Query-Efficient Quantum Multi-Objective Optimization for Materials Configuration Search via Bayesian Weight Selection
Abstract
Materials design is a multi-objective problem, and recent advances in quantum optimization make it possible to bring quantum solvers to bear on such problems. The realistic near-term win, though, is not raw quantum advantage but making an expensive, noisy quantum solver usable by spending its calls wisely. Quantum Approximate Multi-Objective Optimization (QAMOO) traces a Pareto front by solving a family of scalarized Ising problems, one per objective-weight vector, with QAOA --- but chooses those weights \emph{non-adaptively}, sampling them at random, blind to what it has already found. We recast weight selection as \emph{multi-objective Bayesian optimization}: our method, BW-QAMOO (Bayes-Weighted QAMOO), picks each next weight by expected hypervolume improvement (EHVI) under a Gaussian-process (GP) surrogate over the weight-to-objective map. On a frustrated alloy-configuration benchmark across m∈{3,4} objectives and n∈{10,11,12} sites, BW-QAMOO reaches the same Pareto hypervolume as QAMOO's random sampling with a median 33% fewer scalarized solves across the 90/95\% targets and 60--74\% fewer than a uniform-grid baseline), on a genuine (simulated) QAOA solver; a paired Wilcoxon test confirms the saving is significant, and the advantage grows with the objective count m as the weight simplex expands and blind sampling wastes more of the budget. This is a \emph{query-efficiency} result, and we close with the open challenges on the path to real alloy data and hardware.
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BibTeX
@misc{boyar2026queryefficient,
title = {{Query-Efficient Quantum Multi-Objective Optimization for Materials Configuration Search via Bayesian Weight Selection}},
author = {Onur Boyar and Seiji Takeda and Akihiro Kosugi and Indra Priyadarsini S and Lisa Hamada and Sina Klampt},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.41788},
eprint = {2610.41788},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.41788},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Query-Efficient Quantum Multi-Objective Optimization for Materials Configuration Search via Bayesian Weight Selection
AU - Onur Boyar
AU - Seiji Takeda
AU - Akihiro Kosugi
AU - Indra Priyadarsini S
AU - Lisa Hamada
AU - Sina Klampt
PY - 2026
DA - 2026/10/30
PB - arXiv
DO - 10.48550/arxiv.2610.41788
UR - https://arxiv.org/abs/2610.41788
AB - Materials design is a multi-objective problem, and recent advances in quantum optimization make it possible to bring quantum solvers to bear on such problems. The realistic near-term win, though, is not raw quantum advantage but making an expensive, noisy quantum solver usable by spending its calls wisely. Quantum Approximate Multi-Objective Optimization (QAMOO) traces a Pareto front by solving a family of scalarized Ising problems, one per objective-weight vector, with QAOA --- but chooses those weights \emph{non-adaptively}, sampling them at random, blind to what it has already found. We recast weight selection as \emph{multi-objective Bayesian optimization}: our method, BW-QAMOO (Bayes-Weighted QAMOO), picks each next weight by expected hypervolume improvement (EHVI) under a Gaussian-process (GP) surrogate over the weight-to-objective map. On a frustrated alloy-configuration benchmark across m∈{3,4} objectives and n∈{10,11,12} sites, BW-QAMOO reaches the same Pareto hypervolume as QAMOO's random sampling with a median 33% fewer scalarized solves across the 90/95\% targets and 60--74\% fewer than a uniform-grid baseline), on a genuine (simulated) QAOA solver; a paired Wilcoxon test confirms the saving is significant, and the advantage grows with the objective count m as the weight simplex expands and blind sampling wastes more of the budget. This is a \emph{query-efficiency} result, and we close with the open challenges on the path to real alloy data and hardware.
ER -