Kolmogorov--Arnold networks in molecular dynamics

Autor:	Nagai, Yuki, Okumura, Masahiko
Rok vydání:	2024
Předmět:	Condensed Matter - Materials Science
Druh dokumentu:	Working Paper
Popis:	We explore the integration of Kolmogorov Networks (KANs) into molecular dynamics (MD) simulations to improve interatomic potentials. We propose that widely used potentials, such as the Lennard-Jones (LJ) potential, the embedded atom model (EAM), and artificial neural network (ANN) potentials, can be interpreted within the KAN framework. Specifically, we demonstrate that the descriptors for ANN potentials, typically constructed using polynomials, can be redefined using KAN's non-linear functions. By employing linear or cubic spline interpolations for these KAN functions, we show that the computational cost of evaluating ANN potentials and their derivatives is reduced. Comment: 12 pages, 11 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2407.17774 Zobrazit plný text záznamu View this record from Arxiv