Fig. 3. The kernel density estimation curve of ORD yield

2.2.3 Labels smoothing

To address the limitation of traditional binary label encoding in describing reaction superiority within the same label category, label smoothing methods are employed to differentiate between varying degrees of reaction superiority and reduce overfitting during model training. In this case, the superiority labels for 20,000 reactions in the fine-tuning dataset are reconstructed based on the assumption that the overall effects of reaction yield, time and temperature conditions are the uniform and linear. According to the compensation part equations provided in Table 3 , the high superiority reactions labels are remapped to a range of 0.85 to 1.0, and the low superiority reaction labels are remapped to a range of 0.0 to 0.15.