Files

examples

Name		Name	Last commit message	Last commit date
parent directory ..
molnet		molnet
molnet_wle		molnet_wle
network_graph		network_graph
own_dataset		own_dataset
qm9		qm9
tox21		tox21
.gitignore		.gitignore
README.md		README.md
test_examples.sh		test_examples.sh

README.md

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

Test

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.