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Determining Lennard-Jones Parameters Using Multiscale Target Data through Presampling-Enhanced, Surrogate-Assisted Global Optimization.

Max MüllerAlexander HaggRobin StrickstrockMarco HülsmannAlexander AsterothKarl N. KirschnerDirk Reith
Published in: J. Chem. Inf. Model. (2023)
Keyphrases
  • global optimization
  • data sets
  • multiscale
  • database
  • image segmentation
  • data analysis
  • metadata
  • input data
  • parameter estimation
  • measured data
  • global optima