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Predicting Autoxidation of Sulfides in Drug-like Molecules Using Quantum Mechanical/Density Functional Theory Methods.

Arnab BoseGabriel A. Valdivia-BerroetaNina C. Gonnella
Published in: J. Chem. Inf. Model. (2024)
Keyphrases
  • preprocessing
  • machine learning
  • machine learning methods
  • significant improvement
  • benchmark datasets
  • qualitative and quantitative