Automated near-term quantum algorithm discovery for molecular ground states

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.

Reinforcement Learning for Adaptive Composition of Quantum Circuit Optimisation Passes

Many quantum software development kits provide a suite of circuit optimisation passes. These passes have been highly optimised and tested in isolation. However, the order in which they are applied is left to the user, or else defined in general-purpose default pass sequences. While general-purpose sequences miss opportunities for optimisation which are particular to individual circuits, designing pass sequences bespoke to particular circuits requires exceptional knowledge about quantum circuit design and optimisation. Here we propose and demonstrate training a reinforcement learning agent to compose optimisation-pass sequences. In particular the agent's action space consists of passes for two-qubit gate count reduction used in default PyTKET pass sequences. For the circuits in our diverse test set, the (mean, median) fraction of two-qubit gates removed by the agent is $(57.7\%, \ 56.7 \%)$, compared to $(41.8 \%, \ 50.0 \%)$ for the next best default pass sequence.