Surrogate-Guided Quantum Discovery in Black-Box Landscapes with Latent-Quadratic Interaction Embedding Transformers

TL;DR

This paper introduces a quantum-inspired surrogate modeling approach that captures higher-order interactions for black-box optimization, enabling more diverse and high-utility configuration discovery in complex landscapes.

Contribution

It extends quadratic surrogate models with self-attention to encode higher-order dependencies, facilitating quantum-assisted discovery beyond pairwise interactions.

Findings

Achieves higher structural diversity and tail-risk outlier discovery.

Recovers twice as many tail-risk outliers compared to classical methods.

Identifies exclusive high-utility configurations not found by other approaches.

Abstract

Discovering configurations that are both high-utility and structurally diverse under expensive black-box evaluation and strict query budgets remains a central challenge in data-driven discovery. Many classical optimizers concentrate on dominant modes, while quality-diversity methods require large evaluation budgets to populate high-dimensional archives. Quantum Approximate Optimization Algorithm (QAOA) provides distributional sampling but requires an explicit problem Hamiltonian, which is unavailable in black-box settings. Practical quantum circuits favor quadratic Hamiltonians since higher-order interaction terms are costly to realize. Learned quadratic surrogates such as Factorization Machines (FM) have been used as proxies, but are limited to pairwise structure. We extend this surrogate-to-Hamiltonian approach by modelling higher-order variable dependencies via self-attention and projects them into a valid Positive Semi-Definite quadratic form compatible with QAOA. This enables diversity-oriented quantum sampling from learned energy landscapes while capturing interaction structure beyond pairwise terms. We evaluate on risk discovery for enterprise document processing systems against diverse classical optimizers. Quantum-guided samplers achieve competitive utility while consistently improving structural diversity and exclusive discovery. FM surrogates provide stronger early coverage, whereas ours yields higher-fidelity surrogate landscapes and better extreme-case discovery. Our method recovers roughly twice as many structurally tail-risk outliers as most classical baselines and identify an exclusive non-overlapping fraction of high-utility configurations not found by competing methods, highlighting that an effective mechanism for learning higher-order interaction structure and projecting it into quadratic surrogate Hamiltonians for quantum-assisted black-box discovery.