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MultiChem: predicting chemical properties using multi-view graph attention network

Environment

  • Conda 24.7.1
  • CUDA 11.3

Requirements

conda env create --file requirements.yaml

Example

Create 30 seeds

python ./example_data/thirty_data/make_dataset.py tox21

Training

python run.py --train_file ./example_data/thirty_data/tox21/fold_0/train.csv --val_file ./example_data/thirty_data/tox21/fold_0/valid.csv --test_file ./example_data/thirty_data/tox21/fold_0/test.csv --log_dir ./Log_thirty/tox21/fold_0 --batch_size 256 --label_size 12 --gpus 0 --learning --task_type 0

Prediction

python run.py --train_file ./example_data/thirty_data/tox21/fold_0/train.csv --val_file ./example_data/thirty_data/tox21/fold_0/valid.csv --test_file ./example_data/thirty_data/tox21/fold_0/test.csv --log_dir ./Log_thirty/tox21/fold_0 --batch_size 256 --label_size 12 --gpus 0 --predict --task_type 0