Benchmarking Quantum Chemistry Methods in Calculations of Electronic Excitations.

Bella L. GrigorenkoVladimir A. MironovIgor V. PolyakovAlexander V. Nemukhin
Published in: Supercomput. Front. Innov. (2018)
Keyphrases
  • significant improvement
  • machine learning methods
  • feature extraction
  • database
  • machine learning
  • computer vision
  • multiscale
  • preprocessing
  • benchmark datasets
  • statistical models