CMOBO

Contains experiment codes for CMOBO over the test functions mentioned in the paper.

Environment

Experiments were conducted in Python 3.10.6. See hardware.txt for detialed hardware settings.

The Python packages used are:

• BoTorch
• Torch
• numpy
• gpytorch
• platypus
• scipy
• GAUCHE

The details have been included in the requirements.txt file, and can be installed with the following command:

pip install -r requirements.txt

For platypus, see platypus.

Structure

The repository is structured as follows. The CMOBO/experiments_CMOBO directory contains the implementation for the corresponding benchmarks. The CMOBO/experiments_non_constrained directory contains the non-constrained version of two baselines. CMOBO/datasets contains the necessary data files.

CMOBO/
├── datasets/
│   ├── caco2++.ipynb
│   ├── caco_domain.pt
│   ├── caco_target.pt
│   ├── domain_ESOL.pt
│   ├── ESOL.ipynb
│   ├── target_ESOL.pt
│   └── TDC.py
├── experiments_CMOBO/
│   ├── branin-currin_CMOBO_exp.ipynb
│   ├── C2-DTLZ2_CMOBO_exp.ipynb
│   ├── caco-2++_CMOBO_exp.ipynb
│   ├── disc_brake_design_CMOBO_exp.ipynb
│   ├── ESOL+_CMOBO_exp.ipynb
│   ├── penicillin_CMOBO_exp.ipynb
│   └── toy_CMOBO_exp.ipynb
├── experiments_non_constrained/
│   ├── qNEHVI_peni_unconstrained.ipynb
│   └── qNEHVI_toy_unconstrained.ipynb
├── README.md
├── requirements.txt
├── hardware.txt
└── toolkits/
    ├── Customized_Kernels.py
    ├── metrics.py
    └── peni.py

toolkits

the toolkits file contains peni.py, design.py and metrics.py

• peni.py and design.py are numpy implementations of the Penicillin Function and the Disc Brake Design Problem.
• metrics.py contains the implementations of the performance metrics mentioned in the paper.