"Improving Bond Dissociations of Reactive Machine Learning Potentials ..."

Luan G. F. dos Santos et al. (2025)

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DOI: 10.1021/ACS.JCIM.4C01847

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type: Journal Article

metadata version: 2025-03-07

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Luan G. F. dos Santos, Benjamin T. Nebgen, Alice E. A. Allen, Brenden W. Hamilton, Sakib Matin, Justin S. Smith, Richard A. Messerly:
Improving Bond Dissociations of Reactive Machine Learning Potentials through Physics-Constrained Data Augmentation. J. Chem. Inf. Model. 65(3): 1198-1210 (2025)

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