Many-Body Physics

We construct the first type of non-Euclidean non-autoregressive neural quantum state (NQS) in the form of the hyperbolic Restricted Boltzmann Machine (HRBM), which is studied in the variational Monte-Carlo (VMC) setting of the Quantum Sherrington-Kirkpatrick (QSK) model whose ground state exhibits volume-law entanglement. Across a 512-fold increase in the Hilbert space dimension corresponding to a system size increase from $N=14$ to $N=24$, HRBM NQS robustly outperforms its Euclidean version, the RBM NQS, in terms of better ground state energy optimization as well as lower Renyi-2 $S_2$ and von Neumann $S_{vN}$ absolute entanglement entropy reconstruction errors. More importantly, for all QSK system sizes, HRBM NQS demonstrates a superior expressivity in faithfully reproducing the entire entanglement spectrum of the QSK model from the top eigenvalues down to the tail end across 15 orders of magnitude, while RBM NQS consistently overestimates the sub-dominant modes. This work furnishes a proof-of-concept demonstrating that hyperbolic non-autoregressive NQS ansatzë, thanks to the exponential volume of the hyperbolic geometry underlying their constructions, might be more natural at representing volume-law quantum systems than conventional Euclidean NQS. Furthermore, an interesting byproduct of this work is the polynomial scaling result of RBM-type NQS ansatzë in the QSK volume-law system as the Hilbert space increases exponentially.

Per-matrix singular value decomposition (SVD) truncation is Eckart-Young optimal in the whitened Frobenius norm, but errors from independently compressed matrices compound through the block's nonlinear forward pass. Inspired in part by hierarchical variational optimization in quantum many-body methods, we introduce a three-level chain that widens optimization scope from individual matrices to Transformer blocks to the full model: whitened SVD~(L1), block-level joint optimization~(L2), and end-to-end language-modeling loss refinement~(L3), all from 256 calibration sequences, with no instruction or recovery data. On LLaMA-7B at 60% compression, the chain reduces WikiText-2 perplexity from 42.1 to 19.1 to 11.4. The block-level stage acts as a regularizer: skipping it worsens Penn Treebank (PTB) perplexity by 24 points, a gap that additional end-to-end training did not close in our experiments. Perplexity gains hold across 20-80% compression, five architectures up to 13B parameters, and both in-distribution and out-of-distribution benchmarks, though the cross-architecture rows use architecture-specific configurations and the ratio sweep was not run under one common protocol. With more calibration data, skipping the block-level stage becomes competitive, revealing an offline compute--data trade-off. We therefore claim improvements only in perplexity and compression fidelity; downstream accuracy remains well below the dense model.

Tensor networks, originally developed for quantum many-body physics, are promising models for machine learning. We derive stochastic Riemannian optimizers for tree tensor networks (TTNs) on both their parameter and quotient manifolds, including adaptive and learning-rate-free schemes suitable for minibatch training. Using a hybrid CNN-TTN architecture, we evaluate the methods on Fashion-MNIST, CIFAR10, and Imagenette. The proposed optimizers achieve predictive performance comparable to unconstrained optimization while enabling numerically stable downstream compression.

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.

Increasing the temperature of an ordinary many-state system increases access to a wider range of states and hence increases its entropy. We find the opposite in ChatGPT-like AIs, even though raising the decoder temperature likewise increases access to a wider range of states (next-token choices). Across 12,000 continuations from 11 AIs, autoregressive feedback drives the long-time output population through an entropy maximum and into population inversion. The transition features frozen states, cycles, intermittency and noise-induced ordering. We present evidence of a hidden coordinate that acts as the state variable of an effective nonlinear map. Its trajectory average strongly predicts output repetition in separate test trajectories. ChatGPT-like AIs therefore behave not as `stochastic parrots', but as a new class of controllable nonlinear physical systems whose internal dynamics can be measured and perturbed.

Quantum computers are moving from research laboratories to industrial machines accessible via the cloud and integrated into high-performance computing facilities. However, translating theoretical quantum protocols into hardware experiments remains a major bottleneck, requiring expertise across protocol design, compilation, simulation, and cloud execution. Here, we introduce an agentic workflow that automates this pipeline on neutral-atom quantum processors (here two Pasqal QPUs available on the cloud) while keeping the researcher in the loop for critical validation. In three case studies from many-body physics and optimization, the agent went from published paper or patent to a QPU campaign run overnight. In particular, human intervention was crucial to ensure scientific validity: the agent selected an inadequate observable in one experiment and constructed a plausible but incorrect hardware diagnosis in another, with both failures detected only through domain-expert review. Finally, we use a second agent to classify a corpus of 633 Rydberg-array arXiv papers and show that nearly half are implementable on present-day QPUs while identifying specific hardware upgrades needed for the rest. Together, these results demonstrate that agentic workflows provide a practical bridge between theoretical ideas and physical hardware, opening quantum experimentation to a much broader scientific community.

