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aspuru-guzik-group / olympus

Olympus: a benchmarking framework for noisy optimization and experiment planning
https://aspuru-guzik-group.github.io/olympus/
MIT License
82 stars 22 forks source link

Support for "oracle" models (i.e. categorical/discrete optimization) #1

Open ennichita opened 3 years ago

ennichita commented 3 years ago

Hi! I have a quick question regarding the future prospects for the package.

A common use case for optimization is to have a dataset that fully contains your set of choices, as opposed to an analytical, continuous one. In this case, instead of training a model to emulate the experimental surface, you might want an "oracle" that just retrieves the value at any point in the dataset. Your algorithm would then be restricted to select points in the dataset, and query this oracle for the value. Is this use case in the (future) scope of the Olympus?

matteoaldeghi commented 3 years ago

Hi! This is indeed something we would like to have in the future :)