Understanding kernel ridge regression : Common behaviors from simple functions to density functionals

Vu, Kevin; Snyder, John C.; Li, Li; Rupp, Matthias; Chen, Brandon F.; Khelif, Tarek; Müller, Klaus-Robert; Burke, Kieron

Understanding kernel ridge regression : Common behaviors from simple functions to density functionals

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Datum

2015

Autor:innen

Vu, Kevin

Snyder, John C.

Li, Li

Rupp, Matthias

Chen, Brandon F.

Khelif, Tarek

Müller, Klaus-Robert

Burke, Kieron

Publikationstyp

Zeitschriftenartikel

Publikationsstatus

Published

Erschienen in

International Journal of Quantum Chemistry ; 115 (2015), 16. - S. 1115-1128. - Wiley-Blackwell. - ISSN 0020-7608. - eISSN 1097-461X

Zusammenfassung

Accurate approximations to density functionals have recently been obtained via machine learning (ML). By applying ML to a simple function of one variable without any random sampling, we extract the qualitative dependence of errors on hyperparameters. We find universal features of the behavior in extreme limits, including both very small and very large length scales, and the noise‐free limit. We show how such features arise in ML models of density functionals.

Fachgebiet (DDC)

004 Informatik

Schlagwörter

machine learning, hyperparameters optimization, noise‐free curve, extreme behaviors, density functional theory

Zitieren

ISO 690

VU, Kevin, John C. SNYDER, Li LI, Matthias RUPP, Brandon F. CHEN, Tarek KHELIF, Klaus-Robert MÜLLER, Kieron BURKE, 2015. Understanding kernel ridge regression : Common behaviors from simple functions to density functionals. In: International Journal of Quantum Chemistry. Wiley-Blackwell. 115(16), pp. 1115-1128. ISSN 0020-7608. eISSN 1097-461X. Available under: doi: 10.1002/qua.24939

BibTex

@article{Vu2015Under-52126,
  year={2015},
  doi={10.1002/qua.24939},
  title={Understanding kernel ridge regression : Common behaviors from simple functions to density functionals},
  number={16},
  volume={115},
  issn={0020-7608},
  journal={International Journal of Quantum Chemistry},
  pages={1115--1128},
  author={Vu, Kevin and Snyder, John C. and Li, Li and Rupp, Matthias and Chen, Brandon F. and Khelif, Tarek and Müller, Klaus-Robert and Burke, Kieron}
}

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