conda create -n odor_pom python=3.9
conda activate odor_pom
pip3 install torch torchvision torchaudio
pip install --pre deepchem
pip install dgl -f https://data.dgl.ai/wheels/cu117/repo.html
pip install dglgo -f https://data.dgl.ai/wheels-test/repo.html
pip install dgllife
pip install pytest
pip install ipykernel
conda activate odor_pom
cd MPNN
python multi_gpu_random_search_cv.py
NOTE: n_jobs parameter in multi_gpu_random_search_cv() should be equal to no of GPUs available to do the computations.