Hamiltonian

Interactive Quantum Classifiers (IQCs) constitute a family of quantum machine learning models inspired by open quantum systems, in which the interaction between a target qubit and an environment is described by a Hamiltonian. Previous works introduced alternative Hamiltonian parameterizations and showed empirically that they can improve classification performance, but the role of these parameters in the resulting classifier remains poorly understood. In this work, we derive a closed-form expression for the reduced quantum channel generated by a parametrized IQC with a single target qubit. The analytical solution explicitly reveals how the Hamiltonian parameters control the constant, sine, and cosine components of the classifier output, establishing a Fourier interpretation of the induced feature map. This analysis motivates a generalized family of Hamiltonian encodings, including matrix-parameterized environmental Hamiltonians whose Fourier components depend on linear combinations of input features, thereby enabling non-separable Fourier structures. Numerical experiments on synthetic and real-world datasets show that the proposed models can improve classification performance on several nonlinear benchmarks. The generalized matrix encoding achieves the strongest aggregate performance in the evaluated benchmark, while a simpler four-parameter extension often attains comparable performance with substantially fewer trainable parameters. We additionally characterize the generated state ensembles using the standard fidelity-based expressibility measure, finding that global expressibility does not directly predict classification performance. Our results provide an analytical characterization of parametrized Hamiltonians in Interactive Quantum Classifiers and establish Fourier analysis as a useful framework for understanding and designing open-system-inspired quantum learning models.

We propose to learn the unknown dynamics in the proximity of a small body directly from tracking data, representing them as a feed-forward neural network embedded in the system Hamiltonian. The equations of motion form a Neural Hamiltonian Ordinary Differential Equation, whose variational equations provide exact training gradients: estimation uses position and velocity arcs at realistic noise levels, without acceleration or potential labels, and a continual learning approach warm-starts the network as new data are acquired. The known part of the Hamiltonian carries whatever is available, from the central term and spin state to the constant-density model of the imaged shape. We assess the method against a normalized spherical harmonics expansion estimated from identical arcs through the same machinery, on scenarios built on the shapes of Itokawa, 67P, Bennu and Eros. The network remains usable inside the Brillouin sphere: it plans ballistic descents at Itokawa to \SI{4.6}{m} median touchdown error from tracking alone, against 5.1--\SI{48.9}{m} for harmonics of degree 4--12, and to \SI{0.9}{m} with the imaged shape as prior, a configuration that also recovers localised density anomalies invisible to any harmonics degree. The two representations are complementary, and we discuss their combined use across the phases of a small-body mission.

We develop a quantum approach to spectral feature extraction from the density of states (DOS) of a problem-dependent Hamiltonian, and apply it to machine learning on signed graphs. We propose to embed a signed graph as an Ising model instance with positive and negative interactions, and use the standardized moments of the Ising DOS as features for learning. We show that these moments count signed closed walks, are switching-invariant, and are size-free by construction. As a benchmark, we target learning the frustration index, an NP-hard measure of structural balance that can be labeled exactly at moderate size. At zero field, the models can be sampled classically, allowing the quantum extraction procedure to be certified against exact ground truth. We propose DOS-QPE, a phase estimation on a purified maximally mixed probe, which samples the spectral density with orders of magnitude fewer shots than Hadamard test-based trace sampling and feeds the resulting features directly into classically trained models. On $1.4\times10^5$ labeled graphs the exact DOS determines the frustration index, and five moments recover it with a mean error of 0.4, well below one sign flip. Beyond zero field, the underlying trace-estimation problem is DQC1-complete, providing access to spectral features for which no efficient classical sampling method is known. Our work opens routes towards quantum applications in social network balance analysis, spin-glass studies, correlation clustering, and protein-interaction networks.

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.

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, 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.

Hamiltonian Neural Networks (HNNs) parameterize conservative dynamics through a learned scalar Hamiltonian, providing an architectural prior that is absent from generic vector-field neural networks. We evaluate this prior under a controlled protocol in which an HNN and a parameter-matched feedforward baseline are trained on the same RK4-generated trajectories, use the same central-difference derivative targets and optimization settings, and are integrated at inference with the same RK4 scheme. Results are reported over five independent training seeds. On the nonlinear pendulum, the HNN reduces mean energy drift by 42-fold and mean trajectory MSE by 15.8-fold at T = 100, approximately 16 pendulum periods. Its energy drift also remains bounded and exhibits substantially lower seed-to-seed variability than the standard-network baseline. An energy-stratified analysis shows that the difference becomes more pronounced as trajectories explore more nonlinear regions of phase space. As an additional diagnostic, we examine an explicit Störmer--Verlet-style rollout of the learned HNN. Because the learned Hamiltonian is not constrained to the separable form H(q,p) = T(p) + V(q), the standard symplecticity guarantee of velocity Verlet does not directly apply. We further apply the same matched-integrator protocol to the three-dimensional Kepler two-body problem. The HNN again exhibits lower trajectory, energy, and angular-momentum drift than the parameter-matched baseline. These experiments provide a controlled study of how Hamiltonian parameterization affects long-horizon prediction and physical consistency across two conservative dynamical systems.

