v0.2.0
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 inconstruct_adj_array
(#100)
Changes that break compatibility
return_smiles
returnnumpy.ndarray
, instead oflist
(#79)csv_file_parser.parse
andsdf_file_parser.parse
methods returndict
that contains dataset and smiles, instead variable lengthtuple
(#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!