Reaction mechanisms for training Reactron
收藏Figshare2025-02-17 更新2026-04-08 收录
下载链接：
https://figshare.com/articles/dataset/Reaction_mechanisms_for_training_Reactron/28398056/1
下载链接
链接失效反馈官方服务：
资源简介：
Reaction mechanisms of 226,669 reactions in USPTO-480K reaction dataset<sup>1</sup> originally extracted from US patents (USPTO) reaction dataset<sup>2</sup> generated by MechFinder<sup>3</sup> to train Reactron.Reference:1.Jin, W., Coley, C., Barzilay, R., & Jaakkola, T. (2017). Predicting organic reaction outcomes with weisfeiler-lehman network. <i>Advances in neural information processing systems</i>, <i>30</i>.Lowe, Daniel (2017). Chemical reactions from US patents (1976-Sep2016). figshare. Dataset. https://doi.org/10.6084/m9.figshare.5104873.v1Chen, S., Babazade, R., Kim, T., Han, S., & Jung, Y. (2024). A large-scale reaction dataset of mechanistic pathways of organic reactions. <i>Scientific Data</i>, <i>11</i>(1), 863.<br>
提供机构：
Chen, Shuan
创建时间：
2025-02-17
