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b-shields / edbo

Experimental Design via Bayesian Optimization
MIT License
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Can we put constraints on the search space? #13

Closed rzc331 closed 3 years ago

rzc331 commented 3 years ago

Hello, I can see in the examples that the chemical space is built in a hypercubic way. However, in my case I cannot reach all the points in this hypercube, instead I will need to put some constraints (e.g. the summation of coords value on all the axis is less than 1).

Just wondering if we are allowed to do that using edbo, thanks!

b-shields commented 3 years ago

Sorry for the late response. You can constrain the search space. However, you will need to do it by explicitly selecting the points. This is because edbo is designed to optimize over an arbitrary search space passed as a pandas DataFrame. edbo will optimize over whatever you pass as the domain. https://b-shields.github.io/edbo/bro.html