Machine learning of Hamiltonian dynamics has driven growing interest in Hamiltonian neural networks (HNNs), which encode Hamilton's equations of motion into the learning architecture. Despite this progress, it remains unknown whether such networks can predict dynamical regimes absent from their training data, in particular the broad chaotic sea that emerges beyond the observed parameter interval. We address this question using a parameter-aware random-feature Hamiltonian neural network (RF-HNN). Trained using data from only a small number of control-parameter values at which invariant tori dominate, the RF-HNN predicts autonomous long-time dynamics at unseen parameter values where mixed phase space develops and chaotic regions expand, with no data from that regime used in training or model selection. The method is demonstrated across four two-degree-of-freedom Hamiltonian families, including the Hénon-Heiles system. Using Poincaré-section geometry and finite-time Lyapunov exponents, we show that the RF-HNN reproduces the breakup of regular structures and the emergence and growth of chaotic regions, whereas conventionally trained HNNs with the same Hamiltonian structure remain too regular. These results show that what decides parameter extrapolation is not Hamiltonian structure alone but how the fitted Hamiltonian continues in the control parameter. To our knowledge, this is the first demonstration that a learned Hamiltonian can qualitatively extrapolate from predominantly regular dynamics into a broad chaotic sea absent from training.

Quantum devices are open systems whose dynamics interleave coherent evolution with dissipation, and benchmarking, error mitigation, and error correction all rest on a faithful model of both. Existing characterization protocols either assume prior knowledge of the interaction and noise structure, or demand ancillas, entangled probes, or mid-circuit control, or capture only the Pauli-diagonal part of the noise. Here, we present a protocol that reconstructs an arbitrary sparse Markovian generator, including every Hamiltonian together with the jump operator coefficients, using only product Pauli state preparation, single uninterrupted forward evolutions, and product Pauli measurements. Given a sparsity budget $M_0$ and a strength bound $Γ$ of the Lindbladian, every coefficient is learned to precision $ε$ from $\widetilde{O}(Γ^2M_0^2/ε^4)$ experiments and $\widetilde{O}(ΓM_0^2/ε^2)$ total evolution time, with both supports identified from data without locality assumptions. The protocol runs at a logarithmic number of positive evolution times on a hardware clock lattice and is provably robust to calibrated state-preparation and measurement errors.

Learning-based methods for the traveling salesman problem (TSP) are often evaluated through the tours produced after decoding or search, but the learned object itself frequently lives in a surrogate space such as heatmaps, assignments, construction policies, or search-guidance scores. This hides the fundamental question: what Hamiltonian structure has actually been learned before decoding? In this study, we directly answer this question by learning TSP through a structurally meaningful latent object, rather than leaving most of the Hamiltonian structure to the final decoding stage. Based on a connected-by-construction rooted $1$-tree Gibbs family, we propose an end-to-end unsupervised learning pipeline called \emph{C2TSP}. The pipeline learns residual edge perturbations from unbiased TSP cost through implicit differentiation. For structural correction, a smoothed Held--Karp layer restores expected degree balance, while certificate-guided sharpening further pushes the connected distribution toward more tour-like structures. Experiments show that C2TSP yields strong decoding performance while preserving interpretable structural information. Ablations further verify that edge perturbation and certificate-guided sharpening jointly improve both tour cost and tour-like structure.

Deep equilibrium models promise input-adaptive implicit computation: harder problems should demand more solver iterations, and the solved equilibrium should encode the result of genuine iterative inference. We report a cautionary study of a port-Hamiltonian DEQ with a learned initialization on two reasoning tasks -- ProofWriter entailment over frozen DeBERTa embeddings and a BFS-verified graph-reachability benchmark -- in which the implicit computation is a silent no-op. Across tasks, seeds, and controlled ablation arms, the solved equilibrium equals the solver's start point to numerical precision, and bypassing the solver entirely changes test accuracy by +0.00 percentage points in 18 of 19 training runs. Controlled interventions falsify the tempting explanation: removing the anchoring term reproduces every result, and retraining with noise-decoupled starts yields a solver that converges to the noisy start while the decoder learns to ignore it. The single escaping run diverges instead ($\|h^{*}-z_0\|=171$), producing a co-adapted noise channel whose removal improves accuracy. Iteration counts are uncorrelated with ground-truth difficulty ($r=0.009$), and the full apparatus never outperforms a two-layer MLP on either task. We trace the mechanism to gradient starvation along two distinct routes, show that the standard zeroing ablation is confounded and gives wildly seed-dependent answers where the correct substitution test gives a stable zero, and distill a four-test diagnostic protocol for auditing claimed implicit computation. All experiments run on a single free Colab GPU; code, raw logs, and analysis scripts are released.

Given that quantum computers are naturally suited to simulate the behavior of quantum many-body systems, an immediate question arises: can one formulate physically motivated quantum machine learning (QML) tasks that exhibit learning separations? We address this problem by studying the learnability of quantum many-body dynamics from the perspective of probably approximately correct (PAC)-learning. Concretely, we devise a supervised learning problem where the training set consists of specifications of randomized stabilizer probe states, evolution times sampled uniformly from a polynomially large time interval $[0,T]$, coupled with expectation values of certain observables evaluated on the resulting time-evolved state under an unknown Hamiltonian. For this learning task, we provide an efficient quantum procedure whose training phase learns the underlying Hamiltonian from short-time training samples, and whose deployment phase combines Hamiltonian simulation with the classical shadows protocol to perform inference on a newly given data point. By contrast, the existence of $O(\mathsf{poly}(n))$-time instances ensures classical hardness: by embedding a $\mathsf{BQP}$-complete computation into the polynomially long time-dynamics of a low-intersection variant of the Feynman-Kitaev clock Hamiltonian construction, we show that, for a certain family of input distributions, no randomized classical polynomial-time algorithm can fulfill our learning condition, unless $\mathsf{BQP}\subseteq\mathsf{P/poly}$. Furthermore, we show that the classically hard instance maintains quantum learnability. We also give an interpretation of our results in learning-assisted certified quantum simulation. Taken together, our results demonstrate a rigorous learning separation for a natural ML task based on Hamiltonian evolution, while building connections between quantum learning theory, quantum simulation, and QML.

