Mechanistic dataset

This dataset comprises mechanistic information generated from the USPTO-Full dataset. It includes 154,527 training, 19,234 validation, and 19,249 test reactions, with a total of 719,050, 89,081, and 90,024 elementary steps, respectively. The dataset was created using 86 widely-accepted reaction templates and 175 reaction conditions. It aims to facilitate research in reaction prediction and mechanistic studies by providing detailed reaction pathways and transformations for a wide range of chemical reactions.<br><br>