatalysed synthesis planning using data-driven learning
a The top-k prediction accuracies for each class (corresponding to EC-level 1) show significant differences among classes caused by the number of available samples per EC-level 3 category. The accuracy of b top-1 predictions per EC-level 3 category. Each dot represents an EC-level 3 category coloured by the number of test samples N. Large EC-level 3 subclasses (red) greatly influence the performance of predicting transferase-catalysed reaction (class 2) outcomes. Oxidoreductase-catalysed reactions (class 1) are distributed among many EC-level 3 subclasses, causing a lower performance compared to other classes with fewer samples overall. Detailed accuracies for top-2 and top-5 predictions can be found in Supplementary Fig. 9.