Neural Quantum States (NQS) are a remarkably expressive class of variational ansätze for quantum many-body wavefunctions, yet little is understood about their internal mechanisms: trained on variational objectives alone, how do NQS accurately capture physical observables that they have never been explicitly optimized for? In this work, we present a systematic approach to analyze the internal activations of NQS using sparse autoencoders. We extract features from the residual stream and demonstrate that these features strongly correlate with physical observables such as order parameters, staggered magnetization, and half-chain correlators, across both ground state representation and real-time dynamics. Remarkably, the discovery of these features is entirely unsupervised, with no physical labels provided. We further establish that such features causally affect the corresponding observables predicted by NQS, by showing that targeted, post-training intervention on a \textit{single} feature smoothly and monotonically steers the corresponding observable, while leaving the variational energy nearly unchanged. These results demonstrate that NQS are not merely functional approximators, but encode rich, interpretable internal representations of physical information. Our approach provides both a diagnostic and an intervention tool for NQS, and serves as a foundation for using mechanistic interpretability towards more reliable, transparent NQS.

We design an algorithm for learning the coefficients of an $n$-qubit constant-local Lindbladian to $\varepsilon$ error with $O(g d^2 \log(n) / \varepsilon^2)$ total evolution time, where $g$ is the single-site energy and $d$ is the (approximate) degree of the interaction graph. Though Lindbladians present new challenges not present in the special case of Hamiltonians, our algorithm achieves the suite of desiderata attained by state-of-the-art Hamiltonian learning algorithms: (1) it uses non-adaptive, ancilla-free randomized Pauli measurement circuits with a time resolution of only $Θ(1/g)$; (2) it works without knowledge of the structure of the unknown Lindbladian; (3) it depends on a smooth form of degree, thereby supporting the learning of quasi-local and power-law Lindbladians. Our algorithm is a simple iterative method, where the objective function consists of Fourier coefficients of the Lindbladian restricted to few-site regions. Its analysis identifies the difficulty unique to open systems, which we call "confusing" terms. For settings where the "confusion" is limited, the performance of the algorithm improves. We demonstrate this for the case of structure learning of Hamiltonians from access to real-time evolution, where we obtain a new algorithm that is significantly simpler than previous work. In addition, using the same iterative method, we design the first efficient algorithm for structure learning Hamiltonians from high-temperature Gibbs states.

Symmetry provides a quantum neural network structure, but on its own it does not keep the network trainable once noise is present. We ask which physical quantity decides whether the gradients of an equivariant circuit survive decoherence, and we answer with a compact training law. Working with U(1)-equivariant brickwork circuits that conserve a charge, we find that two distinct effects govern a trainable gradient. Causality fixes where the gradient can live, confining it to the backward light cone of the readout inside the active charge sector. Coherence then determines how fast it decays through the contraction of the off-diagonal sector modes that the projected readout can actually observe. We prove a light-cone reduction that pins the noiseless gradient to the sector-restricted cone with a lower bound independent of the total qubit number, and we define a readout-visible aligned coherence rate as a Rayleigh quotient of the noise generator along the gradient-carrying mode. A perturbative open-system analysis turns this rate into a leading-order training law. Density-matrix simulations then confirm that the finite-noise degradation follows a single accumulated variable built from noise depth and coherence contraction, with a coefficient of determination of 0.979. The sharpest test comes from a correlated-dephasing channel that has a large worst-case rate but a near-zero aligned rate. The law predicts no gradient loss for this channel, and none is seen. Sector coherence outperforms every standard channel diagnostic we compare it against, and the analysis identifies readout-visible sector coherence as the quantity that links equivariant architecture, open-system dynamics and noisy trainability.

Hamiltonian Neural Networks (HNNs) integrate physical priors into neural models by learning a system's Hamiltonian, improving generalization and sample efficiency. Identifying the system Hamiltonian from noisy observations of state variables is a challenging task. For simulations to faithfully reflect the long-term behavior of Hamiltonian systems, especially energy conservation, it is essential to use symplectic integrators, which preserve the system's geometric structure. This fidelity comes at a cost: implicit symplectic integrators are more computationally intensive and make backpropagation through the ODE solver non-trivial. However, by leveraging the fact that symplectic discretizations of the adjoint system yield the same sensitivities associated by backpropagation, we obtain an efficient method of training the Neural Network parameters. In our work, we explore this alternate method of HNN training under noisy observation of trajectories with our HNN model based on an implicit symplectic integrator. Computationally, a predictor-corrector based ODE solver and fixed point iteration help to mitigate the computational cost of the implicit timestepping, resulting in more efficient generation of gradient updates. We showcase the numerical advantage, in experiments, in system identification and energy preservation on a range of non-separable, chaotic systems and the efficient computation and memory complexity of our method. We also observe that the post-processing of the learned Hamiltonian using backward error analysis yields a modified Hamiltonian that is a more accurate approximation of the true Hamiltonian without the need to use more accurate discretizations of the flow map.