Why do ChatGPT-like AIs, despite major architectural and training differences, unexpectedly tip to undesirable content (e.g. harmful, misleading, repetitive) even under deterministic greedy decoding? We show that a broad class of such tippings is caused by the many-body interactions between tokens (spins) as they cross the finite-layer system. Tipping emerges as a dynamical first passage process between competing output basins. Attention disorder controls the transport toward, away from, or along the basins' boundary. A few-basin reduction yields a closed finite-layer threshold, whose coarse-grained predictions show good agreement across ChatGPT-like families. These results suggest that a broad class of AI failures represents 'foreseeable engineering risk' rather than inherently unpredictable behavior, with important implications for legal and societal assessments of AI harm.

Machine-learning surrogates of physical systems face a paradox: explainable models facing the challenge of expressivity to capture complex nonlinear flows, whereas expressive deep surrogates match high-fidelity simulations only through massive parameterisations that turn the learned dynamics into a black box. Here, we introduce quantum-compressed machine learning (QCML), which resolves this tension by compressing the latent propagator of a flow surrogate from $524{,}288$ trainable parameters to no more than $8$. This parameter reduction brings the learned dynamical law to the parameter scale of a physical constitutive relation rather than a black-box neural network, making the surrogate directly interpretable and controllable without sacrificing expressivity. The compression is realised by a structured quantum circuit whose unitary propagator constrains the latent spectrum to the unit circle exactly and by construction, replacing exponential error growth with linear accumulation over autoregressive rollouts. Classical regularisation only approximates this constraint: even a quantum-inspired classical baseline penalised towards unitarity collapses within one Lyapunov time on turbulent channel flow, whereas QCML remains stable over the full rollout. Shared phase and coupling angles parameterising the circuit correspond directly to modal frequencies and inter-mode interactions, giving the learned dynamics a physical interpretation in spectral space. On two patient-specific cardiovascular benchmarks, the structured QCML propagator matches the predictive accuracy of its classical counterpart on surface pressure spectra, pressure drop, and wall shear stress. These results establish QCML as a working component of scientific machine learning and a concrete contribution towards practical quantum advantage in real-world prediction.

Neural quantum states offer expressive representations of quantum many-body wave functions, yet their practical accuracy can be limited by stochastic optimization rather than representational capacity. Here we identify a finite-sample instability, termed subspace trapping, in which physically important configurations become strongly underestimated, remain absent from successive sampling batches and receive insufficient gradient feedback. This self-reinforcing loss of sampled support can confine optimization to an effective subspace and produce apparently stationary states above the true ground state energy. To address this problem, we introduce annealed gradient descent (AGD), a sampling-aware update with annealing factor that temporarily increases the relative contribution of sampled low-probability configurations while limiting the dominance of high-probability ones. We establish the connection between finite-sample support loss and effective subspace optimization, and then evaluate the method across molecular systems, one and two-dimensional $J_1$-$J_2$ models. Annealed gradient descent suppresses metastable trapping, preserves physically relevant configurations and enables compact neural quantum states to attain chemical accuracy and competitive state-of-the-art performance. These results establish AGD as a lightweight complement to expressive neural architectures, improved sampling strategies for scalable quantum many-body optimization.

Characterizing quantum topological phases requires measuring non-local string order parameters, demanding access to the full system, which is often experimentally unfeasible. In this work, we introduce a data-efficient supervised learning framework that circumvents this limitation by recognizing quantum phases from small subsystems. Our protocol utilizes a quantum kernel constructed from the reduced density matrices of these subsystems, which can be efficiently estimated experimentally. We benchmark our framework with the classification of the phase diagrams of two spin models on one-dimensional lattices, namely the generalized cluster-Ising spin-1/2 chain and the anisotropic Haldane spin-1 chain. Remarkably, our approach achieves high accuracy in phase classification when operations are limited to as few as one to four sites, and it also generalizes to longer chains even when trained on moderate system sizes. These findings demonstrate that local reduced density matrices preserve vital signatures of global topological phases, offering a practical route to characterize rich phase diagrams of quantum many-body systems.

