BoFire: Bayesian Optimization Framework Intended for Real Experiments
Abstract
Our open-source Python package BoFire combines Bayesian Optimization (BO) with other design of experiments (DoE) strategies focusing on developing and optimizing new chemistry. Previous BO implementations, for example as they exist in the literature or software, require substantial adaptation for effective real-world deployment in chemical industry. BoFire provides a rich feature-set with extensive configurability and realizes our vision of fast-tracking research contributions into industrial use via maintainable open-source software. Owing to quality-of-life features like JSON-serializability of problem formulations, BoFire enables seamless integration of BO into RESTful APIs, a common architecture component for both self-driving laboratories and human-in-the-loop setups. This paper discusses the differences between BoFire and other BO implementations and outlines ways that BO research needs to be adapted for real-world use in a chemistry setting.
Cite
Text
Dürholt et al. "BoFire: Bayesian Optimization Framework Intended for Real Experiments." Machine Learning Open Source Software, 2025.Markdown
[Dürholt et al. "BoFire: Bayesian Optimization Framework Intended for Real Experiments." Machine Learning Open Source Software, 2025.](https://mlanthology.org/mloss/2025/durholt2025jmlr-bofire/)BibTeX
@article{durholt2025jmlr-bofire,
title = {{BoFire: Bayesian Optimization Framework Intended for Real Experiments}},
author = {Dürholt, Johannes P. and Asche, Thomas S. and Kleinekorte, Johanna and Mancino-Ball, Gabriel and Schiller, Benjamin and Sung, Simon and Keupp, Julian and Osburg, Aaron and Boyne, Toby and Misener, Ruth and Eldred, Rosona and Kappatou, Chrysoula and Lee, Robert M. and Linzner, Dominik and Costa, Wagner Steuer and Walz, David and Wulkow, Niklas and Shafei, Behrang},
journal = {Machine Learning Open Source Software},
year = {2025},
pages = {1-7},
volume = {26},
url = {https://mlanthology.org/mloss/2025/durholt2025jmlr-bofire/}
}