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Chainer Chemistry examples

These examples are implemented to train the model.

  • Tox21: 12 types of toxity classification
  • QM9: Chemical property regression
  • Own dataset: Own dataset (prepared in csv format) regression
  • Molcule Net: Various dataset for both classification and regression


To test code of all examples, run

bash -x test_examples.sh -1 # for CPU
bash -x test_examples.sh 0  # for GPU

If you encounter errors, please report them to Github issues along with error logs. We appreciate your help.