SpinGQE: A Generative Quantum Eigensolver for Spin Hamiltonians

A central promise of useful quantum advantage is the ability to compute ground states of Hamiltonian systems beyond the reach of classical simulation methods. Here we demonstrate that this problem can be effectively amortized across an arbitrary and universal set of Hamiltonians by a foundation model with $\sim0.5$B variational parameters, trained with contemporary techniques from large language models and deep reinforcement learning. To do this, we formulate $\text{spin-}1/2$ quantum ground-state learning as manifold variational optimisation over centrally odd scalar functions on $\mathrm{SU}(2)^N$. This replaces explicit Hilbert-space vector amplitudes with manifold functions on which the Hamiltonian acts through Lie derivatives, evaluated by custom automatic differentiation primitives. We prove that the resulting variational principle on this manifold preserves the $\text{spin-}1/2$ sector's ground-state upper bound using the Peter-Weyl theorem and justify the choice of such a representation with a no-go theorem for pure state foundation NQS. We then pre-train our foundation model on a dataset of hundreds of thousands of different Hamiltonian systems, varying the connection topology, system size, interaction types and strengths, bringing together a century of many-body literature. Using a novel $\mathrm{SU}(2)$ replica-exchange Langevin sampler and sharded natural-gradient optimisation, we train our model with our own extension of the Kronecker-Factored Approximate Curvature (KFAC) optimiser on system sizes up to 64 qubits. On a held-out generalisation dataset, we fine-tune our model on system sizes of up to 1024 qubits, and evaluate on systems up to 8100 qubits.

Quantum state preparation is a key component of many quantum algorithms. Performing this step efficiently is essential for realizing practical quantum advantage in quantum chemistry applications. Iterative algorithms like ADAPT-VQE can produce shallow ground-state preparation circuits, but become computationally prohibitive for the larger molecules relevant to materials science and pharmaceutical development. Here, we introduce ADAPT-GQE, a generative AI framework that learns to synthesize ground-state preparation circuits for electronic structure calculations. We first use ADAPT-VQE to generate high-quality reference circuits, which are then used as targets for training models for circuit generation. Once trained, the model can efficiently propose and score circuits, enabling reinforcement learning (RL) to drive circuit generation accuracy beyond the accuracy of the ADAPT-VQE training data. This pipeline achieves order-of-magnitude reductions in circuit generation time relative to ADAPT-VQE while maintaining comparable or improved state-preparation accuracy. We demonstrate ADAPT-GQE on imipramine, a well-established tricyclic antidepressant that serves as a representative, challenging target for computational modelling in drug stability protocols. We execute generated circuits on Quantinuum Helios-1, representing a milestone for AI-generated quantum chemistry circuits on state-of-the-art quantum hardware. These results establish a pathway toward automated quantum circuit synthesis for utility-scale quantum computational chemistry.

Variational Quantum Algorithms (VQAs) potentially offer a pathway to practical quantum advantage, but their optimization is heavily hindered by barren plateaus and numerous local minima. While classically simulable Clifford circuits can warm-start VQAs to accelerate convergence, existing heuristic-based initialization methods struggle to scale within vast combinatorial search spaces. To overcome this bottleneck, we propose CRiSP (a Clifford Reinforcement Learning agent for State Preparation), a framework that formulates discrete prefix selection as a sequential decision-making problem. CRiSP utilizes Neural-Guided Monte Carlo Tree Search, driven by a Transformer-based policy trained via self-play, to insert learned Clifford gates before fixed parameterized rotations. This enables the construction of high-quality initial states entirely through polynomial-time classical stabilizer simulation without altering the underlying circuit architecture. By integrating a curriculum learning strategy that progressively expands the search horizon, the agent efficiently scales to deep circuits. Evaluated on QAOA benchmarks of up to $22$ qubits and $1{,}370$ parameters, CRiSP outperforms state-of-the-art Clifford initialization methods by a mean of $3.17\times$ (max $45.02\times$) in average energy accuracy and $2.44\times$ (max $16.01\times$) in best-achieved energy accuracy. Assessments on VQE tasks further demonstrate the framework's robustness and generalizability.