Comments (2)
Fixed by creating a subset DF group_data1, and using it for 'find optimal capacity' and 'do hparams opt' section.
from polygnn.
Hi @kietbphan, it looks like your error is not from polygnn
but from sklearn
. Perhaps it is because master_data
and group_train_data.prop
are not of equal length.
from polygnn.
Related Issues (20)
- Create a `example_predict.py` file
- Update citation details
- Smiles Key Error HOT 9
- Poor Prediction Results HOT 4
- Memory Allocation Error HOT 3
- Issue with installation HOT 7
- smiles_featurizer;'ValueError: Invalid repeat unit. Periodic bond types are mismatching.' HOT 2
- whole data access HOT 4
- Running with CUDA 12.3 HOT 1
- About Dataset HOT 3
- Direct access to fingerprints HOT 1
- ModuleNotFoundError: No module named 'distutils.cmd' HOT 2
- Add option for stereochemistry to Atom and Bond configs
- matrix multiplication errors while training HOT 2
- Model seemingly not converging HOT 2
- After successful installation, running polygnn shows error with torch HOT 9
- some questions about the dataset HOT 4
- Debugging Matrix Multiplication Error HOT 2
- Update wheel version
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