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CHANGELOG.md

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Change Log

0.7.0 [Unreleased]

0.6.0 [21/06/2021]

New

  • Add interface to scikit regressors (#85)
  • Add interface to HDF5 to store the training results (#88)
  • Add interface to GPyTorch (#90)

Changed

  • Fix prediction functionality (#81)
  • Return predicted and expected values scaled back (#90)

0.5.0 [04/05/2021]

Changed

  • Fix graph neural network implementation (#59)
  • Rename the graph neural network to MPNN (message passing NN)

New

  • Interface to se3-transformer (#57)
  • Calculate a guess to the molecular coordinates using a force field optimization
  • Add bond distance as feature for the GNN using the optimized geometries (#59)
  • Add early stopping functionality

0.4.0 [02/10/2020]

Changed

  • Removed duplicate CAT functionality (#36)
  • Moved the properties computation and filtering to its own repo(#44, #45)

0.3.0 [21/08/2020]

New

  • Introduce Pipeline to filter ligands (#13, #26)
  • Use SCScore
  • Use Horovod to distribute the training
  • Add mypy test

0.2.0 [25/02/2020]

New

  • Allow to train in GPU.
  • Use Pytorch-geometric to create molecular graph convolutional networks.

Changed

0.1.0

New

  • Interface to deepchem to generate regression models.
  • Interface to CAT to compute solvation energies and activity coefficients.
  • Train or predict values for a set of smiles using a statistical model.