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Methods in PES-Learn: Direct-Fit Machine Learning of Born-Oppenheimer Potential Energy Surfaces

Ian T Beck1, Justin M Turney1, Henry F Schaefer1

  • 1Department of Chemistry, Center for Computational Quantum Chemistry, University of Georgia, Athens, GA 30602, USA.

Molecules (Basel, Switzerland)
|January 10, 2026
PubMed

Keywords:
kernel ridge regressionmachine learningneural networkspotential energy surface

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