Simulations

Simulation runs

This version is the one that was used to run all the simulations (on a cluster):

• The three datasets
  • ESOL
  • free_solv
  • lipophilicity
• The three machine learning models
  • CONV1D
  • CONV2D
  • RNN
• The five augmentation strategies:
  • no augmentation
  • augmentation without duplication
  • augmentation with duplication
  • augmentation with reduced duplication
  • augmentation maximum estimation
• Finer and coarser grid length:
  • 1 : 20 : 1
  • 20 : 100 : 10