A series of functional groups, such as alkyne (5, 11,12), azide (2, 14), hydroxyl group (11, 16), halide (4, 6, 8, 9, 18), carboxyl (7), phosphonate (16), aldehyde (6), and others, were tolerated by our prediction model, indicating its broad applicability. For some substrates, the amidation transformations were challenging, with complex relationships due to chemoselectivity arising from special functional groups, such as amine (1,7), hydroxyl (11,16), and carboxyl groups (7). Thus, achieving accurate yield predictions for these transformations was difficult. Nevertheless, the model provided rather accurate predictions, suggesting that it effectively learned the complex structure-yield relationships. Our model also performed well with heterocycles (4, 7,9,15,18) and sulfonamide group (12), which are commonly found in drugs. Moreover, the model appeared to have no bias toward yield distribution during prediction. Given the structural diversity and highly accurate predictions for the aforementioned reactions, the model appears to have achieved a considerable balance between sensitivity and robustness. The above series of studies have shown that the generalization ability of the yield prediction model could indeed be greatly improved after embedding intermediate knowledge. Therefore, we were particularly interested in whether we can recommend suitable conditions for some reactions with low yields to improve their yields through the model. With this question in mind, we selected 5 reactions with yields below 40% from the above 88 reactions, and their corresponding substrates are all commercially available. Subsequently, we used the prediction model to predict the yields of these 5 reactions under the selected 6 conditions, and repeated the experiments under the condition with the highest predicted yield. As shown in Figure , the yields of compounds 20, 21, and 22 were all improved dramatically. Although the yield of compound 23 did not increase under top one condition, it was also significantly improved under top two conditions. More results can be found in Table and Figure of the SI.