chainer/chainer-chemistry
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
PythonMIT
Issues
- 7
Numpy related error in NFP tutorial
#406 opened by nshervt - 0
Can I early stopping?
#421 opened by rookiecoder-chen - 4
about transfer learning
#420 opened by rookiecoder-chen - 0
The number of input and output is inconsistent when using my own data for prediction
#419 opened by rookiecoder-chen - 1
Minor revision about example scripts
#417 opened by Minys233 - 2
Relgat example not given
#416 opened by Ujwal2910 - 1
- 6
A little question
#415 opened by rookiecoder-chen - 4
Do you also stop developing chainer chemistry?
#410 opened by hori1537 - 2
Kekulized QM9
#414 opened by nshervt - 1
- 0
Support Transformer(like deepchem)
#215 opened by mottodora - 10
Can we transfer learning?
#407 opened by hori1537 - 2
QM9 with coordinates
#404 opened by nshervt - 0
Add tests for sparse models and coo models
#401 opened by knshnb - 0
Support downloading network datasets automatically
#400 opened by knshnb - 1
Weight tying option has a bug
#399 opened by knshnb - 0
- 4
Remove IPython dependency
#387 opened by dtaniwaki - 2
ImportError: cannot import name 'set_up_predictor'
#384 opened by fr-takumaurata - 0
flexci test environment
#380 opened by corochann - 2
numpy seems to be missing in install_requires
#375 opened by yurivict - 2
How to use weavenet?
#369 opened by sorenwacker - 0
Report metrics as scalars
#281 opened by mihaimorariu - 0
Refactoring Graph Warp Module
#367 opened by corochann - 0
Add tests for GWM
#329 opened by corochann - 6
How to output predicted values?
#362 opened by TaTKSM - 3
- 2
- 2
MPNN implementation
#300 opened by Dinxin - 3
Why does evaluation of tox21 models use not test dataset but validation dataset?
#335 opened by tamuhey - 0
train_valid_split sometime fails.
#319 opened by corochann - 1
Why does GPU usage so low?
#304 opened by Dinxin - 1
MoleculeNet Model evaluation script
#211 opened by mottodora - 1
GGNN refactoring
#288 opened by corochann - 0
[bug] qm9 test_example.sh fails
#289 opened by corochann - 0
consider module name for update/graph_conv
#290 opened by corochann - 0
optimization is not executed in SchNetPreprocessor
#287 opened by corochann - 0
- 0
Swap argument positions in all examples
#274 opened by mihaimorariu - 2
- 7
Issue with classification from sd-file
#258 opened by kienerj - 6
Support PDBBind dataset
#212 opened by mottodora - 0
Label scaling in the QM9 example
#245 opened by mihaimorariu - 5
Sample weights
#244 opened by allchemist - 0
Fix supporting RdKit version for chainer chemistry
#231 opened by corochann - 1
train_molnet.py not running
#224 opened by allikeys - 0
Support "mix" type for bace dataset (classification + regfression multi-task training)
#214 opened by mottodora - 0
Support SDFFile in MoleculeNet Dataset
#213 opened by mottodora - 0
support labels option for StratifiedSplitter
#206 opened by corochann