Anticipating the Selectivity of Intramolecular Cyclization Reaction Pathways with Neural Network Potentials
Nicholas Casetti, Dylan Anstine, Olexandr Isayev, Connor W. Coley
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Anticipating the Selectivity of Intramolecular Cyclization Reaction Pathways with Neural Network Potentials.
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@article{Casetti2025,
author = {Casetti, Nicholas and Anstine, Dylan and Isayev, Olexandr and Coley, Connor W.},
title = {Anticipating the Selectivity of Intramolecular Cyclization Reaction Pathways with Neural Network Potentials},
year = {2025},
journal = {Journal of Chemical Theory and Computation},
volume = {21},
number = {20},
pages = {10362--10372},
doi = {10.1021/acs.jctc.5c01161},
url = {http://dx.doi.org/10.1021/acs.jctc.5c01161},
publisher = {American Chemical Society (ACS)},
keywords = {neural network},
researchAreas = {reactions-reactivity},
highlight = {Anticipating the Selectivity of Intramolecular Cyclization Reaction Pathways with Neural Network Potentials.},
citations = {1}
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