Examples

This is a collection of code examples to allow for an easy exploration of the functionalities that BoFire offers. We provide even more tutorials in the repository.

DoE

• Creating designs for constrained design spaces
• Optimizing designs with respect to various optimality criteria
• Creating designs for a custom model
• Creating designs with NChooseK constraints
• Creating full and fractional factorial designs

Bayesian Optimization for Chemistry

These examples show how the tools provided by BoFire can be used for Bayesian Optimization with some of the challenges faced in real-world experiments:

• A toy example for optimizing a reaction
• Using a Tanimoto fingerprint kernel to optimize over molecules
• Using a MultiFidelity strategy with cheap, approximate experiments

API with BoFire

You can find an examples of how BoFire can be used in APIs in separate repositories:

• The Candidates API demonstrates an API that provides get new experimental candidates based on DoE or Bayesian optimization.
• The Types API is an API to check serialized data models. For instance, a JavaScript frontend that allows the user to define an optimization domain can check its validity explicitly.