scripts/README.md

Running the CheMixHub benchmark

This folder contains the scripts to run the mixture model benchmark.

For details any of the CLI arguments, run python name_of_script.py --help

Creating dataset splits

If you have implemented a new dataset and want create splits for it you can use:

• make_splits.py Create splits for a CheMixHub Dataset.

  Example of CLI call: python make_splits.py --dataset_name dataset_name --split_type kfold

Running experiments

• run_cmp.py Run number of component-based split experiment for a model based on the specified YAML config file. For a detailed explanation of the YAML config file, please refer to the README.md file in the ../config folder.

  Example of CLI call: python run_cmp.py ../config/example.yaml 5 10 20

• run_cv.py Run cross validation experiment for a model based on the specified YAML config file. For a detailed explanation of the YAML config file, please refer to the README.md file in the ../config folder.

  Example of CLI call: python run_cv.py ../config/example.yaml

• run_lmo.py Run molecule exclusion-based split experiment for a model based on the specified YAML config file. For a detailed explanation of the YAML config file, please refer to the README.md file in the ../config folder.

  Example of CLI call: python run_lmo.py ../config/example.yaml

• run_model.py Runs model training and evaluation on a random split based on the specified YAML config file. For a detailed explanation of the YAML config file, please refer to the README.md file in the ../config folder.

  Example of CLI call: python run_model.py ../config/example.yaml --experiment_name test_run

• train_all_tasks.py Generate per-task configs and train one prediction checkpoint for every available dataset/property task. This is the easiest way to prepare the agent/web tooling for all currently available tasks.

  Example of CLI call: python scripts/train_all_tasks.py --skip-existing

• run_temp.py Run temperature range-based split experiment for a model based on the specified YAML config file. For a detailed explanation of the YAML config file, please refer to the README.md file in the ../config folder.

  Example of CLI call: python run_temp.py ../config/example.yaml --physics_based

Running dataset statistics scripts

• run_group_features.py

• run_rot_bond.py