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Bayesian Optimization
over Combinatorial Spaces
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Application #1: Drug/Vaccine Design
Accelerate the discovery of promising designs
Credit:
MIMA healthcare
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Application #2: Nanoporous Materials Design
Sustainability applications
Storing gases (e.g., hydrogen powered cars)
Separating gases (e.g., carbon dioxide from flue gas of
coalfired power plants)
Detecting gases (e.g., detecting pollutants in outdoor air)
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Combinatorial BO: The Problem
Goal: find optimized combinatorial structures
Many other science and engineering applications
Drug design
Hardware design
Material design
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Combinatorial BO: The Problem
Given: a combinatorial space of structures (e.g.,
sequences, graphs) and an expensive black-box
function ( ) to evaluate each structure
Find: optimized combinatorial structure
Evaluation: number of function evaluations to
(approximately) optimize ()
= max
( )
