Machine learning surrogate models of many-body dispersion interactions in polymer melts

Accurate prediction of many-body dispersion (MBD) interactions is essential for understanding the van der Waals forces that govern the behavior of many complex molecular systems. However, the high computational cost of MBD calculations limits their direct application in large-scale simulations. In t...

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Autors principals:	Zhaoxiang Shen, Raúl I Sosa, Jakub Lengiewicz, Alexandre Tkatchenko, Stéphane P A Bordas
Format:	Artigo
Idioma:	Inglês
Publicat:	IOP Publishing 2026-01-01
Col·lecció:	Machine Learning: Science and Technology
Matèries:	many-body dispersion van der Waals interaction machine learning force field surrogate modeling polymer melts deep neural network
Accés en línia:	https://doi.org/10.1088/2632-2153/ae545a
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