Including Physics-Informed Atomization Constraints in Neural Networks for Reactive Chemistry
Shuhao Zhang, Michael Chigaev, Olexandr Isayev, Richard A. Messerly, Nicholas Lubbers
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Including Physics-Informed Atomization Constraints in Neural Networks for Reactive Chemistry.
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@article{Zhang2025a,
author = {Zhang, Shuhao and Chigaev, Michael and Isayev, Olexandr and Messerly, Richard A. and Lubbers, Nicholas},
title = {Including Physics-Informed Atomization Constraints in Neural Networks for Reactive Chemistry},
year = {2025},
journal = {Journal of Chemical Information and Modeling},
volume = {65},
number = {9},
pages = {4367--4380},
doi = {10.1021/acs.jcim.5c00341},
url = {http://dx.doi.org/10.1021/acs.jcim.5c00341},
publisher = {American Chemical Society (ACS)},
keywords = {neural network},
highlight = {Including Physics-Informed Atomization Constraints in Neural Networks for Reactive Chemistry.},
citations = {4}
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