Developing Deep Learning-based Large-scale Organic Reaction Classification Model via Sigma-profiles

The "<b>Train_AE.zip</b>" contains the scripts for training an auto-encoder.The "<b>Train_DL_Models.zip</b>" contains the scripts for training deep learning-based models.The "<b>sigma_profiles_dict.npy</b>" contains the sigma-profiles of millions of different molecules. The SMILES of a molecule is used as key to query the corresponding sigma-profiles.The "<b>sorted_agent_dict.npy</b>" contains the statistical results of USPTO_TPL dataset concerning the frequency of occurrence of agents. The agents are shown in an descending manner.The "<b>sorted_agent_combination_dict.npy</b>" contains the statistical results of USPTO_TPL dataset concerning the frequency of occurrence of agent combinations. The combinations are shown in an descending manner.<br>The "<b>USPTO_TPL_own_version.xlsx</b>" contains the reactions that used for training/validation/testing.<br>