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arXiv · 2406.14791

Convergence rates for random feature neural network approximation in molecular dynamics

Xin Huang·Petr Plechac·Mattias Sandberg·Anders Szepessy
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Abstract

Random feature neural network approximations of the potential in Hamiltonian systems yield approximations of molecular dynamics correlation observables that have the expected error $\mathcal{O}\big((K^{-1}+J^{-1/2})^{\frac{1}{2}}\big)$, for networks with $K$ nodes using $J$ data points, provided the Hessians of the potential and the observables are bounded. The loss function is based on the least squares error of the potential and regularizations, with the data points sampled from the Gibbs density. The proof uses an elementary new derivation of the generalization error for random feature networks that does not apply the Rademacher or related complexities.

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Xin Huang, Petr Plechac, Mattias Sandberg, Anders Szepessy. 2024-06-20. Convergence rates for random feature neural network approximation in molecular dynamics. https://arxiv.org/abs/2406.14791

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