<p>Random feature neural network approximations of the potential in Hamiltonian systems yield approximations of molecular dynamics correlation observables that have the expected error <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="10543_2025_1052_Article_IEq1.gif" Format="GIF" Height="45" Rendition="HTML" Resolution="72" Type="Linedraw" Width="152" /> </InlineMediaObject> <EquationSource Format="TEX">\(\mathcal {O}\left( \left( K^{-1}+J^{-\frac{1}{2}}\right) ^{\frac{1}{2}}\right) \)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mi mathvariant="script">O</mi> <mfenced close=")" open="("> <msup> <mfenced close=")" open="("> <msup> <mi>K</mi> <mrow> <mo>-</mo> <mn>1</mn> </mrow> </msup> <mo>+</mo> <msup> <mi>J</mi> <mrow> <mo>-</mo> <mfrac> <mn>1</mn> <mn>2</mn> </mfrac> </mrow> </msup> </mfenced> <mfrac> <mn>1</mn> <mn>2</mn> </mfrac> </msup> </mfenced> </mrow> </math></EquationSource> </InlineEquation>, for networks with <i>K</i> nodes using <i>J</i> 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 a new derivation of the generalization error for random feature networks that does not apply the Rademacher or related complexities.</p>

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Convergence rates for random feature neural network approximation in molecular dynamics

  • Xin Huang,
  • Petr Plecháč,
  • Mattias Sandberg,
  • Anders Szepessy

摘要

Random feature neural network approximations of the potential in Hamiltonian systems yield approximations of molecular dynamics correlation observables that have the expected error \(\mathcal {O}\left( \left( K^{-1}+J^{-\frac{1}{2}}\right) ^{\frac{1}{2}}\right) \) O K - 1 + J - 1 2 1 2 , 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 a new derivation of the generalization error for random feature networks that does not apply the Rademacher or related complexities.