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.

Here we describe the quantum gas analysis and inference (Q-GAIN) Python package, which enables rapid deployment of machine learning (ML) and physics-informed analysis techniques for cold-atom experiments. Out of the box, Q-GAIN implements classification, object detection, and physics-informed metrics for feature detection in images of atomic Bose-Einstein condensates (BECs). Q-GAIN encourages a natural, module-based workflow: starting with data loading and preprocessing, followed by ML-based feature identification, and ending with conventional analysis techniques. We demonstrate this modularity by configuring Q-GAIN for three ML tasks. First, we demonstrate the basic workflow of the Q-GAIN framework by implementing the standard task of classifying handwritten digits from the MNIST dataset. Then, we re-implement our earlier soliton detection (SolDet) package in the Q-GAIN framework, enabling the detection and analysis of solitonic excitations in time-of-flight data. Finally, we develop an object-detection tool that identifies quantized vortices in images of ring-shaped BECs.

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 $J_1$-$J_2$ one- and two-dimensional spin systems, PWO improves stability and wall-clock convergence over Adam, minSR, and SPRING. Finally, we fine-tune a $1.5$B-parameter RWKV-7 model, demonstrating NQS optimization at a scale over three orders of magnitude beyond prior work.

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.

Modern Artificial Intelligence is often framed as limited by its own disembodiment, as if giving it a body would unlock its true potential. We argue to the contrary that it is the Data Centre that is, in many cases, the body of the AI. At the same time, the Data Centre is part of the labouring body of Capital and possesses staggering organismic qualities when seen through a biological lens. We elucidate the organic analogy and identify the many-body problem that stems from the Data Centre being a non-unique, universal form of embodiment. We identify the intimate connection between computation and human desires in how the Data Centre archives, serves, and computes on data born to the desires of humans. Strikingly, while the Data Centre echoes the ghosts of human desires, it acts without desire of its own. The organismic analogy begins to split at its seams, but Capital does not care. Automata and human labour are priced into the market much the same. We argue that through the pricing of artificial intelligence Capital distils most clearly the value of intelligence and allows for its comparison across the organism - mechanism divide.

This paper develops a general framework for analyzing multi-agent systems with feedback loops between agents actions and collective observations. The framework is built on two fundamental agent-level variables: power, which measures agent influence on collective outcomes, and response functions, which determine how agents react to observations. We derive how macroscopic properties, including total power, useful power, entropy, order, fragility, and mobility, emerge from these two variables of heterogeneous agents. To study the trade off between growth and resilience, we introduce a system-level utility function parameterized by a risk-appetite coefficient and derive an optimal degree of order that balances productivity, stability, and adaptability. The analysis suggests that stronger synchronization can increase collective output but may also increase systemic fragility and reduce mobility. We further argue that order, entropy, information, and useful energy are task-dependent and system-relative concepts whose meanings depend on the objectives of the system. By measuring and designing agent power distributions and response functions, it may be possible to better understand, predict, and optimize collective behavior and identify the conditions under which collective intelligence and optimal order emerge.

We study differentially private (DP) regression in settings where each data sample includes public, non-sensitive features -- common in applications such as recommendation and advertising systems. While such label-DP or semi-sensitive-feature settings have been primarily explored in the context of classification, effective approaches for regression remain underexplored. We introduce Cond-DP, a conditioned variant of DPSGD that leverages the structure of public feature matrices to improve optimization under privacy constraints. Motivated by the observation that these public features often exhibit rapidly decaying spectra, Cond-DP incorporates a data-driven conditioning matrix to reshape the optimization landscape and accelerate convergence. We provide convergence guarantees for convex, strongly convex, and non-convex settings, and recover standard DPSGD as a special case when the conditioning matrix is the identity. We show how to construct an effective conditioning matrix for Cond-DP directly from public features, enabling provably faster convergence than DPSGD in private linear regression without incurring additional privacy cost. Empirically, Cond-DP with this conditioning matrix consistently outperforms state-of-the-art baselines across a wide range of datasets and model architectures under label DP, demonstrating strong and robust performance in practice.

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.

