Feature selection for high-dimensional neural network potentials with the adaptive group lasso

Feature selection for high-dimensional neural network potentials with the adaptive group lasso

Neural network potentials are a powerful tool for atomistic simulations, allowing to accurately reproduce ab initio potential energy surfaces with computational performance approaching classical force fields. A central component of such potentials is the transformation of atomic positions into a set...

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Bibliographic Details
Main Authors: Johannes Sandberg, Thomas Voigtmann, Emilie Devijver, Noel Jakse
Format: Article
Language:English
Published: IOP Publishing 2024-01-01
Series:Machine Learning: Science and Technology
Subjects:
feature selection
neural network potentials
adaptive group lasso
molecular dynamics
aluminium
Lennard Jones
Online Access:https://doi.org/10.1088/2632-2153/ad450e

Internet

https://doi.org/10.1088/2632-2153/ad450e

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