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bofire

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Experimental design and (multi-objective) bayesian optimization.

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## **BoFire** — **B**ayesian **O**ptimization **F**ramework **I**ntended for **R**eal **E**xperiments

BoFire is a powerful Python package that serves as a comprehensive framework for experimental design. BoFire is designed to empower researchers, data scientists, engineers, and enthusiasts who are venturing into the world of Design of Experiments (DoE) and Bayesian optimization (BO) techniques. BoFire is developed by BO practitioners from the chemical and pharmaceutical industry and academic partners, with a focus on solving real-world experimental design and optimization challenges like reaction, formulation, digital twin and closed-loop optimization.  It is actively used by hundreds of users across leading organizations such as Agilent, BASF, Bayer, Boehringer Ingelheim and Evonik.

Why BoFire? BoFire ...

- supports mixed continuous, discrete and categorical parameter spaces for system inputs and outputs,
- separates objectives (minimize, maximize, close-to-target) from the outputs on which they operate,
- supports different specific and generic constraints as well as black-box output constraints,
- supports single and multi-objective Bayesian optimization,
- supports built-in chemical encodings and kernels to boost surrogate performance for optimization problems including molecules,
- can provide flexible DoEs that fulfill constraints,
- provides sampling methods for constrained mixed variable spaces,
- provides seamless integration into RESTful APIs, by builtin serialization capabilities for problems, optimization strategies and surrogates,
- includes an agentic `LLMStrategy` that proposes candidates by prompting a large language model with the problem description and prior experiments — useful for cold starts and domains where written context informs proposals.

## Getting started

In our [docs](https://experimental-design.github.io/bofire/), you can find all different options for the [BoFire installation](https://experimental-design.github.io/bofire/install.html). For basic BoFire Bayesian optimization features using [BoTorch](https://botorch.org/) which depends on
[PyTorch](https://pytorch.org/), you need to run

```
pip install bofire[optimization]
```

For a more complete introduction to BoFire, please look in our [docs](https://experimental-design.github.io/bofire/).

### Optimization problem

Let us consider a test function for single-objective optimization - the [Himmelblau's function](https://en.wikipedia.org/wiki/Himmelblau%27s_function). The Himmelblau's function has four identical local minima used to test the performance of optimization algorithms. The optimization domain of the Himmelblau's function is illustrated below together with the four minima marked red.

### Defining the optimization output

Let's consider the single continuous output variable *y* of the Himmelblau's function with the objective to minimize it. In BoFire's terminology, we create a `MinimizeObjective` object to define the optimization objective of a `Continuous Output` feature.

```Python
from bofire.data_models.features.api import ContinuousOutput
from bofire.data_models.objectives.api import MinimizeObjective

objective = MinimizeObjective()
output_feature = ContinuousOutput(key="y", objective=objective)
```

For more details on `Output` features and `Objective` objects, see the respective sections in our [docs](https://experimental-design.github.io/bofire/).

### Defining the optimization inputs

For the two continuous input variables of the Himmelblau's function *x1* and *x2*, we create two `ContinuousInput` features including boundaries following BoFire's terminology.

```Python
from bofire.data_models.features.api import ContinuousInput

input_feature_1 = ContinuousInput(key="x1", bounds=[-5, 5])
input_feature_2 = ContinuousInput(key="x2", bounds=[-5, 5])
```

For more details on `Input` features, see the respective sections in our [docs](https://experimental-design.github.io/bofire/).

