This directory contains implementations of
These models are tested on Harvard Clean Energy Project, a molecule property prediction task.
Data can be downloaded from https://drive.google.com/drive/folders/0B0GLTTNiVPEkdmlac2tDSzBFVzg?usp=sharing
We thank Hanjun Dai and Prof. Le Song for sharing this dataset.
All codes are tested on tensorflow 0.12.0, with CUDA 8.0.
Suppose you downloaded our code at $BASEDIR/graph_knn, please run the following command to add all modules in the pythonpath.
export PYTHONPATH=$BASEDIR/graph_knn
Training:
python nntrain --train $TRAIN_FILE --valid $VALIDATION_FILE --save_dir $MODEL_DIR
Testing:
python nntrain --test $TEST_FILE --model $MODEL_DIR