ghutchis / bouquet

Bayesian optimization for ground state conformers
MIT License
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Benchmark BoTorch Acquisition Functions #1

Open ghutchis opened 1 year ago

ghutchis commented 1 year ago

For now, the code uses UCB with a formula favoring increasing exploration, which might make sense for finding all minima.

Benchmark # of steps required and lowest minima across a subset of the BOKEI test set:

Other interesting acquisition functions in BoTorch:

ghutchis commented 1 year ago

botorch expected improvement methods don't give the $\epsilon$ hyper parameter to push for more exploration.

It might be worth modifying the "best value" (e.g., best + 0.01) to push for more exploration like with the current UCB method.