We develop theoretical foundations for a practical quantum-advantage mechanism in quantum-informed machine learning for chaotic dynamical systems. A family of $k$-indexed higher-order quantum statistical priors (Q-Priors) hosts the $k$-point marginal of the invariant measure on $n_q = kq$ qubits, extending the single-site construction of prior work. We prove a two-stage advantage. In the representation stage, superposition and entanglement compactly store non-factorisable spatial correlations of the invariant measure on $n_q$ qubits. In the extraction stage, joint Bell measurements on two copies estimate any \emph{post hoc} Pauli functional with a copy-pair count independent of $n_q$, whereas any adaptive single-copy protocol for the corresponding full-Pauli read-out requires $Ω(2^{n_q})$ copies; this is a provable quantum-classical separation in copy-measurement complexity. The two-copy read-out is realised in simulation and on IQM superconducting processors. Two case studies instantiate the mechanism in workflows of independent scientific value. In a turbulent channel-flow study, the two-copy read-out yields the velocity-direction coherence as a named non-diagonal correlator of the invariant measure, and the multi-site $k = 2$ Q-Prior recovers DNS-level invariant-measure statistics that the unregularised baseline loses. In a medium-range weather forecasting workflow on the European Centre for Medium-Range Weather Forecasts ERA5 reanalysis, the diagonal $k \leq 2$ Q-Prior steers a Koopman rollout, improves anomaly correlation skill by 10% to 39% across 48 to 240h lead times, and stabilises long-horizon rollouts against collapse onto a static mean field. Together, the mechanism and these two case studies satisfy our practical-advantage definition, identifying a candidate route to practical quantum advantage before fault-tolerant hardware.

Many-body GW-Bethe-Salpeter equation calculations are essential for accurate simulations of electronic structure and optical properties in modern low-dimensional nanomaterials. However, these methods are computationally demanding and can exhibit localized numerical instabilities or convergence failures that are difficult to detect within high-throughput workflows. We introduce an agent-guided multi-fidelity framework for correcting GW-Bethe-Salpeter excited-state landscapes in strained MoS2-WS2 bilayers. Across stacking registries, strain branches and reciprocal-space samplings, the workflow identifies spike-like excursions, near-zero-gap collapse and cross-fidelity inconsistencies associated with fragile long-wavelength dielectric screening. A structural agent evaluates calculations by assigning confidence weights and selectively using a small number of high-accuracy reference points. Machine learning models then transfer information across related systems and apply Gaussian process corrections to recover improved quasiparticle gaps and exciton binding energies, with calibrated uncertainty estimates. The approach corrects numerically induced artifacts without erasing physical strain dependence and substantially improves agreement with higher-fidelity references relative to a no-agent baseline. These results show that reliable surrogate learning for excited-state materials requires explicit diagnosis of numerical fragility, not direct interpolation of raw first-principles data points. The proposed framework is readily transferable to other optoelectronic nanomaterials characterized by strong quantum confinement, such as quantum dots, nanoribbons, layered two-dimensional semiconductors, and hybrid perovskite nanostructures.

Accurate modeling of quantum many-body systems often requires computationally expensive simulations such as Density Matrix Renormalization Group (DMRG) or Quantum Monte Carlo (QMC) calculations. These methods, while precise, impose significant time and resource constraints, limiting their use in exhaustive parameter exploration. Moreover, these expensive simulations can contain variable errors over the large unknown parameter space, which needs to be quantified and propagated. Thus, predictive modelling is required to estimate the functional space accurately over scarcely sampled data with heteroskedastic noise, while preserving the physical relevance of the estimation. Therefore, we present a Physically Constrained Ensemble Gaussian Process (pc-EGP) framework designed to efficiently model complex and noisy quantum systems under physical consistency constraints. The proposed method first enforces physical constraints as a user controlled weighted penalty to the data-driven loss function of the Gaussian Process (GP) surrogates. Then an ensemble of such GP models is trained with variable noisy simulations via numerical quadrature method where these multiple GP(s) at different nodes is integrated as a quadrature weighted average. We first demonstrate the framework on synthetically generated data before applying to quantum systems. In the first case study, we leverage DMRG simulations of the Bose-Hubbard Model to predict the critical interaction parameter Uc governing the superfluid-to-Mott-insulator transition. In the second case study, we demonstrate our method on QMC simulations, of a quantum liquid confined inside a nanoporous silicate with the goal of optimizing a chemical environment to realize a one-dimensional superfluid. Compared to conventional GP, pc-EGP achieves a better balance of accuracy and physically meaningful predictions.

