Permutationally invariant polynomial regression for energies and gradients, using reverse differentiation, achieves orders of magnitude speed-up with high precision compared to other machine learning methods

Fuente: arXiv

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Bibliographic Details
Main Authors:	Houston, Paul L., Qu, Chen, Nandi, Apurba, Conte, Riccardo, Yu, Qi, Bowman, Joel M.
Format:	Preprint
Published:	2021
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
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Internet

https://arxiv.org/abs/2112.01734