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experimental-design / bofire

Experimental design and (multi-objective) bayesian optimization.
https://experimental-design.github.io/bofire/
BSD 3-Clause "New" or "Revised" License
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Feature/categorical molecular2 #260

Closed jduerholt closed 1 year ago

jduerholt commented 1 year ago

This PR adds the CategoricalMolecularInput feature.

simonsung06 commented 1 year ago

@jduerholt Changes and additions look good to me.

One comment about model building when we have the different input types. As it is now, we would stick to using MixedSingleTaskGP, for example, when we have CategoricalMolecularInput with them treated as categoricals? i.e. Not using an additional hypothetical "molecular_kernel" argument.