Additional file 1 of Enhancing chemical synthesis: a two-stage deep neural network for predicting feasible reaction conditions

Additional file 1: Figure S1. The label distribution of A reagents and B solvents after data reprocessing. Detailed names of reagents and solvents can be found in the data/reaxys_output/ label_processed directory. Figure S2. The distribution of temperatures in the reaction dataset used in this work. Figure S3. The distribution of yields in the reaction dataset used in this work. Figure S4. The distribution of reactions documented with varying numbers of conditionsin the dataset. Figure S5. The hyperparameter tuning results of the first candidate generation model. Figure S6. The hyperparameter tuning results of the second temperature prediction and ranking model. Table S1. Optimized hyperparameters for the first model. Table S2. Optimized hyperparameters for the second model