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Practical guidelines for the use of gradient boosting for molecular property prediction.

Davide BoldiniFrancesca GrisoniDaniel KuhnLukas FriedrichStephan A. Sieber
Published in: J. Cheminformatics (2023)
Keyphrases
  • gradient boosting
  • practical guidelines
  • prediction accuracy
  • case study
  • loss function
  • pairwise
  • benchmark datasets
  • first order logic
  • evaluation process