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Predict example refactor #136

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Apr 13, 2018
Merged

Predict example refactor #136

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f8b01be
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corochann Apr 13, 2018
c5b455a
update example
corochann Apr 13, 2018
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12 changes: 10 additions & 2 deletions examples/tox21/predict_tox21.py → ...es/tox21/predict_tox21_with_classifier.py
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Original file line number Diff line number Diff line change
Expand Up @@ -14,7 +14,13 @@

from chainer_chemistry import datasets as D
from chainer_chemistry.dataset.converters import concat_mols
from chainer_chemistry.models.prediction import Classifier
try:
from chainer_chemistry.models.prediction import Classifier
except ImportError:
print('[WARNING] If you want to use Classifier in Chainer Chemistry, '
'please install the library from master branch.\n See '
'https://github.com/pfnet-research/chainer-chemistry#installation'
' for detail.')
from chainer_chemistry.training.extensions.roc_auc_evaluator import \
ROCAUCEvaluator

Expand All @@ -23,7 +29,6 @@


# Disable errors by RDKit occurred in preprocessing Tox21 dataset.

lg = RDLogger.logger()
lg.setLevel(RDLogger.CRITICAL)

Expand Down Expand Up @@ -101,6 +106,9 @@ def main():
# ---- predict ---
print('Predicting...')

# We need to feed only input features `x` to `predict`/`predict_proba`.
# This converter extracts only inputs (x1, x2, ...) from the features which
# consist of input `x` and label `t` (x1, x2, ..., t).
def extract_inputs(batch, device=None):
return concat_mols(batch, device=device)[:-1]

Expand Down