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v0.2.0

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@mottodora mottodora released this 01 Mar 10:19
· 1210 commits to master since this release
9d396e9

This is the release of v0.2.0.

New features

  • Add RSGCN (Renormalized Sepectral Graph Convolutional Network) (#89 thank you @anaruse!)
  • Add BalancedSerialIterator for imbalanced data training (#59)
  • Add ROCAUCEvaluator for binary classification task evaluation (#62)
  • Add self_connection option in construct_adj_array (#100)

Changes that break compatibility

  • return_smiles return numpy.ndarray, instead of list (#79)
  • csv_file_parser.parse and sdf_file_parser.parse methods return dict that contains dataset and smiles, instead variable length tuple (#94)

Bug fixes

  • QM9 dataset ordering (#107)

Example

  • Support SchNet inference example in tox21 example (#103)
  • Add RSGCN example in QM9, tox21 example (#89, #104)
  • Add BalancedSerialIterator, ROCAUCEvaluator sample usage in tox21 example (#60, #62)

Others

  • Dataset exploration notebook in QM9, tox21 example (#78)
  • Add many tests.

Also thank you @amaotone (#50), @kazuyaujihara (#85), @msakai (#88) and @anaruse (#89) for the implementation, documentation and example improvements!