A large-scale reaction dataset of mechanistic pathways of organic reactions
Author:
Funder
Ministry of Trade, Industry and Energy
Publisher
Springer Science and Business Media LLC
Link
https://www.nature.com/articles/s41597-024-03709-y.pdf
Reference21 articles.
1. de Almeida, A. F., Moreira, R. & Rodrigues, T. Synthetic organic chemistry driven by artificial intelligence. Nature Reviews Chemistry 3, 589–604 (2019).
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3. Warren, S. & Wyatt, P.Organic synthesis: the disconnection approach (John Wiley & Sons, 2008).
4. Schwaller, P. et al. Molecular transformer: a model for uncertainty-calibrated chemical reaction prediction. ACS central science 5, 1572–1583 (2019).
5. Coley, C. W. et al. A graph-convolutional neural network model for the prediction of chemical reactivity. Chemical science 10, 370–377 (2019).
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