Test if higher-order data structure can perform better than general GNNs on molecular graphs
- follow the instruction in TopoModelX
- install graph-tool by
conda install graph-tool=2.58=py311h35b2f40_1 -c conda-forge
To preprocess the molecular graph datasets for training models, run the following command:
python data/preprocess.py --dataset QM9
python data/preprocess_for_nspdk.py --dataset QM9
and then run the cells in ``