In the first part of this work, we construct the first type of two-dimensional (2D) hyperbolic neural quantum state (NQS) in the form of the Lorentz 2DRNN (Recurrent Neural Network) and benchmark its performance against the Euclidean 2DRNN in the paradigmatic $N\times N$ 2D Transverse Field Ising Model (2DTFIM) setting with different lattice sizes up to $N=12$ and at different transverse magnetic field strengths. We find that hyperbolic Lorentz 2DRNN NQS definitively outperform Euclidean 2DRNN NQS when the system is at the phase transition point when the physics can be described by a conformal field theory (CFT), which is known to be dual to an Anti-de-Sitter (AdS) space whose spatial geometry is hyperbolic. In the second part of this work, we benchmark the performances of the recently introduced one-dimensional (1D) hyperbolic NQS including Poincaré RNN/GRU and Lorentz RNN/GRU against their Euclidean NQS versions in $N\times N$ 2DTFIM, which has to be converted to a one-dimensional setting to allow for the use of 1D NQS. The findings in this case extend our previous results that 1D hyperbolic NQS definitively outperform 1D Euclidean NQS, thanks to the combined effects of the hierarchical structure comprising the first and $N^{th}$ neighbor interactions present in the 1D system arising from the 2D lattice and the CFT physics at the critical point. While more studies with larger system sizes are required, our work serves as a proof-of-concept for the utility, effectiveness as well as the superior performances of one- and two-dimensional hyperbolic NQS ansatzes compared to the existing Euclidean NQS in many-body quantum physics systems, especially when these systems exhibit structural hierarchy or when they are at criticality, or a combination of both.

We ask a representation-learning question about physical world models: when does a conservation law remain certifiable after a model learns a latent representation? A certified horizon bounds -- in advance, from measurable model defects -- how many steps a rollout provably stays on a physical invariant's level set. The key design choice is what is certified: not a learned latent Hamiltonian or a learned scalar witness (a model can conserve either while drifting in true energy), but the decoded physical invariant obtained by decoding the latent state and evaluating the known invariant. Around this object we derive shell-horizon certificates whose budget decomposes into representation, readout, and latent-dynamics defects, with a monotone alignment bridge through which a soft learned witness yields a certified horizon for the decoded invariant, and test them across state, learned-lift, and pixel observations on conservative systems. Conservation certificates can survive learned representation, but not all geometric priors survive equally. Hard canonical symplectic structure yields the longest horizons in known phase coordinates yet does not cross a learned chart, whereas a controlled-Lipschitz-aligned soft invariant survives in the nonlinear learned-representation settings we test -- two lift systems, with the gain growing with nonlinearity, and pixels. Pixel certification is recovered on a readout-stable sub-tube, and the Kepler problem exposes a geometric boundary. The central object is therefore not a latent Hamiltonian, but a decoded physical invariant whose robustness to representation learning can be measured, certified, and falsified.

Characterizing the features of a Hamiltonian that governs a quantum system serves as a fundamental subroutine of quantum device calibration, signal sensing, and error correction. Recent works proposed protocols have achieved the optimal Heisenberg-limited scaling learning ansatz-free Hamiltonians from their real-time evolutions without fully specifying interaction structures. However, these protocols rely on both deep circuits with interleaving probes and control, and extremely short time resolution, making them difficult to implement on near- and intermediate-term in situ quantum experiments. In this work, we propose a computationally efficient, control-free, and ancilla-free algorithm that uses only Pauli product state preparation and measurement, and learns an ansatz-free Hamiltonian $H$ with $||H||\leqΛ$ in total evolution time of $Θ(\fracΛ{ε^2}\log(\fracΛε))$. The evolution time cost of our algorithm is optimal for any control-free protocols as we further prove a lower bound of $Ω(\fracΛ{ε^2}\log(\fracΛε))$. Technically, our method introduces a randomized-sampling framework that combines band-limited kernel-based time sampling with a displacement sieve for Hamiltonian structure learning. The characteristic probe time resolution depends only on $Λ$ instead of $\varepsilon$, which makes our protocol especially appealing in the high-precision regime for sensing and calibration applications. We also show that the algorithm maintains the same asymptotic total evolution time in the presence of state-preparation-and-measurement (SPAM) noise when the Hamiltonian is local after calibration. Our results demonstrate the fundamental cost of experimentally friendly Hamiltonian learning and provide a practical route to rigorous in situ characterization of near-term quantum platforms.

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.

Predicting the Kohn-Sham Hamiltonian with machine learning can accelerate density functional theory while retaining access to molecular orbitals, energy levels, and electronic-structure observables that energy-only surrogates cannot resolve. Yet element-wise agreement with the converged Hamiltonian, an implicit fixed point of the self-consistent field iteration, does not determine the occupied subspace that governs orbital energies and densities. Here we present HamEvo, a neural operator that learns the single-step self-consistent update and returns the converged Hamiltonian as its fixed point. HamEvo is pre-trained on intermediate self-consistent trajectories and calibrated at equilibrium with density-matrix supervision. Across benchmarks from MD17 to drug-like QMugs, HamEvo lowers Hamiltonian errors by 35-49% over direct-regression and deep-equilibrium baselines, and predicts QMugs HOMO and LUMO energies with mean absolute errors of 0.036 and 0.053 eV, near the 1 kcal/mol chemical-accuracy scale. Few-shot fine-tuning with only 20 reference conformations extends HamEvo to molecules of up to 122 atoms, well beyond the size range covered by pre-training. With thermal molecular-dynamics sampling, HamEvo captures temperature-dependent HOMO-LUMO gap renormalization beyond the harmonic approximation. Inference is up to 242 times faster than conventional DFT.

Adaptive Hamiltonian learning is central to calibrating and characterizing quantum devices. In an adaptive controller, choosing the next experiment is itself a computation. Bayesian design rules are recomputed after every posterior update, and that step can take seconds. Across hundreds of shots, those seconds become a significant wall-clock cost for adaptivity. We introduce SymQNet, an amortized reinforcement-learning approach for low-latency adaptive Hamiltonian learning. SymQNet learns a posterior-conditioned acquisition policy offline, then uses a fast policy forward pass online while retaining Bayesian posterior feedback. On transverse-field Ising benchmarks, SymQNet substantially reduces acquisition latency relative to bounded Fisher-information search and bounded two-step Bayesian active learning by disagreement (BALD). At five qubits, it reduces acquisition-only decision latency by $47.1\times$ and $72.6\times$ relative to these online baselines; at twelve qubits, full simulated steps take $1.02$ s for SymQNet versus $13.27$ s for bounded two-step BALD. Overall, we show that learned acquisition can make adaptive Hamiltonian learning practical for repeated low-latency workloads.

