Official implemention of Approximation-Aware Bayesian Optimization https://arxiv.org/abs/2406.04308. This repository includes code to run the EULBO method propsed in the paper as well as all beaseline methods on all tasks from the paper.
This repo it set up to automatically track optimization progress using the Weights and Biases (wandb) API. Wandb stores and updates data during optimization and automatically generates live plots of progress. If you are unfamiliar with wandb, we recommend creating a free account here: https://wandb.ai/site
This repository uses git lfs to store larger data files and model checkpoints. Git lfs must therefore be installed before cloning the repository.
conda install -c conda-forge git-lfsTo set up the environment we used to run all tasks for this paper, we recommend using docker. You can use the public docker image nmaus/opt (https://hub.docker.com/r/nmaus/opt), or build it yourself using docker/Dockerfile.
The above nmaus/opt docker image has all needed requirements to runn all tasks in the paper except for the LassoBench DNA task. This task requires the following additional steps to setup. These steps can be done after initializing the nmaus/opt docker image which has all other requirements for running AABO.
git clone https://github.com/ksehic/LassoBench.git
cd LassoBench/
pip install -e .cd scripts
python3 run_bo.py --task_id $TASK_ID --eulbo True - run - done cd scripts
python3 run_bo.py --task_id $TASK_ID --eulbo True --use_kg True - run - done cd scripts
python3 run_bo.py --task_id $TASK_ID --eulbo False - run - done Add following arg to any of the run commands above to run with global BO
--use_turbo FalseUse the following argument to specify the optimization task you'd like to run by providing the string id for the desired task task:
--task_id $TASK_IDThis code base provides support for the following optimization tasks:
| task_id | Full Task Name |
|---|---|
| hartmann6 | Hartmann 6D |
| lunar | Lunar Lander |
| rover | Rover |
| dna | Lasso DNA |
| osmb | Osimertinib MPO |
| fexo | Fexofenadine MPO |
| med1 | Median molecules 1 |
| med2 | Median molecules 2 |