v1.1.0

This release contains the new folder structure for the utils functions.

v1.0.0

This release is the one which was used to generate the results for the maxsmi paper, see https://doi.org/10.1016/j.ailsci.2021.100014 .

Submission

This release addresses a few key points:

• Updated README: more content: project description, folder structure, examples, ...
• Analysis of results in notebooks (see maxsmi/results_analysis/).
• Prediction tool: save the weights of the Maxsmi models for out-of-sample prediction (see maxsmi/prediction_models/).
• Documentation update: example on user prediction and more detailed examples.

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