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chainer
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chainer-chemistry
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
MIT License
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Device attribute is overridden in `BaseForwardModel`
#279
mihaimorariu
closed
5 years ago
0
Fix FutureWarning in permute_adj func
#277
natsukium
closed
5 years ago
1
Zinc 250k dataset support
#276
corochann
closed
5 years ago
2
Swap argument positions in all examples
#275
mihaimorariu
closed
5 years ago
1
Swap argument positions in all examples
#274
mihaimorariu
closed
5 years ago
0
examples/qm9/test_qm9.sh: swap parameter position to correctly recognize GPU#0
#273
jo7ueb
closed
5 years ago
3
Sample script(train_qm9.py) raises ZeroDivisionError with GPU mode
#272
jo7ueb
closed
5 years ago
2
Force the regressor to report numpy arrays
#271
mihaimorariu
closed
5 years ago
5
Arrange `links` modules
#270
natsukium
closed
5 years ago
5
Add Relational GCN
#269
natsukium
closed
5 years ago
4
remove assert check for canonical smiles
#268
corochann
closed
5 years ago
2
Add MoleculeNet model evaluation script
#267
mihaimorariu
closed
5 years ago
5
Fix test_example.sh
#266
mottodora
closed
5 years ago
2
Update the main README
#265
mihaimorariu
closed
5 years ago
3
always use canonical smiles as returned smiles
#264
corochann
closed
5 years ago
2
Use SmilesParser to make non-slow preprocessor testing
#263
corochann
closed
5 years ago
1
add kekulize option in preprocessor
#262
corochann
closed
5 years ago
1
Construct discrete edge matrix fast
#261
corochann
closed
5 years ago
1
moved construct_discrete_edge_matrix to common
#260
corochann
closed
5 years ago
2
fix for matplotlib 3.0.0, fix typo
#259
corochann
closed
5 years ago
2
Issue with classification from sd-file
#258
kienerj
closed
5 years ago
7
Update .gitignore
#257
mihaimorariu
closed
5 years ago
0
Scale output labels in the QM9 example and refactor code.
#256
mihaimorariu
closed
6 years ago
3
Support PDBbind dataset
#255
natsukium
closed
5 years ago
4
Add time order splitter
#254
natsukium
closed
5 years ago
2
Add R2 score function
#253
natsukium
closed
6 years ago
1
Add PDBbind dataset
#252
natsukium
closed
6 years ago
1
Prediction by pretrained model in own_dataset
#251
k-ujihara
closed
5 years ago
3
Fix to inverse scaling for predicted values in own_dataset
#250
k-ujihara
closed
6 years ago
1
Add example for custom dataset
#249
mihaimorariu
closed
5 years ago
5
Add research projects list in README
#248
corochann
closed
6 years ago
1
fix recommended rdkit version
#247
corochann
closed
6 years ago
1
support features indexer with length 0
#246
corochann
closed
6 years ago
3
Label scaling in the QM9 example
#245
mihaimorariu
closed
6 years ago
0
Sample weights
#244
allchemist
opened
6 years ago
5
Daily test
#243
delta2323
closed
6 years ago
1
Fix documents to remove warnings
#242
delta2323
closed
6 years ago
1
Add docs of new class and function
#241
mottodora
closed
6 years ago
0
use isomericSmiles keyword
#240
mottodora
closed
6 years ago
1
apply flake8
#239
corochann
closed
6 years ago
1
flake8
#238
corochann
closed
6 years ago
1
Use non-isometric smiles
#237
delta2323
closed
6 years ago
1
version 0.4.0
#236
corochann
closed
6 years ago
1
Fix config in clearance dataset
#235
mottodora
closed
6 years ago
1
Loosen stratified split test.
#234
mottodora
closed
6 years ago
2
Using recommended metrics in train_molnet.py
#233
mottodora
closed
6 years ago
6
Fix library version support
#232
corochann
closed
6 years ago
1
Fix supporting RdKit version for chainer chemistry
#231
corochann
closed
6 years ago
0
Fix using frac option in `get_molnet_dataset` function
#230
mottodora
closed
6 years ago
1
[WIP] input size invariant implementation for GGNN
#229
corochann
closed
5 years ago
1
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