README.md

SCHull Respository

This is the official repository for the SCHull models.

Installation

To install the requirements for the SCHull models, you can use the following command:

pip install -r requirements.txt

Usage

All datasets are downloaded and processed at runtime. They are stored in a /root/workspace/data/ directory.

Synthetic Experiments

The synthetic experiments $n$-chains and NestedSquares can be found in the /docs/ directory. These jupyter notebooks contain the code to generate the results in the paper.

Benchmark Experiments

The benchmark experiments on molecule datasets can be run using either of the two following commands:

python main_qm9.py
python main_md17.py

The benchmark experiments on molecule datasets can be run using either of the two following commands:

python main_fold_reat.py --dataset [DATASET]
python main_lba.py