Automated near-term quantum algorithm discovery for molecular ground states

arXiv cs.AI / 3/30/2026

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Key Points

The paper presents an AI-driven method (Hive) for automatically discovering near-term quantum algorithms using large language models within a distributed evolutionary program-synthesis loop.
It targets quantum chemistry’s molecular ground-state problem and reports efficient heuristic algorithms for LiH, H2O, and F2 that reduce required quantum resources versus existing near-term approaches.
The authors perform interpretability analyses to pinpoint which key functions in the generated algorithms drive the observed efficiency gains.
They benchmark the resulting circuits on the Quantinuum System Model H2 and derive minimum hardware/system requirements needed to achieve chemical-precision performance.
The study suggests the same approach could generalize beyond chemistry and inform algorithm design for fault-tolerant quantum computers.

Abstract

Designing quantum algorithms is a complex and counterintuitive task, making it an ideal candidate for AI-driven algorithm discovery. To this end, we employ the Hive, an AI platform for program synthesis, which utilises large language models to drive a highly distributed evolutionary process for discovering new algorithms. We focus on the ground state problem in quantum chemistry, and discover efficient quantum heuristic algorithms that solve it for molecules LiH, H2O, and F2 while exhibiting significant reductions in quantum resources relative to state-of-the-art near-term quantum algorithms. Further, we perform an interpretability study on the discovered algorithms and identify the key functions responsible for the efficiency gains. Finally, we benchmark the Hive-discovered circuits on the Quantinuum System Model H2 quantum computer and identify minimum system requirements for chemical precision. We envision that this novel approach to quantum algorithm discovery applies to other domains beyond chemistry, as well as to designing quantum algorithms for fault-tolerant quantum computers.