We introduce GENERIC-FNO, the first neural operator to embed the full GENERIC (metriplectic) structure of nonequilibrium thermodynamics -- reversible, energy-conserving dynamics and irreversible, entropy-producing dynamics coupled through the degeneracy conditions -- directly in function space. Existing structure-preserving neural operators enforce at most a single conservation law or reversible (Hamiltonian) structure, while thermodynamically consistent learning has been confined to finite-dimensional, graph, or particle systems. GENERIC-FNO closes this gap: it learns the energy and entropy functionals as neural operators and parameterizes the Poisson and friction operators as diagonal Fourier multipliers sandwiched between rank-one projections that enforce the degeneracy conditions exactly, by construction, with no penalty term, update projection, or residual. The degeneracy identities hold to machine precision (residuals ~10^-13) for any initialization, dimension, or resolution, so the continuous-time dynamics conserve the learned energy and produce entropy exactly; the explicit time stepping adds only a small O(dt^2) drift (per-step residual ~10^-6). We further note that the (E,S,L,M) decomposition of a given flow is not unique, and introduce a gauge-invariant dissipation diagnostic separating reversible from dissipative dynamics independently of the learned functionals. Across three operator backbones (1D/2D FNOs and DeepONet) and four PDEs spanning reversible, dissipative, and mixed regimes, GENERIC-FNO preserves its exact structural guarantees zero-shot across a 4x super-resolution range (64 to 256), recovers the ground-truth ordering of physical dissipation, and is competitive with strong unconstrained and energy-penalized baselines, outperforming them on several dissipative and mixed problems at comparable or fewer parameters.

Electoral redistricting in Ireland's Proportional Representation Single Transferable Vote (PR-STV) system faces the challenge of selecting an optimally representative set of electoral boundaries from an enormous set of possible configurations, and where ``representative'' is a delicate balance of constitutional objectives that are often in tension with one another. We present the first computational framework for Irish electoral redistricting that systematically optimises across multiple constitutional requirements while making trade-offs explicit and quantifiable. The electoral redistricting problem is parsed using statistical physics, where constitutional objectives are considered as terms in a Potts Hamiltonian. Markov Chain Monte Carlo (MCMC) methods and simulated annealing are employed to minimise this objective function, systematically exploring this configuration space, with coupling constants as proxies for objective weightings. Multi Criterion Decision Analysis (MCDA) and Pareto Optimality is then utilised to remedy the ambiguity in choosing a certain objective weighting combination over others. With respect to proportional representation and compactness objectives evaluated in County Cork, COTHROM consistently improves on the existing legal constituency boundaries for a range of objective weightings.

A fixed-wing UAV must hold airspeed, altitude, and heading references under wind, gusts, and turbulence, channels coupled so that correcting one can degrade another. Classical autopilots stabilize the airframe well but adapt poorly when a hard crosswind meets an aggressive turn, while reinforcement-learning (RL) policies acting directly on the surfaces concentrate exploration risk at the actuator interface. We place a learned supervisor above an unchanged autopilot rather than inside it: it selects a residual from a finite, bounded action set on the commanded airspeed, altitude, and heading; the modified reference is projected into an admissible command envelope before reaching the autopilot, which stays the only actuator-facing controller. What is new is how the residual is chosen. HJB residual scores candidates with a semi-discrete value-iteration critic in the spirit of the Hamilton-Jacobi-Bellman (HJB) equation, ranks them by a no-op-relative Hamiltonian advantage, and filters them through a control-Lyapunov- and control-barrier-inspired finite-action shield that always keeps a no-op fallback. On a shared 12-state runtime holding the plant, autopilot, and actuator model fixed, so the comparison is at the package level, HJB residual lowers mean RMS path-tracking error to 44.809 m, against 338.617 m for the baseline autopilot and 88.809 m for a tabular-Q residual, an 86.77% reduction over the baseline and 49.54% over Q-learning. The gain concentrates where the baseline fails worst and comes with a measured rise in airspeed error, so no method dominates every metric. We present this autopilot-preserving residual command-supervision design and benchmark with its trade-offs reported intact.

We exhibit an exact correspondence between sampling with score-based diffusion models and adiabatic transport of ground states for a family of Schrödinger operators we call Score Hamiltonians, built from the learned score's quantum potential. We obtain novel density reconstruction bounds and principled annealing schedules via adiabatic theorems for Fokker-Planck equations with time-varying potentials. We find the fundamental limit of sampling is set by the ratio of squared score-matching error to Score Hamiltonian spectral gap - the inverse Poincaré constant of the data density.

Finding symmetries is crucial for understanding physical models. In this work, we present an optimization framework that searches Pauli symmetries of Hamiltonians, merging the fields of machine learning with automated symmetry finding. Built on a Set-Transformer architecture, our framework uses self-attention to encode the pairwise and higher-order correlations among the Pauli-Strings. The relations are then decoded as a candidate, which is further optimized with a custom commutation-based objective, and mapped to a symmetry of the input Hamiltonian. We apply our method to random Pauli Hamiltonians, periodic one and two dimensional transverse-field Ising model and the Toric code. We show that for physical Hamiltonians (Ising and Toric), our framework succeeds with near-deterministic probability while providing substantial advantage compared to state-of-the-art strategies. For random Pauli Hamiltonians, we estimate the required computational resources, specifically the number of parallel starts and the number of GPUs, to find a symmetry with high success probability under fixed design specifications.

