Global Optimization on Graph-Structured Data via Gaussian Processes with Spectral Representations

TL;DR

This paper presents a scalable Bayesian optimization framework for graph-structured data using spectral representations and Gaussian processes, enabling efficient global search and structure inference even with limited observations.

Contribution

It introduces a novel spectral-based Gaussian process surrogate that jointly infers graph structure and node embeddings for scalable optimization on graphs.

Findings

Faster convergence compared to prior methods.

Improved optimization performance on synthetic and real datasets.

Theoretical guarantees for graph structure recovery.

Abstract

Bayesian optimization (BO) is a powerful framework for optimizing expensive black-box objectives, yet extending it to graph-structured domains remains challenging due to the discrete and combinatorial nature of graphs. Existing approaches often rely on either full graph topology-impractical for large or partially observed graphs-or incremental exploration, which can lead to slow convergence. We introduce a scalable framework for global optimization over graphs that employs low-rank spectral representations to build Gaussian process (GP) surrogates from sparse structural observations. The method jointly infers graph structure and node representations through learnable embeddings, enabling efficient global search and principled uncertainty estimation even with limited data. We also provide theoretical analysis establishing conditions for accurate recovery of underlying graph structure under different sampling regimes. Experiments on synthetic and real-world datasets demonstrate that our approach achieves faster convergence and improved optimization performance compared to prior methods.