v0.5.0
This is the release note of v0.5.0. See here for the complete list of solved issues and merged PRs.
Independent graph convolution layers
New features
Model, Link
-
GGNN: support num_edge_type as argument (#294)
-
Add StandardScaler link (#309)
-
Add GraphMLP (#295)
-
GGNN input size invariant support (#297)
-
NFP input size invariant support (#296)
Functions
- softmax with mask (#306)
Dataset
- Add PDBBind dataset (in MoleculeNet) (#255)
- Add Zinc 250k dataset (#276)
- Add
kekulize
option in preprocessor (#262)
Saliency modules
Utils
- util function for save/load files to json (#303)
Evaluator
- Add R2 score evaluator (#253)
Splitter
- Add time order splitter (#254)
Changes that break compatibility
- always return canonical smiles from parser (#264)
- move
construct_discrete_edge_matrix
tocommon
(#260) - Separate links to modules (#270)
Bug fixes
- Inverse scaling for predicted values (#250, Thank you @kazuyaujihara)
- Fix FutureWarning in
permute_adj
(#277) - report metrics as scalars (#282)
- Rename
device_id
insideBaseForwardModel
for chainer v6 (#280)