In this paper, training a neural network is identified, exactly, as a search through Hamilton--Jacobi initial-value problems: each gradient step selects the initial data of a viscous Hamilton--Jacobi equation whose Hopf--Cole propagator best fits the observations; at inference, the input is the spatial point at which that solution is evaluated and the initial condition is already encoded in the weights. The correspondence is exact for log-sum-exp layers and structural for broader architectures: residual networks, transformers, and recurrent architectures (RNNs, LSTMs, SSMs) each discretize the same class of Hamilton--Jacobi equations, with architecture-dependent Hamiltonian and viscosity. A single deformation parameter $\varepsilon$ unifies all four perspectives (network, tropical algebra, viscous PDE, convex optimization) in a commutative diagram closed under Lipschitz conditions. Quantitative consequences include: the minimax optimal generalization rate $O(n^{-1/(d+2)})$ for fixed $t$; adversarial robustness controlled by $\varepsilon$; backpropagation as the co-state equation of the Hamiltonian system for residual networks (Pontryagin Maximum Principle); scaling exponents consistent with data intrinsic dimension via PDE quadrature; and a closed-form $O(N)$ influence function (softmax attribution weights $π_j$) whose entropy landscape undergoes fold bifurcations as $\varepsilon$ increases, each merging attribution basins.

We present a Multi-task Soft Actor-Critic (SAC) Reinforcement Learning framework designed for open-system quantum control across diverse Hamiltonians, which learns optimal pulse sequences while simultaneously discovering problem-specific evolution time T and number of control pulse segments N. Experimental results across 51 Hamiltonian variations demonstrate that the multi-task SAC model is able to generate control pulses that can drive a system, under environment noise, from its initial state to its target state with high fidelities, establishing essential foundations for universal quantum control applicable to realistic noisy quantum devices. Through progressive expansion of the training Hamiltonian set, we investigate if a single multi-task model trained using a given number of sample Hamiltonians can successfully accomplish state-transfer tasks for Hamiltonians drawn from the same Hamiltonian space but not encountered during training. In addition, our Robustness Infidelity Measure (RIM) analysis reveals that SAC trained policies exhibit superior robustness to pulse amplitude perturbations and decoherence rate variations compared to GRAPE-optimized controls.

Fermi-Dirac machines were proposed recently as an approach to solving semidefinite optimization problems on quantum computers. Here, we reinterpret them as canonical quantizations of classical neurons. By viewing a classical neuron as an activation function applied to a parameterized classical Hamiltonian, we quantize this model by replacing classical variables with operators whose eigenvalues encode their possible values. This follows the standard approach to canonical quantization in quantum mechanics. Crucially, when the Hamiltonian consists of commuting operators, our construction reduces exactly to a classical neuron. More generally, our approach yields an activation observable, defined as an activation function applied to a parameterized quantum Hamiltonian. The output of this quantized neuron is a random variable with expectation value equal to that of the activation observable with respect to an input state. We develop efficient hybrid quantum-classical algorithms for evaluating outputs and gradients of our quantized neurons, enabling evaluation and training. These algorithms rely on basic primitives that include random sampling, Hamiltonian simulation, and the Hadamard test. We also quantize a whole host of other activation functions, including the smooth rectified linear unit (ReLU), sigmoid linear unit, Gaussian-smoothed ReLU, and Gaussian error linear unit (GeLU), which are known to be useful for deep learning applications. Numerical experiments indicate that neurons based on quantum Hamiltonians can learn functions that classical neurons cannot. We further define a computational decision problem based on Fermi-Dirac neurons and prove that it is BQP-complete, providing complexity-theoretic evidence against efficient classical simulation. Finally, we generalize our approach to continuous quantum variables and sketch two different ways of composing these neurons into networks.

In this work, we extend the Equilibrium Propagation framework to skew-gradient systems and show an equivalence between deep Energy-Based Models and Hamiltonian neural networks. We focus on networks of diffusively coupled Fitzhugh-Nagumo neurons as a prototypical example. We show that since stationary solutions of the Fitzhugh-Nagumo model are described by self-adjoint operators, the methods of equilibrium propagation for performing credit assignment can be applied. Furthermore, for Fitzhugh-Nagumo networks with the topology of a deep residual network, we show that the steady state solutions admit a (spatial) Hamiltonian, and thus the methods of Hamiltonian Echo Backpropagation can be applied. We end by deriving an explicit layer-wise Hamiltonian recurrence relation governing inference for stationary solutions of both deep Fitzhugh-Nagumo networks and deep Energy-Based Models.

Trotter Suzuki product formulas are the standard route to Hamiltonian evolution on noisy intermediate-scale quantum (\NISQ{}) hardware, but their accuracy depends on three coupled choices: term grouping, product-formula order, and time-step allocation. Grouping and order are discrete, which makes direct gradient optimization infeasible and forces existing compilers to rely on static heuristics. We describe P-GONE, a method that combines a conditional diffusion model (D3PM + DDPM), a graph neural network (\GNN{}) encoder, and closed-loop REINFORCE fine-tuning to jointly learn grouping, order, and time-step optimization over a mixed discrete-continuous space. Under fidelity-matched conditions ($F \geq 0.95$), the method achieves circuit depth 86 versus 1673 for Qiskit fourth-order (ungrouped, Suzuki-4), about $19.4\times$ compression, and 141 for Paulihedral (first-order Trotter), about $1.6\times$ compression. At $T=0.90$ the method also beats the Qiskit group-commuting teacher (65 vs 103, $1.6\times$ compression), though at $T=0.95$ the teacher still leads -- a stratified pattern that points toward fidelity-aware fine-tuning. Under a standard depolarizing noise model, the method achieves noisy fidelity roughly $2\times$ the Qiskit fourth-order baseline (0.743 vs 0.380). Ablation shows a clear hierarchy: order learning $>$ time allocation $>$ grouping. Best-of-N sampling ($N=32$ is a practical sweet spot) and CFG guidance give flexible fidelity-depth trade-offs at inference. The method works well on structured Hamiltonians (TFIM, Heisenberg), but random Pauli Hamiltonians fail entirely at $T \geq 0.95$ -- a boundary that defines where the method applies.

