arXiv subjects

Timothy Heightman

Publications and source records attributed to Timothy Heightman.

12 recordsLinked to original sources

arXiv2026

Topology Obstructs Pure Foundation Neural Quantum States

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, $\Delta$, with an $O(\Delta)$ 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.

quant-ph↗

arXiv2026

Lie-Algebraic Classical Simulation of Bosonic Systems Beyond Gaussian Dynamics

Classical simulability is ultimately determined by both the dynamics of a quantum system and the observables being evaluated. Lie-algebraic simulation exploits the latter to make exact polynomial-time classical simulations by propagating observables through low-dimensional invariant operator spaces. However, its conventional formulation in terms of polynomial-dimensional dynamical Lie algebras does not directly accommodate bosonic systems as their algebras are neither compact nor semisimple. In this contribution, we overcome this limitation, making bosonic systems accessible to the Lie-algebraic programme of exact polynomial-time classical simulation. We prove that expectation values, fixed-order correlation functions, including multi-time correlators and out-of-time-ordered correlators, and gradients are efficiently computable whenever their operator modules have polynomial dimension. This recovers Gaussian quantum optics and extends it to non-Gaussian input states, while identifying exact polynomial regimes of interacting non-Gaussian dynamics including bounded-photon Kerr and pair-hopping Hamiltonians and nilpotent polynomial phase dynamics. We show that unlike in the finite-dimensional spin and fermionic setting treated previously, a finite-dimensional bosonic generator algebra alone does not guarantee finite observable dynamics. We further derive a controlled perturbative hierarchy for squeezing beyond exact sector confinement and confirm the predicted error orders numerically. We also evaluate operator spreading on interacting chains of up to $400$ modes and connect a topological doublon band with flux-reversed edge motion. These results provide a unified formalism for classifying, discovering, and systematically approximating tractable bosonic quantum dynamics with classical polynomial-time simulation.

quant-ph↗

arXiv2026

Hamilton-Zero: A Neural Tensor-Network Foundation Model for Ground States of Arbitrary Quadratic Qubit 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.

quant-ph↗

arXiv2026

Lindbladian Learning with Neural Differential Equations

Inferring the dynamical generator of a many-body quantum system from measurement data is essential for the verification, calibration, and control of quantum processors. When the system is open, this task becomes considerably harder than in the purely unitary case, because coherent and dissipative mechanisms can produce similar measurement statistics and long-time data can be insensitive to coherent couplings. Here we tackle this so-called Lindbladian learning problem of open-system characterisation with maximum-likelihood on Pauli measurements at multiple experimentally friendly \emph{transient} times, exploiting the richer information content of transient dynamics. To navigate the resulting non-convex likelihood loss-landscape, we augment the physical model neural differential-equation term, which is progressively removed during training to distil an interpretable Lindbladian solution. Our method reliably learns open-system dynamics across neutral-atom (with 2D connectivity) and superconducting Hamiltonians, as well as the Heisenberg XYZ, and PXP models on a spin-1/2 chain. For the dissipative part, we show robustness over phase noise, thermal noise, and their combination. Our algorithm can robustly infer these dissipative systems over noise-to-signal ratios spanning four orders of magnitude, and system sizes up to $N=6$ qubits with fewer than $5 \times 10^5$ shots.

quant-ph↗

arXiv2025

Benchmarking Simulacra AI's Quantum Accurate Synthetic Data Generation for Chemical Sciences

In this work, we benchmark \simulacra's synthetic data generation pipeline against a state-of-the-art Microsoft pipeline on a dataset of small to large systems. By analyzing the energy quality, autocorrelation times, and effective sample size, our findings show that Simulacra's Large Wavefunction Models (LWM) pipeline, paired with state-of-the-art Variational Monte Carlo (VMC) sampling algorithms, reduces data generation costs by 15-50x, while maintaining parity in energy accuracy, and 2-3x compared to traditional CCSD methods on the scale of amino acids. This enables the creation of affordable, large-scale \textit{ab-initio} datasets, accelerating AI-driven optimization and discovery in the pharmaceutical industry and beyond. Our improvements are based on a novel and proprietary sampling scheme called Replica Exchange with Langevin Adaptive eXploration (RELAX).

physics.chem-ph↗

arXiv2025

Deep Learning in Classical and Quantum Physics

Scientific progress is tightly coupled to the emergence of new research tools. Today, machine learning (ML)-especially deep learning (DL)-has become a transformative instrument for quantum science and technology. Owing to the intrinsic complexity of quantum systems, DL enables efficient exploration of large parameter spaces, extraction of patterns from experimental data, and data-driven guidance for research directions. These capabilities already support tasks such as refining quantum control protocols and accelerating the discovery of materials with targeted quantum properties, making ML/DL literacy an essential skill for the next generation of quantum scientists. At the same time, DL's power brings risks: models can overfit noisy data, obscure causal structure, and yield results with limited physical interpretability. Recognizing these limitations and deploying mitigation strategies is crucial for scientific rigor. These lecture notes provide a comprehensive, graduate-level introduction to DL for quantum applications, combining conceptual exposition with hands-on examples. Organized as a progressive sequence, they aim to equip readers to decide when and how to apply DL effectively, to understand its practical constraints, and to adapt AI methods responsibly to problems across quantum physics, chemistry, and engineering.

quant-ph↗

arXiv2025

Heisenberg-Limited Quantum Hamiltonian Learning via Randomly Spread Product-States

