original_data.zip

data_from_USPTO_utf8Positive reactions from USPTO (USPTO)This public chemical reaction dataset was extracted from the US patents grants and applications dating from 1976 to September 2016 US patents grants and applications dating from 1976 to September 2016 by Daniel M. Lowe. data_from_CJHIF_utf8Positive reactions from CJHIF(CJHIF)3,219,165 reactions mined from high impact factor journals3 with reagent, solvent and catalyst information, in addition with yield. After data cleaning and selection, we used the remaining 1,763,731 items at last. data_from_ChemicalAI_Rule_utf8Rule-generated negative reactions from Chemical.AI (Chemical.AI-Rule)For every product in the positive reaction sets, we adopt a set of chemical rules to generate all possible reactions which may output the respective products. <br>data_from_ChemicalAI_Real_1_utf8Real negative reactions from Chemical.AI (Chemical.AI-Real-1)12,225 real failed reactions from chemical experiment record of Chemical.AI partner laboratories. After data deduplication and canonicalization, it remained 8,797 reactions. data_from_ChemicalAI_Real_2_utf8 (for final test)Real reactions from Chemical.AI (Chemical.AI-Real-2)24,514 real reactions from chemical experiment record of Chemical.AI partner laboratories, in which there are 16,137 positive reactions and 8,377 negative reactions, where the productivity of negative reactions is 0%. This data set is equally split into two parts: training set and test set. <br><br>