Hamilton-Zero: A Neural Tensor-Network Foundation Model for Ground States of Arbitrary Quadratic Qubit Hamiltonians
Authors: Timothy Heightman, Elena Orlova, Philip Mantrov, Aleksei Ustimenko
Organizations: 1ICFO – Institut de Ci`encies Fot`oniques, The Barcelona Institute of Science and Technology · Castelldefels, Barcelona, Spain · 2Simulacra Research Inc., London, UK & Chicago, USA
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 ∼0.5B variational parameters, trained with contemporary techniques from large language models and deep reinforcement learning. To do this, we formulate spin-1/2 quantum ground-state learning as manifold variational optimisation over centrally odd scalar functions on 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 spin-1/2 sector's ground-state upper bound using the Peter-Weyl theorem, 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 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.
Foundation models for ground states in spin-1/2 systems are a promising method for problems ranging from quantum chemistry to identifying new phase diagrams. Nearly all such models are currently pure-states that condition on the Hamiltonian's parameters, whose Monte Carlo samples give energy estimates according to the variational principle. In this contribution, we show that this representation is topologically obstructed. For any gapped Hamiltonian family whose ground-state bundle is non-trivial, every continuous normalized state-vector model has zero fidelity with the ground state at some parameter value in the Hamiltonian family. For that value, the energy is at least one spectral gap, Δ, with an O(Δ) gap in an open-neighbourhood of that point. We show that this is a sufficient no-go also in the case of degenerate ground-state manifolds, time dynamics, and periodic systems with mixed space-time topology, demonstrating these obstructions on one- and two-qubit systems. We discuss how this causes a spike in the fidelity susceptibility, giving a numerical signature of a phase-transition where there is none. We then show that operator-valued models canonically avoid these obstructions and preserve topological information, implying a structural necessity in representation for foundation neural quantum states.
Timothy Heightman, Elena Orlova, Philip Mantrov +1
Recent theoretical progress has established conditions under which machine learning models can efficiently predict ground-state properties of gapped local Hamiltonians when trained on quantum-generated data. Previous experimental demonstrations in this paradigm, however, have largely been limited to small systems or highly structured states, due to the difficulty of preparing many-body ground states on quantum processors. In this work, we demonstrate learning from experimental quantum data generated from approximate ground states of the two-dimensional Heisenberg XXZ model with system sizes up to 115 qubits. We construct a dataset of single-site expectation values, two-point correlations, and 12-body loop correlations across the antiferromagnetic phase. We then train neural networks on this data and show that they can accurately predict spatially resolved observables for previously unseen Hamiltonian parameters, both within the training distribution and in an out-of-distribution regime approaching the phase boundary. Our results demonstrate the practical realization of learning from quantum data for an interacting two-dimensional many-body system at scale, motivating a path toward regimes where quantum processors could provide training data beyond the reach of classical approximation methods.
Neural quantum states (NQS) provide a flexible and scalable framework for approximating quantum many-body wavefunctions. Among NQS parameterizations, autoregressive models are especially attractive because they enable exact, independent sampling from the Born distribution, avoiding the autocorrelation and mixing issues of Markov chain methods. Yet their optimization remains comparatively underexplored: Adam is a scalable method but ignores function space geometry, while stochastic reconfiguration is principled but costly and numerically fragile in large models. To address this gap, we show that variational energy minimization can be viewed as an advantage policy-gradient problem over the Born distribution, motivating trust-region optimization for NQS training. We introduce Proximal Wavefunction Optimization (PWO), a principled trust-region algorithm that clips probability-ratio changes in the amplitude channel and phase increments in the phase channel. PWO avoids explicit matrix inversion, reuses samples across multiple updates, and combines the scalability of first-order optimization with theoretical guarantees. Across Ising and frustrated J1-J2 one- and two-dimensional spin systems, PWO improves stability and wall-clock convergence over Adam, minSR, and SPRING. Finally, we fine-tune a 1.5B-parameter RWKV-7 model, demonstrating NQS optimization at a scale over three orders of magnitude beyond prior work.
Juan Agustín Duque, Sergio García Heredia, Vinicius Hernandes +4