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Molecular-orbital-based Machine Learning for Open-shell and Multi-reference Systems with Kernel Addition Gaussian Process Regression.

Lixue ChengJiace SunJ. Emiliano DeustuaVignesh C. BhethanabotlaThomas F. Miller III
Published in: CoRR (2022)
Keyphrases
  • gaussian process regression
  • machine learning
  • gaussian processes
  • gaussian process
  • covariance function
  • computer vision
  • support vector
  • kernel methods
  • data mining
  • feature space
  • active learning
  • learning tasks