Diffusion-based neural solvers for combinatorial optimization repeatedly re-evaluate dense edge/factor interactions, making inference expensive in wall-clock time and often memory-bound at scale. Inspired by the computational methodologies of many-body physics, we introduce LoRe, a training-free, inference-time drop-in wrapper that enforces per-step interaction-evaluation budgeting: at each iteration, it evaluates only a fixed fraction of interactions by dynamically routing computation to high-conflict or high-uncertainty interactions, instead of using a fixed sparsification (e.g., static kNN graphs or static masks). Under fully inclusive end-to-end wall-clock accounting, LoRe substantially improves scalability on the Maximum Independent Set (MIS) problem, extending feasible inference more than $3\times$ beyond the baseline's out-of-memory limit, delivering a $\sim 8\times$ speedup and a $\sim 12\times$ peak-memory reduction, with solution quality preserved in this regime. Demonstrating cross-task generality on the large-scale Traveling Salesperson Problem (TSP) and zero-shot robustness to topology shifts, LoRe achieves a $\sim 15\times$ speedup at $n=1000$ with a $44\times$ memory reduction and competitive tour quality.

Realistic physical systems are characterised by emergent interactions across multiple length and time scales, posing a significant challenge for predictive machine learning (ML) models. Most scientific ML models focus on a narrow range of interactions. While machine learning force fields (MLFFs) offer near-quantum accuracy, the ubiquitous message-passing layers miss long-range many-body effects. Here we introduce the Multiscale Structural Ensemble (MuSE), a hierarchical model that uses Soft Coarse-Graining Pooling to construct coarse representations from smooth fractional assignments of atoms to coarse nodes, enabling MLFF modules to operate across multiple scales. MuSE is architecture-agnostic and coupled with SO3krates, MACE, and PaiNN MLFFs for both molecules and materials. We demonstrate the power of MuSE through Hessian-based benchmarks, folding trajectories for biomolecules, and energy profiles in molecule-graphene nanostructures, where MuSE accurately captures quantum-mechanical interactions at relevant scales -- unlike other recent long-range ML models.

Optimization problems such as the NP-complete 3-SAT provide an important benchmark for the difficult task of finding ground-states in strongly correlated many-body systems with rugged energy landscapes. The study of random 3-SAT problems as Ising spin Hamiltonians in statistical physics has yielded major insights including the existence of a satisfiability phase transition, and the prediction of a critical parameter line of particularly hard instances. Yet, progress on solving those instances has been scarce for several decades. Here, introducing the Target-SAT (TSAT) algorithm, we roughly triple the tractable problem sizes in the hardest regime, with an even greater improvement in a vast range of neighboring regions. By leveraging statistical information hidden in the combinatorial constraints of the problem, TSAT is actively guided in its stochastic local search toward a target within the relevant parameter space. Our analysis also explains why established local search algorithms are limited to relatively small system sizes due to a vast low-energy trap. Furthermore, we characterize the aforementioned critical line in terms of a dominant additional complexity barrier, whose exponential scaling is quickly overcome by TSAT only in the surrounding parameter space. With TSAT, the lead in solving the hardest known random satisfiability problems returns to the realm of stochastic local search algorithms.

We develop a representability-aware and interpolable neural network (NN) framework for predicting two-particle reduced density matrices (2-RDMs). The NN incorporates a subset of representability conditions through its architecture and loss function, and can operate on different momentum meshes, enabling evaluating the representability conditions across multiple meshes, which we call interpolated representability condition. The framework can be used either to predict 2-RDMs on large momentum meshes by interpolating exact results from small meshes, or as a variational 2-RDM ansatz optimized by energy minimization on arbitrary meshes. We apply this approach to the fractional Chern insulator in the one-band projected model of twisted bilayer MoTe$_2$ at twist angle $3.89^\circ$ and hole filling $2/3$. Trained on exact-diagonalization (ED) 2-RDMs from meshes with $12$ or $18$ momentum points using six different NN architectures, the best NN is the residual multilayer perceptron, which predicts the $6\times6$ 2-RDM with $97.07\%-98.18\%$ accuracy relative to the ED 2-RDM but predicts an energy $77.353$ meV above ED ground-state energy. We then variationally optimize the NN on several meshes including $6\times6$, predicting a $6\times 6$ energy of just $0.104$ meV below ED while maintaining $98.94\%-98.96\%$ accuracy. Compared with the conventional boundary-point semidefinite programming, which gives an energy $5.560$ meV below ED with $96.40\%-98.94\%$ accuracy, the NN achieves a more accurate energy and similar accuracy while using only less than 1/20 as many parameters. Eventually, we add a symmetric mesh of $48$ momentum points to the variational optimization of the NN, and provide a prediction of the many-body ground-state energy and the many-body quantum metric on that mesh.