Matrix product operator Born machines (MPO-BMs) are tractable tensor-network models for probabilistic modeling, but their efficient approximation capability remains unclear. We characterize this boundary from both negative and positive perspectives. First, we prove that KL approximation is NP-hard for MPO-BMs in the continuous setting, ruling out universal efficient approximation in the worst case. Second, for score-based variational inference, we show that, under a locality and spectral-gap conditions on the loss-induced Hamiltonian, structured targets (e.g., path-graph Markov random fields) admit MPO-BM approximations with polynomial bond dimension and provable KL guarantees. Third, under the same locality structure, we prove that polynomially many score queries suffice to estimate the induced Hamiltonian and obtain such guarantees. Our results provide a theoretical characterization of when MPO-BMs are fundamentally hard to approximate and when they become efficiently learnable.

Graph Neural Networks (GNN) and Transformer-based architectures have achieved remarkable progress in graph learning, yet they still struggle to capture both global structural dependencies and model the dynamic information propagation. In this paper, we propose CTQWformer, a hybrid graph learning framework that integrates continuous-time quantum walks (CTQW) with GNN. CTQWformer employs a trainable Hamiltonian that fuses graph topology and node features, enabling physically grounded modeling of quantum walk dynamics that captures rich and intricate graph structure information. The extracted CTQW-based representations are incorporated into two complementary modules:(i) a Graph Transformer module that embeds final-time propagation probabilities as structural biases in the self-attention mechanism, and (ii) a Graph Recurrent Module that captures temporal evolution patterns with bidirectional recurrent networks. Extensive experiments on benchmark graph classification datasets demonstrate that CTQWformer outperforms graph kernel and GNN-based methods, demonstrating the potential of integrating quantum dynamics into trainable deep learning frameworks for graph representation learning. To the best of our knowledge, CTQWformer is the first hybrid CTQW-based Transformer, integrating CTQW-derived structural bias with temporal evolution modeling to advance graph learning.

Risk-aware navigation should be selective: a policy should expose evasive degrees of freedom only when the local scene admits a lower-risk feasible maneuver, and suppress them when no safer alternative exists. We show that adding one context-energy term to a port-Hamiltonian navigation policy produces a learned force channel with exactly this falsifiable signature. When the local risk field contains a feasible lower-risk direction, the induced context force activates toward it; when the apparent escape is blocked or not yet available, a route-aware gate suppresses lateral force rather than hallucinating an unsafe maneuver. A CVaR tail-risk objective focuses gradient updates on rare but consequential risk transitions. We validate the selectivity signature across four settings. In the primary delayed-required-escape benchmark, route-aware CVaR reduces premature force activation from 0.950 to 0.180 versus DWA while raising success from 0.480 to 0.810 with zero replans. On real off-road terrain (RELLIS-3D), route-aware enrichment achieves correct activation rate 0.837 and false activation rate 0.114, compared to 0.378/0.752 for scalar risk gradients. On static semantic maps (DFC2018), enrichment reduces catastrophic failure from 0.60 to 0.10 and oscillation by 90.7% while preserving path efficiency. In highway traffic, collisions drop from 100% to 0% when a lane escape is feasible; when no escape exists, the policy suppresses the lateral maneuver. The selectivity property follows from the gradient structure of the context energy rather than from training-time tuning.

We introduce HAML (Hamiltonian Adaptation via Meta-Learning), a framework for fast online adaptation of effective Hamiltonian models of superconducting quantum processors. HAML proceeds in two phases. A supervised training phase uses an ensemble of simulated devices to learn an offline map from control inputs and device parameters to effective Hamiltonian coefficients. An online adaptation phase then uses a small number of hardware-accessible measurements to identify the unknown parameters of a new device. By training directly against effective two-qubit coefficients extracted from full multi-mode simulations, HAML implicitly learns the reduction from full multi-mode Hamiltonians to effective qubit descriptions without invoking perturbation theory. We further show that a variance-maximizing greedy selection of measurement configurations boosts online adaptation efficiency. We demonstrate HAML on a transmon-coupler-transmon system, recovering effective two-qubit coefficients across a wide range of operating regimes, including parameter regions where Schrieffer-Wolff perturbation theory (SWPT) breaks down. This establishes a scalable, sample-efficient approach to Hamiltonian reduction and characterization for near-term quantum processors, with direct implications for calibration, control, and error mitigation.

Autonomous neutron spectroscopy must solve three distinct tasks: detection (where is the signal?), inference (which Hamiltonian governs it?), and refinement (what are the parameters?). No single controller solves all three equally well. We present TAS-AI, a hybrid agnostic-to-physics-informed framework for autonomous triple-axis spin-wave spectroscopy that separates these tasks explicitly. In blind reconstruction benchmarks, model-agnostic methods such as random sampling, coarse grids, and Gaussian-process mappers reach a global error threshold more reliably and with fewer measurements than physics-informed planning, supporting the claim that discovery and inference are distinct tasks requiring distinct controllers. Once signal structure is localized, the physics-informed stage performs in-loop Hamiltonian discrimination and parameter refinement: in a controlled square-lattice test between nearest-neighbor-only and J1-J2 Hamiltonians, TAS-AI reaches a decisive AIC-derived evidence ratio (>100) in fewer than 10 measurements, while motion-aware scheduling cuts wall-clock time by 32% at a fixed measurement budget. We also identify a failure mode of posterior-weighted design, algorithmic myopia, in which the planner over-refines the current leading model while under-sampling low-intensity falsification probes. A constrained falsification channel sharply reduces time spent committed to the wrong model and accelerates correct model selection without modifying the Bayesian inference engine. In controlled two-model ablations, both a deterministic top-two max-disagreement rule and an LLM-based audit committee achieve this gain under identical constraints. We demonstrate the full workflow in silico using a high-fidelity digital twin and provide an open-source Python implementation.

