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Ensemble completeness in conformer sampling: the case of small macrocycles.

Lea SeepAnne BoninKatharina MeierHolger DiedamAndreas H. Göller
Published in: J. Cheminformatics (2021)
Keyphrases
  • imbalanced data
  • data sets
  • neural network
  • artificial intelligence
  • ensemble methods
  • random sampling
  • ensemble learning
  • random forests
  • sampling algorithm
  • real time
  • website
  • classification accuracy
  • data quality