Virtually all aspects of many-body atomic physics are challenging: experiments are technically demanding, datasets have become enormous, and the memory and CPU requirements for classical simulation of generic quantum systems often scale exponentially with system size. Machine learning (ML) methods are already assisting in each of these areas and are poised to become transformative. Here, we focus on two specific applications of ML to cold-atom-based quantum simulators. These devices generally generate data in the form of images; we first showcase denoising of raw images and then identify solitonic waves in Bose-Einstein condensates. In both of these examples, we comment on the interplay between performance, model complexity, and interpretability.

Neural-network quantum states have emerged as a powerful variational framework for quantum many-body systems, with recent progress often driven by massively parallel architectures such as transformers. Recurrent neural network quantum states, however, are frequently regarded as intrinsically sequential and therefore less scalable. Here we revisit this view by showing that modern recurrent architectures can support fast, accurate, and computationally accessible neural quantum state simulations. Using autoregressive recurrent wave functions together with recent advances in parallelizable recurrence, we develop variational ansätze, called parallel scan recurrent neural quantum states (PSR-NQS), which can be trained efficiently within variational Monte Carlo in one and two spatial dimensions. We demonstrate accurate benchmark results and show that, with iterative retraining, our approach reaches two-dimensional spin lattices as large as $52\times52$ while remaining in agreement with available quantum Monte Carlo data. Our results establish recurrent architectures as a practical and promising route toward scalable neural quantum state simulations with modest computational resources.

Nonstabilizerness, commonly referred to as magic, is a fundamental resource underpinning quantum advantage. In this paper, we propose a magic-informed quantum architecture search (QAS) technique that enables control over a quantum resource within the general framework of circuit design. Inspired by the AlphaGo approach, we tackle the problem with a Monte Carlo Tree Search technique equipped with a Graph Neural Network (GNN) that estimates the magic of candidate quantum circuits. The GNN model induces a magic-based bias that steers the search toward either high- or low-magic regimes, depending on the target objective. We benchmark the proposed magic-informed QAS technique on both the structured ground-state energy problem and on the more general quantum state approximation problem, spanning different sizes and target magic levels. Experimental results show that the proposed technique effectively influences the magic across the search tree and notably also on the resulting final circuit, even in regimes where the GNN operates on out-of-distribution instances. Although introducing a problem-agnostic magic bias could, in principle, constrain the search dynamics, we observe consistent improvements in solution quality across all problems tested.

We present a quantum feature-selection framework based on a higher-order unconstrained binary optimization (HUBO) formulation that explicitly incorporates multivariate dependencies beyond standard quadratic encodings. In contrast to QUBO-based approaches, the proposed model includes one-, two-, and three-body interaction terms derived from mutual-information measures, enabling the objective function to capture feature relevance, pairwise redundancy, and higher-order statistical structure within a unified energy model. To suppress trivial all-selected solutions, we further include structured linear penalties that promote sparsity while preserving informative variables. The resulting HUBO instances are optimized with digitized counterdiabatic quantum optimization on IonQ Forte and compared against noiseless quantum simulation as well as two classical dimensionality-reduction baselines: SelectKBest based on mutual information and principal component analysis (PCA). We evaluate the proposed workflow on two benchmark classification datasets, namely the Gallstone dataset and the Spambase dataset, and analyze both predictive performance and selected-subset structure. The results show good qualitative agreement between hardware executions and noiseless simulations, supporting the feasibility of implementing higher-order feature-selection Hamiltonians on current trapped-ion processors. In addition, the quantum approach yields competitive classification performance while producing compact and informative feature subsets, highlighting the potential of higher-order quantum optimization for machine-learning preprocessing tasks.