In continuously monitored quantum systems, the feedback protocol of García-Pintos, Liu, and Gorshkov reshapes the arrow of time: a Hamiltonian $H_{\mathrm{meas}} = r A / τ$ applied with gain $X$ tilts the distribution of measurement trajectories, with $X < -2$ producing statistically time-reversed outcomes. Why this specific Hamiltonian achieves reversal, and how the mechanism relates to score-based diffusion models in machine learning, has remained unexplained. We compute the functional derivative of the log path probability of the quantum trajectory distribution directly in density-matrix space. Combining Girsanov's theorem applied to the measurement record, Fréchet differentiation on the Banach space of trace-class operators, and Kähler geometry on the pure-state projective manifold, we prove that $δ\log P_F / δρ= r A / τ= H_{\mathrm{meas}}$. The García-Pintos feedback Hamiltonian is the score function of the quantum trajectory distribution -- exactly the object Anderson's reverse-time diffusion theorem requires for trajectory reversal. The identification extends to multi-qubit systems with independent measurement channels, where the score is a sum of local operators. Two consequences follow. First, the feedback gain $X$ generates a continuous one-parameter family of path measures (for feedback-active Hamiltonians with $[H, A] \neq 0$), with $X = -2$ recovering the backward process in leading-order linearization -- a structure absent from classical diffusion, where reversal is binary. Second, the score identification enables machine learning (ML) score estimation methods -- denoising score matching, sliced score matching -- to replace the analytic formula when its idealizations (unit efficiency, zero delay, Gaussian noise) fail in real experiments.

Machine learning has become a powerful tool for discovering governing laws of dynamical systems from data. However, most existing approaches degrade severely when observations are sparse, noisy, or irregularly sampled. In this work, we address the problem of learning symbolic representations of nonlinear Hamiltonian dynamical systems under extreme data scarcity by explicitly incorporating physical structure into the learning architecture. We introduce Adaptable Symplectic Recurrent Neural Networks (ASRNNs), a parameter-cognizant, structure-preserving model that combines Hamiltonian learning with symplectic recurrent integration, avoiding time derivative estimation, and enabling stable learning under noise. We demonstrate that ASRNNs can accurately predict long-term dynamics even when each training trajectory consists of only two irregularly spaced time points, possibly corrupted by correlated noise. Leveraging ASRNNs as structure-preserving data generators, we further enable symbolic discovery using independent regression methods (SINDy and PySR), recovering exact symbolic equations for polynomial systems and consistent polynomial approximations for non-polynomial Hamiltonians. Our results show that such architectures can provide a robust pathway to interpretable discovery of Hamiltonian dynamics from sparse and noisy data.

Graph neural networks are usually treated as auxiliaries for combinatorial optimization: they imitate algorithms, guide search, or supply scores to classical procedures. We show that this auxiliary role is not intrinsic. A GNN can itself be a heuristic. For the Euclidean Travelling Salesman Problem, we train a non-autoregressive GNN with no labels, rewards, sequential decoding, search, or local improvement. A differentiable Hamiltonian-cycle objective is the only supervision. The trained model produces a complete tour in one forward pass, while dropout and snapshots from a single training trajectory provide solution diversity without engineered moves. The heuristic is therefore learned, not programmed. It is also fast: batched inference remains in the millisecond regime on GPUs. Experiments on TSP100, TSP200, and TSP500 show that the model consistently improves over nearest-neighbor greedy baselines. These results identify unsupervised GNNs as a class of fast learned heuristics for combinatorial optimization.

Hamiltonian dynamics describe a wide range of physical systems. As such, data-driven simulations of Hamiltonian systems are important for many scientific and engineering problems. In this work, we propose kernel-based methods for identifying and forecasting Hamiltonian systems directly from trajectory data. We present two approaches: a 2-step method that reconstructs trajectories before learning the Hamiltonian, and a 1-step method that jointly infers both. Across several benchmark systems, including mass-spring dynamics, a nonlinear pendulum, and the Henon-Heiles system, we demonstrate that our framework achieves accurate, data-efficient predictions and outperforms 2-step kernel-based baselines, particularly in scarce-data regimes, while preserving the Hamiltonian structure. Moreover, we prove a priori error estimates, ensuring reliability of the learned models. We also provide a more general, problem-agnostic numerical framework that goes beyond Hamiltonian systems and can be used for data-driven learning of arbitrary dynamical systems.

The characterization of Hamiltonians and other components of open quantum dynamical systems plays a crucial role in quantum computing and other applications. Scientific machine learning techniques have been applied to this problem in a variety of ways, including by modeling with deep neural networks. However, the majority of mathematical models describing open quantum systems are linear, and the natural nonlinearities in learnable models have not been incorporated using physical principles. We present a data-driven model for open quantum systems that includes learnable, thermodynamically consistent terms. The trained model is interpretable, as it directly estimates the system Hamiltonian and linear components of coupling to the environment. We validate the model on synthetic two and three-level data, as well as experimental two-level data collected from a quantum device at Lawrence Livermore National Laboratory.