### Defining the optimization domain

In BoFire's terminology, `Domain` objects fully describe the search space of the optimization problem. `Input` and `Output` features are optionally bound with `Constraint` objects to specify allowed relationships between the parameters. Here, we will run an unconstrained optimization. For more details, see the respective sections in our [docs](https://experimental-design.github.io/bofire/).

```Python
from bofire.data_models.domain.api import Domain, Inputs, Outputs

domain = Domain(
    inputs=Inputs(features=[input_feature_1, input_feature_2]),
    outputs=Outputs(features=[output_feature]),
)
```

### Draw candidates and execute experiments

Let's define the Himmelblau's function to evaluate points in the domain space.

```Python
def himmelblau(x1, x2):
    return (x1**2 + x2 - 11) ** 2 + (x1 + x2**2 - 7) ** 2
```

To initialize an iterative Bayesian optimization loop, let's first randomly draw 10 samples from the domain. In BoFire's terminology, those suggested samples are called `Candidates`.

```Python
candidates = domain.inputs.sample(10, seed=13)

print(candidates)
```
```plaintext
>           x1        x2
>  0  1.271053  1.649396
>  1 -5.012360 -1.907210
>  2 -4.541719  5.609014
>  3  ...       ...
```

Let's evaluate the function output for the randomly drawn candidates using the `himmelblau` function to obtain `Experiments` in BoFire's terminology.

```Python
experimental_output = candidates.apply(
    lambda row: himmelblau(row["x1"], row["x2"]), axis=1
)

experiments = candidates.copy()
experiments["y"] = experimental_output

print(experiments)
```

```plaintext
>           x1        x2           y
>  0  1.271053  1.649396   68.881387
>  1 -5.012360 -1.907210  219.383137
>  2 -4.541719  5.609014  628.921615
>  3 ...        ...       ...
```

For more details on candidates and experiments, see the respective sections in our [docs](https://experimental-design.github.io/bofire/).

### Defining an optimization strategy

Let's specify the strategy how the Bayesian optimization campaign should be conducted. Here, we define a single-objective Bayesian optimization strategy and pass the optimization domain together with a acquisition function. Here, we use logarithmic expected improvement `qLogEI` as the acquisition function.

```Python
from bofire.strategies.api import SoboStrategy
from bofire.data_models.acquisition_functions.api import qLogEI

sobo_strategy = SoboStrategy.make(
    domain=domain, acquisition_function=qLogEI(), seed=19
)

```

It is possible to separate BoFire into serializable parameters and a functional part. We call the serializable parameters usually data models.
This is especially helpful when working with REST APIs.
See the respective sections in our [docs](https://experimental-design.github.io/bofire/docs/userguides/data_models_functionals.html).

### Run the optimization loop

To run the optimization loop using BoFire's terminology, we first `tell` the strategy object about the experiments we have already executed.

```Python
sobo_strategy.tell(experiments=experiments)
```

We run the optimization loop for 30 iterations. In each iteration, we `ask` the strategy object to suggest one new candidate, which is returned as a list containing a single item. We then perform a new experiment by evaluating the Himmelblau function output of this candidate. After completing the experiment, we add the new data to our existing experiments and `tell` the strategy object about the updated dataset. This process is repeated for each of the 30 iterations.

```Python
for _ in range(30):
    new_candidates = sobo_strategy.ask(candidate_count=1)

new_experiments = new_candidates.copy()
    new_experiments["y"] = new_candidates.apply(
        lambda row: himmelblau(row["x1"], row["x2"]), axis=1
    )

sobo_strategy.tell(experiments=new_experiments)
```

The optimization behavior of the strategy is shown in the animated figure below. The four minima are marked red, the experiments carried out are marked blue with blue lines connecting them. The contours are indicating the predicted mean of the current model of each iteration.

## Documentation

Documentation including a section on how to get started can be found under https://experimental-design.github.io/bofire/.