We show how the Heisenberg-limited quadratic Fisher-information regime of short-time quantum evolution can be made practically accessible for quantum Hamiltonian learning, using only local quantum operations. Our protocol uses experiments initialized in locally Haar-random product states, accompanied by random one-shot Pauli-product measurements, leading to the activation of the full Hamiltonian spectrum in the measurement statistics. This extends the naturally given quadratic Fisher scaling of short-time dynamics into a practically accessible temporal window without requiring entanglement, globally coherent measurements, or dynamical control. Furthermore, we show that the act of ensemble averaging over these initial states makes unbiased estimation data, meaning all Hamiltonian parameters can be simultaneously estimated from the same data-set, removing the need for parameter isolation. We supplement the theoretical results by showing empirically that, even away from the asymptotic limit, one can surpass the SQL using randomly spread product-state ensembles. We do so numerically by learning a selection of different disordered multi-qubit Hamiltonians in a black-box learning scenario.

quant-ph↗

arXiv2025

Quantum Machine Learning in Multi-Qubit Phase-Space Part I: Foundations

Quantum machine learning (QML) seeks to exploit the intrinsic properties of quantum mechanical systems, including superposition, coherence, and quantum entanglement for classical data processing. However, due to the exponential growth of the Hilbert space, QML faces practical limits in classical simulations with the state-vector representation of quantum system. On the other hand, phase-space methods offer an alternative by encoding quantum states as quasi-probability functions. Building on prior work in qubit phase-space and the Stratonovich-Weyl (SW) correspondence, we construct a closed, composable dynamical formalism for one- and many-qubit systems in phase-space. This formalism replaces the operator algebra of the Pauli group with function dynamics on symplectic manifolds, and recasts the curse of dimensionality in terms of harmonic support on a domain that scales linearly with the number of qubits. It opens a new route for QML based on variational modelling over phase-space.

quant-ph↗

arXiv2025

Mapping Phase Diagrams of Quantum Spin Systems through Semidefinite-Programming Relaxations

Identifying quantum phase transitions poses a significant challenge in condensed matter physics, as this requires methods that both provide accurate results and scale well with system size. In this work, we demonstrate how relaxation methods can be used to generate the phase diagram for one- and two-dimensional quantum systems. To do so, we formulate a relaxed version of the ground-state problem as a semidefinite program, which we can solve efficiently. Then, by taking the resulting vector of moments for different model parameters, we identify all phase transitions based on their cosine similarity. Furthermore, we show how spontaneous symmetry breaking is naturally captured by bounding the corresponding observable. Using these methods, we reproduce the phase transitions for the one-dimensional transverse field Ising model and the two-dimensional frustrated bilayer Heisenberg model. We also illustrate how the phase diagram of the latter changes when a next-nearest-neighbor interaction is introduced. Overall, our work demonstrates how relaxation methods provide a novel framework for studying and understanding quantum phase transitions.

cond-mat.str-el↗

arXiv2024

Spoofing of Quantum Channels Enables Low-Rank Projective Simulation

The ability to characterise and discern quantum channels is a crucial aspect of noisy quantum technologies. In this work, we explore the problem of distinguishing quantum channels when limited to sub-exponential resources, framed as von Neumann (projective) measurements. We completely characterise equivalence classes of quantum channels with different Kraus ranks that have the same marginal distributions under compatible projective measurements. In doing so, we explicitly identify gauge freedoms which can be varied without changing those compatible marginal outcome distributions, opening new avenues for quantum channel simulation, variational quantum channels, as well as novel adversarial strategies in noisy quantum device certification. Specifically, we show how a Sinkhorn-like algorithm enables us to find the minimum admissible Kraus rank that generates the correct outcome marginals. For a generic $d$-dimensional quantum system, this lowers the Kraus rank from $d^2$ to the theoretical minimum of $d$. For up to $d = 20$, we numerically demonstrate our findings, for which the code is available and open source. Finally, we provide an analytic algorithm for the special case of spoofing Pauli channels.

quant-ph↗

arXiv2024

Solving The Quantum Many-Body Hamiltonian Learning Problem with Neural Differential Equations

Understanding and characterising quantum many-body dynamics remains a significant challenge due to both the exponential complexity required to represent quantum many-body Hamiltonians, and the need to accurately track states in time under the action of such Hamiltonians. This inherent complexity limits our ability to characterise quantum many-body systems, highlighting the need for innovative approaches to unlock their full potential. To address this challenge, we propose a novel method to solve the Hamiltonian Learning (HL) problem-inferring quantum dynamics from many-body state trajectories-using Neural Differential Equations combined with an Ansatz Hamiltonian. Our method is reliably convergent, experimentally friendly, and interpretable, making it a stable solution for HL on a set of Hamiltonians previously unlearnable in the literature. In addition to this, we propose a new quantitative benchmark based on power laws, which can objectively compare the reliability and generalisation capabilities of any two HL algorithms. Finally, we benchmark our method against state-of-the-art HL algorithms with a 1D spin-1/2 chain proof of concept.

quant-ph↗

arXiv2024

Qudit-inspired optimization for graph coloring

We introduce a quantum-inspired algorithm for graph coloring problems (GCPs) that utilizes qudits in a product state, with each qudit representing a node in the graph and parameterized by d-dimensional spherical coordinates. We propose and benchmark two optimization strategies: qudit gradient descent, initiating qudits in random states and employing gradient descent to minimize a cost function, and qudit local quantum annealing, which adapts the local quantum annealing method to optimize an adiabatic transition from a tractable initial function to a problem-specific cost function. Our approaches are benchmarked against established solutions for standard GCPs, showing that our methods not only rival but frequently surpass the performance of recent state-of-the-art algorithms in terms of solution quality and computational efficiency. The adaptability of our algorithm and its high-quality solutions, achieved with minimal computational resources, point to an advancement in the field of quantum-inspired optimization, with potential applications extending to a broad spectrum of optimization problems.

quant-ph↗