Kernels over Sets of Finite Sets using RKHS Embeddings, with Application to Bayesian (Combinatorial) Optimization

Abstract: We focus on kernel methods for set-valued inputs and their application to Bayesian set optimization, notably combinatorial optimization. We investigate two classes of set kernels that both rely on Reproducing Kernel Hilbert Space embeddings, namely the Double Sum'' (DS) kernels recently considered in Bayesian set optimization, and a class introduced here calledDeep Embedding'' (DE) kernels that essentially consists in applying a radial kernel on Hilbert space on top of the canonical distance induced by another kernel such as a DS kernel. We establish in particular that while DS kernels typically suffer from a lack of strict positive definiteness, vast subclasses of DE kernels built upon DS kernels do possess this property, enabling in turn combinatorial optimization without requiring to introduce a jitter parameter. Proofs of theoretical results about considered kernels are complemented by a few practicalities regarding hyperparameter fitting. We furthermore demonstrate the applicability of our approach in prediction and optimization tasks, relying both on toy examples and on two test cases from mechanical engineering and hydrogeology, respectively. Experimental results highlight the applicability and compared merits of the considered approaches while opening new perspectives in prediction and sequential design with set inputs.