## Reference

We would love for you to use BoFire in your work! If you do, please cite [our paper](http://jmlr.org/papers/v26/24-1540.html):

@article{durholt2024bofire,
      author  = {Johannes P. D{\"{u}}rholt and Thomas S. Asche and Johanna Kleinekorte and Gabriel Mancino-Ball and Benjamin Schiller and Simon Sung and Julian Keupp and Aaron Osburg and Toby Boyne and Ruth Misener and Rosona Eldred and Chrysoula Kappatou and Robert M. Lee and Dominik Linzner and Wagner Steuer Costa and David Walz and Niklas Wulkow and Behrang Shafei},
      title   = {BoFire: Bayesian Optimization Framework Intended for Real Experiments},
      journal = {Journal of Machine Learning Research},
      year    = {2025},
      volume  = {26},
      number  = {204},
      pages   = {1--7},
      url     = {http://jmlr.org/papers/v26/24-1540.html}
    }

Bayesian optimization in BoFire is based on META's [BoTorch library](https://botorch.org/). For BoTorch, please cite also the [botorch paper](https://proceedings.neurips.cc/paper_files/paper/2020/hash/f5b1b89d98b7286673128a5fb112cb9a-Abstract.html):

@inproceedings{NEURIPS2020_f5b1b89d,
        author = {Balandat, Maximilian and Karrer, Brian and Jiang, Daniel and Daulton, Samuel and Letham, Ben and Wilson, Andrew G and Bakshy, Eytan},
        booktitle = {Advances in Neural Information Processing Systems},
        editor = {H. Larochelle and M. Ranzato and R. Hadsell and M.F. Balcan and H. Lin},
        pages = {21524--21538},
        publisher = {Curran Associates, Inc.},
        title = {BoTorch: A Framework for Efficient Monte-Carlo Bayesian Optimization},
        url = {https://proceedings.neurips.cc/paper_files/paper/2020/file/f5b1b89d98b7286673128a5fb112cb9a-Paper.pdf},
        volume = {33},
        year = {2020}
    }

For optimization over molecular species, the molecular kernels introduced in the [GAUCHE library](https://github.com/leojklarner/gauche) are implemented in BoFire. If you use the molecular kernels in BoFire please cite also the [GAUCHE paper](https://proceedings.neurips.cc/paper_files/paper/2023/hash/f2b1b2e974fa5ea622dd87f22815f423-Abstract-Conference.html):

@inproceedings{NEURIPS2023_f2b1b2e9,
        author = {Griffiths, Ryan-Rhys and Klarner, Leo and Moss, Henry and Ravuri, Aditya and Truong, Sang and Du, Yuanqi and Stanton, Samuel and Tom, Gary and Rankovic, Bojana and Jamasb, Arian and Deshwal, Aryan and Schwartz, Julius and Tripp, Austin and Kell, Gregory and Frieder, Simon and Bourached, Anthony and Chan, Alex and Moss, Jacob and Guo, Chengzhi and D\"{u}rholt, Johannes Peter and Chaurasia, Saudamini and Park, Ji Won and Strieth-Kalthoff, Felix and Lee, Alpha and Cheng, Bingqing and Aspuru-Guzik, Alan and Schwaller, Philippe and Tang, Jian},
        booktitle = {Advances in Neural Information Processing Systems},
        editor = {A. Oh and T. Naumann and A. Globerson and K. Saenko and M. Hardt and S. Levine},
        pages = {76923--76946},
        publisher = {Curran Associates, Inc.},
        title = {GAUCHE: A Library for Gaussian Processes in Chemistry},
        url = {https://proceedings.neurips.cc/paper_files/paper/2023/file/f2b1b2e974fa5ea622dd87f22815f423-Paper-Conference.pdf},
        volume = {36},
        year = {2023}
    }

## Contributing

See our [Contributing](./CONTRIBUTING.md) guidelines. If you are not sure about something or find bugs, feel free to create an issue.

By contributing you agree that your contributions will be licensed under the same license as BoFire: [BSD 3-Clause License](./LICENSE).

## Versioning

Starting with release `0.1.0`, we follow a pragmatic versioning scheme.

```
BIGRELEASE.MAJOR.MINOR
```

Thereby, `BIGRELEASE` and `MAJOR` releases can contain breaking changes to our public API. Vice versa, every breaking change of our API
is at least a `MAJOR` release.

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