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The development of AI-assisted chemical synthesis tools requires comprehensive datasets covering diverse reaction types, yet current high-throughput experimental (HTE) approaches are expensive and limited in scope.
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2016
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D. T. Ahneman, J. G. Estrada, S. Lin, S. D. Dreher, and A. G. Doyle, “Predicting reaction performance in c–n cross-coupling using machine learning,” Science , vol. 360, no. 6385, pp. 186–190, 2018
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J. Guo, A. S. Ibanez-Lopez, H. Gao, V. Quach, C. W. Coley, K. F. Jensen, and R. Barzilay, “Automated chemical reaction extraction from scientific literature,” Journal of chemical information and modeling , vol. 62, no. 9, pp. 2035–2045, 2021
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J. Schleinitz, M. Langevin, Y. Smail, B. Wehnert, L. Grimaud, and R. Vuilleumier, “Machine learning yield prediction from nicolit, a small-size literature data set of nickel catalyzed c–o couplings,” Journal of the American Chemical Society , vol. 144, no. 32, pp. 14 722–14 730, 2022
2022
Cited alongside, same era.
K. Chen, G. Chen, J. Li, Y. Huang, E. Wang, T. Hou, and P.-A. Heng, “MetaRF: attention-based random forest for reaction yield prediction with a few trails,” Journal of Cheminformatics , vol. 15, no. 1, pp. 1–12, 2023
2023
Cited alongside, same era.
2023
Cited alongside, same era.
2023
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2023
Later among the works it cites.
2023
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