In this work, we extend the class of previously introduced non-Euclidean neural quantum states (NQS) which consists only of Poincare hyperbolic GRU, to new variants including Poincare RNN as well as Lorentz RNN and Lorentz GRU. In addition to constructing the new non-Euclidean hyperbolic NQS ansatzes, we generalize the results of our earlier work regarding the definitive outperformances delivered by hyperbolic Poincare GRU NQS when benchmarked against their Euclidean counterparts in the Variational Monte Carlo (VMC) experiments involving the Heisenberg $J_1J_2$ and $J_1J_2J_3$ models. Here, using larger systems consisting of 100 spins, we find that all four hyperbolic RNN/GRU NQS variants always outperform their respective Euclidean counterpart with the same architecture. In our experiments, among the four hyperbolic NQS, Lorentz RNN stands out in particular because despite having almost three times fewer parameters, it is capable of surpassing the more complex Poincare GRU and Lorentz GRU to emerge as the best overall hyperbolic NQS ansatz on many instances involving different $J_2$ and ($J_2, J_3$) couplings. Given the findings from this work showing that the four newly constructed hyperbolic RNN/GRU NQS ansatzes are able to outperform the well-established Euclidean RNN/GRU NQS in Heisenberg spin models, we establish the utility and efficiency of the hyperbolic Poincare RNN/GRU and Lorentz RNN/GRU NQS for future variational studies of quantum many-body systems, especially those exhibiting a hierarchical structure in the form of the different degrees of nearest-neighbor interactions.

Interpretable machine learning techniques are becoming essential tools for extracting physical insights from complex quantum data. We build on recent advances in variational autoencoders to demonstrate that such models can learn physically meaningful and interpretable representations from a broad class of unlabeled quantum datasets. From raw measurement data alone, the learned representation reveals rich information about the underlying structure of quantum phase spaces. We further augment the learning pipeline with symbolic methods, enabling the discovery of compact analytical descriptors that serve as order parameters for the distinct regimes emerging in the learned representations. We demonstrate the framework on experimental Rydberg-atom snapshots, classical shadows of the cluster Ising model, and hybrid discrete-continuous fermionic data, revealing previously unreported phenomena such as a corner-ordering pattern in the Rydberg arrays. These results establish a general framework for the automated and interpretable discovery of physical laws from diverse quantum datasets. All methods are available through qdisc, an open-source Python library designed to make these tools accessible to the broader community.

AI-driven methods have demonstrated considerable success in tackling the central challenge of accurately solving the Schrödinger equation for complex many-body systems. Among neural network quantum state (NNQS) approaches, the NNQS-SCI (Selected Configuration Interaction) method stands out as a state-of-the-art technique, recognized for its high accuracy and scalability. However, its application to larger systems is severely constrained by a hybrid CPU-GPU architecture. Specifically, centralized CPU-based global de-duplication creates a severe scalability barrier due to communication bottlenecks, while host-resident coupled-configuration generation induces prohibitive computational overheads. We introduce QiankunNet-cuSCI, a fully GPU-accelerated SCI framework designed to overcome these bottlenecks. It first integrates a distributed, load-balanced global de-duplication algorithm to minimize redundancy and communication overhead at scale. To address compute limitations, it employs specialized, fine-grained CUDA kernels for exact coupled configuration generation. Finally, to break the single-GPU memory barrier exposed by this full acceleration, it incorporates a GPU memory-centric runtime featuring GPU-side pooling, streaming mini-batches, and overlapped offloading. This design enables much larger configuration spaces and shifts the bottleneck from host-side limitations back to on-device inference. Our evaluation demonstrates that our work fundamentally expands the scale of solvable problems. On an NVIDIA A100 cluster with 64 GPUs, our work achieves up to 2.32X end-to-end speedup over the highly-optimized NNQS-SCI baseline while preserving the same chemical accuracy. Furthermore, it demonstrates excellent distributed performance, maintaining over 90% parallel efficiency in strong scaling tests.

Mechanistic understanding and rational design of complex chemical systems depend on fast and accurate predictions of electronic structures beyond individual building blocks. However, if the system exceeds hundreds of atoms, first-principles quantum mechanical (QM) modeling becomes impractical. In this study, we developed FB-GNN-MBE by integrating a fragment-based graph neural network (FB-GNN) into the many-body expansion (MBE) theory and demonstrated its capacity to reproduce first-principles potential energy surfaces (PES) for hierarchically structured systems with manageable accuracy, complexity, and interpretability. Specifically, we divided the entire system into basic building blocks (fragments), evaluated their one-fragment energies using a QM model, and addressed many-fragment interactions using the structure-property relationships trained by FB-GNNs. Our investigation shows that FB-GNN-MBE achieves chemical accuracy in predicting two-body (2B) and three-body (3B) energies across water, phenol, and mixture benchmarks, as well as the one-dimensional dissociation curves of water and phenol dimers. To transfer the success of FB-GNN-MBE across various systems with minimal computational costs and data demands, we developed and validated a teacher-student learning protocol. A heavy-weight FB-GNN trained on a mixed-density water cluster ensemble (teacher) distills its learned knowledge and passes it to a light-weight GNN (student), which is later fine-tuned on a uniform-density (H2O)21 cluster ensemble. This transfer learning strategy resulted in efficient and accurate prediction of 2B and 3B energies for variously sized water clusters without retraining. Our transferable FB-GNN-MBE framework outperformed conventional non-FB-GNN-based models and provided a scalable and accurate route toward interaction energies of large molecular assemblies.

