2.85M reaction mechanisms from the USPTO reaction dataset
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下载链接：
https://figshare.com/articles/dataset/Reaction_mechanisms_for_training_Reactron/28398056
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资源简介：
** Full dataset available after the review process
Reaction mechanisms of 226,669 reactions in USPTO-480K reaction dataset1 originally extracted from US patents (USPTO) reaction dataset2 generated by MechFinder3 to train Reactron. This dataset includes approximately 2.85 million mechanistic steps.
Reference:
1.Jin, W., Coley, C., Barzilay, R., & Jaakkola, T. (2017). Predicting organic reaction outcomes with weisfeiler-lehman network. Advances in neural information processing systems, 30.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. Scientific Data, 11(1), 863.
创建时间：
2025-02-17
