Coarse-Graining with Equivariant Neural Networks: A Path Toward Accurate and Data-Efficient Models

Machine learning has recently entered into the mainstream of coarse-grained (CG) molecular modeling and simulation. While a variety of methods for incorporating deep learning into these models exist, many of them involve training neural networks to act directly as the CG force field. This has severa...

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Veröffentlicht in:	The journal of physical chemistry. B 2023-12, Vol.127 (49), p.10564-10572
Hauptverfasser:	Loose, Timothy D., Sahrmann, Patrick G., Qu, Thomas S., Voth, Gregory A.
Format:	Artikel
Sprache:	eng
Schlagworte:	B: Liquids Chemical and Dynamical Processes in Solution
Online-Zugang:	Volltext
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