Large language models can write scientific code, but direct paper-to-program translation remains fragile when correctness depends on tacit conventions rather than explicit equations. We frame this as a knowledge-externalization problem: index choices, gauges, fermionic signs, contraction order, validation gates, and scaling constraints must be made explicit before code generation. We evaluate a multi-stage, human-in-the-loop workflow on two quantum many-body tasks. DMRG from Schollwoeck's pedagogical review serves as calibration: specification-guided implementations pass in all 16 model pairings, compared with 6/13 direct attempts, and a prose-specification ablation shows that externalized content, not LaTeX form, is the active ingredient. Pfaffian conversion of HFB states to MPS from the five-page Letter by Jin et al. serves as the stress test: the archived runs use a closed-world NumPy/SciPy/Matplotlib protocol, with no TeNPy, TeMFpy, or external implementation code supplied to the agents, so success depends on reconstructing tacit sign, gauge, ordering, and scalability conventions within a restricted dependency setting. Here the workflow yields 11/26 audited passes, while direct prompting yields none. Cross-specification transfer is asymmetric: non-GPT specifications implemented by GPT 5.5 pass 4/4, whereas GPT 5.5 specifications implemented by the tested non-GPT models fail 4/4. The contrast supports a two-bottleneck picture. Externalization resolves the first bottleneck -- paper-to-code ambiguity -- well enough to make DMRG reproducible and Pfaffian-MPS auditable. The remaining failures expose a second bottleneck in implementation-model capability. Iterative meta-specification moves this boundary but does not eliminate it. The resulting Paper-to-Program Many-Body skill is both a reusable implementation protocol and a diagnostic instrument for AI-assisted many-body programming.

The process of scientific discovery relies on an interplay of observations, analysis, and hypothesis generation. Machine learning is increasingly being adopted to address individual aspects of this process. However, it remains an open challenge to fully automate the heuristic, iterative loop required to discover the laws of an unknown system by exploring it through experiments and analysis, without tailoring the approach to the specifics of a given task. Here, we introduce SciExplorer, an agent that leverages large language model tool-use capabilities to enable exploration of systems without any domain-specific blueprints, and apply it to physical systems that are initially unknown to the agent. We test SciExplorer on a broad set of models spanning mechanical dynamical systems, wave evolution, and quantum many-body physics. Despite using a minimal set of tools, primarily based on code execution, we observe impressive performance on tasks such as recovering equations of motion from observed dynamics and inferring Hamiltonians from expectation values. The demonstrated effectiveness of this setup opens the door toward similar scientific exploration in other domains, without the need for fine-tuning or task-specific instructions.

We introduce Superstate Quantum Mechanics (SQM), a theory that considers states in Hilbert space subject to multiple quadratic constraints, with energy'' also expressed as a quadratic function of these states. Traditional quantum mechanics corresponds to a single quadratic constraint of wavefunction normalization with energy expressed as a quadratic form involving the Hamiltonian. When SQM represents states as unitary operators, the stationary problem becomes a quantum inverse problem with multiple applications in physics, machine learning, and artificial intelligence. Any stationary SQM problem is equivalent to a new algebraic problem that we address in this paper. The non-stationary SQM problem considers the evolution of the system itself, involving the same energy'' operator as in the stationary case. Two possible options for the SQM dynamic equation are considered: (1) within the framework of linear maps from higher-order quantum theory, where 2D-type quantum circuits transform one quantum system into another; and (2) in the form of a Gross-Pitaevskii-type nonlinear map. Although no known physical process currently describes such 2D dynamics, this approach naturally bridges direct and inverse quantum mechanics problems, allowing for the development of a new type of computer algorithms. As an immediately available practical application of the theory, we consider using a quantum channel as a classical computational model; this type of computation can be performed on a classical computer.