kth.sePublications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Convergence rates for random feature neural network approximation in molecular dynamics
KTH, School of Engineering Sciences (SCI), Mathematics (Dept.), Numerical Analysis, Optimization and Systems Theory.ORCID iD: 0000-0002-1899-2314
University of Delaware, Department of Mathematical Sciences.ORCID iD: 0000-0003-2102-4485
KTH, School of Engineering Sciences (SCI), Mathematics (Dept.), Numerical Analysis, Optimization and Systems Theory.ORCID iD: 0000-0003-2669-359X
KTH, School of Engineering Sciences (SCI), Mathematics (Dept.), Numerical Analysis, Optimization and Systems Theory.ORCID iD: 0000-0002-0869-4209
2025 (English)In: BIT Numerical Mathematics, ISSN 0006-3835, E-ISSN 1572-9125, Vol. 65, no 1, article id 9Article in journal (Refereed) Published
Abstract [en]

Random feature neural network approximations of the potential in Hamiltonian systems yield approximations of molecular dynamics correlation observables that have the expected error OK-1+J-1212, 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.

Place, publisher, year, edition, pages
Springer Nature , 2025. Vol. 65, no 1, article id 9
Keywords [en]
Canonical molecular dynamics, Correlation observable, Generalization error estimate, Neural network approximation, Random Fourier feature representation
National Category
Computational Mathematics Probability Theory and Statistics
Identifiers
URN: urn:nbn:se:kth:diva-358666DOI: 10.1007/s10543-025-01052-1ISI: 001399507600001Scopus ID: 2-s2.0-85217776125OAI: oai:DiVA.org:kth-358666DiVA, id: diva2:1929320
Funder
Swedish Research Council, 2019-03725KTH Royal Institute of Technology
Note

QC 20250226

Available from: 2025-01-20 Created: 2025-01-20 Last updated: 2025-02-26Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Authority records

Huang, XinSandberg, MattiasSzepessy, Anders

Search in DiVA

By author/editor
Huang, XinPlecháč, PetrSandberg, MattiasSzepessy, Anders
By organisation
Numerical Analysis, Optimization and Systems Theory
In the same journal
BIT Numerical Mathematics
Computational MathematicsProbability Theory and Statistics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 39 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf