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arXiv2026

Convergence and efficiency proof of quantum imaginary time evolution for bounded order systems

Many current and near-future applications of quantum computing utilise parametric families of quantum circuits and variational methods that can suffer from obstacles including non-convergence to the global minimum due to local minima, critical slowing down, or exponential resource scaling. Here we show that quantum imaginary time evolution can overcome these obstacles if the underlying physical system satisfies a set of conditions. This includes many relevant applications such as ground state preparation for local theories in physics or chemistry, combinatorial optimisation problems, or quantum machine learning. In particular, we analyse the quantum imaginary time evolution showing convergence guarantees to the global minimum without critical slowing down and providing a priori estimates on the required evolution time which scale linearly in system size and inverse energy gap. Furthermore, a provided complexity analysis shows that quantum imaginary time evolution can be efficiently compiled into a parametric quantum circuit, finding the optimal parameters included, for a large class of physically relevant problems.

quant-ph↗

arXiv2026

Picard Iteration for the Characteristic Initial Value Problem in Einstein Equations

We present an iteration algorithm for vacuum and Einstein scalar-field equations in double-null gauge, which transform the non-linear PDE into systems of ODE. The numerical realization combines characteristic constraint solves, LGL spectral elements, pole-free spherical operators, Galerkin projection, and independent first-order residual and consistency checks.

gr-qc↗

arXiv2026

NORi: An ML-Augmented Ocean Boundary Layer Parameterization

NORi is a machine learning (ML) parameterization of ocean boundary layer turbulence that is physics-based and augmented with neural networks. NORi stands for neural ordinary differential equations (NODEs) Richardson number (Ri) closure. The physical parameterization is controlled by a Richardson number-dependent diffusivity and viscosity. The neural ODEs are trained to capture the entrainment through the base of the boundary layer, which cannot be represented with a local diffusive closure. The parameterization is trained using large-eddy simulations in an a posteriori fashion, where parameters are calibrated with a loss function that explicitly depends on the actual time-integrated variables of interest rather than the instantaneous subgrid fluxes, which are inherently noisy. NORi conserves tracers by design, uses realistic nonlinear thermodynamics, and demonstrates excellent prediction and generalization capabilities in capturing entrainment dynamics under different convective strengths, background stratifications, rotation, and wind forcings. NORi is shown to simulate the seasonal evolution of the boundary layer at Ocean Weather Station Papa with similar performance to the state-of-the-art two-equation k-epsilon closure. When implemented in a double-gyre simulation, it is numerically stable for at least 100 years, despite only being trained on two-day horizons, and can be run with time steps as long as one hour. Combining highly expressive neural networks with a physically grounded base closure proves to be a robust paradigm for designing parameterizations for climate models: data required and training cost are drastically reduced, inference performance can be directly optimized as a primary objective, and numerical stability is implicitly promoted through training.

physics.ao-ph↗

arXiv2026

Constrained dynamics for searching saddle points on embedded Riemannian submanifolds of Euclidean space

Finding constrained saddle points on embedded Riemannian submanifolds of Euclidean space is significant for analyzing energy landscapes arising in physics and chemistry. Existing works exploit explicit global/local regular level-set representations of manifolds, which may be unavailable or computationally inconvenient for manifolds represented through, e.g., projectors, factorizations, or rank constraints. In this paper, we develop a constrained saddle dynamic based on embedded-submanifold geometric primitives, completely avoiding the use of explicit representations. In particular, our dynamic is formulated compactly on the Grassmann bundle of the tangent bundle. By analyzing the Grassmann bundle geometry, we rigorously establish the local linear stability of the dynamic and the local linear convergence of the resulting algorithms. Remarkably, our analysis provides the first iterate convergence result for discretized algorithms to saddle points of prescribed indices in embedded-submanifold settings. Moreover, by virtue of the Grassmann bundle formulation, we remove unnecessary nondegeneracy assumptions on the eigenvalues of the Riemannian Hessian that are present in existing works. We also point out that locating saddle points can be more ill-conditioned than finding local minimizers, and requires using nonredundant parametrizations. Finally, numerical experiments on linear eigenvalue problems and electronic excited-state calculations showcase the effectiveness of the proposed algorithms and corroborate the established local theory.

math.NA↗

arXiv2026

Polarizable atomic multipoles for learning long-range electrostatics

Long-range electrostatics and polarization remain central obstacles to extending machine learning interatomic potentials (MLIPs) to ionic, polar, and interfacial systems. Here we introduce a semi-local framework for learning electrostatics from energies and forces using polarizable atomic multipoles. Local equivariant descriptors predict environment-dependent latent monopoles, dipoles, and quadrupoles, while residual non-local charge transfer and polarization are captured by non-self-consistent linear response in induced charges and dipoles. Across four diverse benchmarks and four short-range MLIP architectures, the multipole hierarchy and response terms systematically improve potential energy surface accuracy, with the largest gains in systems where long-range effects are essential. More importantly, physically meaningful electrical responses emerge without direct supervision. The learned latent multipoles yield accurate Born effective charge tensors and infrared spectra in close agreement with experiments. The induced-dipole extension introduces new capabilities: it predicts polarizabilities and thereby enables semi-quantitative Raman spectra for bulk water and hybrid MAPbI$_3$ perovskite, as well as the essential features of the surface-specific vibrational sum-frequency generation spectrum at the water-air interface. In ferroelectric HfO$_2$, the predicted electrical response also captures LO-TO splitting and polarization switching. This systematically improvable, physically transparent framework enables MLIPs trained on standard energy and force labels to predict polarization-sensitive observables.

cond-mat.mtrl-sci↗

arXiv2026

Diffusion-Based Inverse Design of Dielectric Resonator Metasurfaces for Shaping Smart Electromagnetic Environments

Future wireless systems are expected to transform the surrounding space from a passive propagation medium into a smart electromagnetic environment, where engineered surfaces control wave propagation, support wireless sensing, and create programmable electromagnetic fingerprints. A key challenge in realizing this vision is the inverse design of metasurfaces for tailored electromagnetic propagation. While forward analysis evaluates the response of a known geometry, the inverse task starts from a prescribed scattering signature and seeks a physically realizable structure that produces it. This inverse task is inherently nonlinear and often high-dimensional, while candidate solutions may be non-unique and provide no direct indication of practical realizability. Here, we introduce a conditional diffusion framework for inverse design of dielectric resonator metasurfaces from target angular scattering patterns. Trained on T-matrix simulated geometry-response pairs, the model learns a conditional distribution of geometries instead of a deterministic mapping, enabling multiple candidate designs for the ill-posed inverse problem. The best generated metasurface achieves a mean percentage error of 1.39%, outperforming CMA-ES optimization (4.1% after 10 h) while requiring only about one minute for after-training inference. The model also produces lower error distributions than deterministic neural baselines for out-of-distribution spectra, highlighting the potential of diffusion models for efficient metasurface design.

cs.LG↗

arXiv2026

Asymmetric Coupling Anisotropy for Causal Information Filtering in Physical Reservoirs

We demonstrate a physical mechanism for causal information filtering in a physical reservoir computing (PRC) by exploiting asymmetric coupling anisotropy. Using a network of coupled Duffing oscillators, we show that the directionality of internal coupling induces a spatial gradient in the effective potential, establishing a deterministic upstream-to-downstream information flow. This anisotropy allows for the selective amplification of semantic drifts, triggering a macroscopic saddle-node bifurcation as a physical interlock before global computational failure. Through spatiotemporal analysis of a 50-node system under traveling wave inputs, we confirm that local phase transitions effectively purge anomalous information while preserving the computational integrity of the remaining nodes. The results suggest that the intrinsic causality of the reservoir's topology provides a robust framework for autonomous reliability and fault-tolerant physical intelligence.

nlin.AO↗

arXiv2026

HiPoly: a hierarchical polymer-native AI framework for property prediction and generative design

Polymeric materials are central to modern technologies, with applications ranging from energy to health and transportation. Although AI has made significant advances in materials discovery, the hierarchical structure of polymers across multiple length scales makes them inherently difficult to represent in a unified and physically meaningful way. Here we introduce HiPoly, a polymer-native AI framework that processes complete polymer descriptions through a three-level hierarchical graph architecture built on the G2RINS representation. HiPoly encodes stochastic inter-monomer connectivity, composition, and molecular weight directly within its architecture, using physically motivated design principles that mirror the multi-scale nature of polymeric systems. The framework establishes an end-to-end AI-driven workflow from experimental formulation data to property prediction, generative molecular design, and physics-based validation through molecular simulations, all unified by a single polymer representation. We demonstrate state-of-the-art prediction accuracy for thermophysical properties of multi-component polymer systems, with ablation studies confirming that each hierarchical design choice contributes independently to model performance. As an example, the generative design pathway is applied here to the discovery of sustainable alternatives to persistent fluorinated polymers, where it is possible to identify and independently validate PFAS-free candidates with target surface-energy properties. This work demonstrates how polymer-native AI can accelerate discovery by linking representation, prediction, and design across complex polymer chemistries.

physics.chem-ph↗

arXiv2026

Do Tabular Foundation Models Know Physics? Contamination, Units, and the Deterministic Limit

Tabular foundation models (TFMs) learn to fill in tables the way language models fill in text, and tables are arguably the format in which most physical measurement arrives. Did they learn any physics in the process? They are Bayesian by construction, so the question is what their prior contains. We probe it directly, evaluating four of them (TabPFN-3, TabICLv2, TabDPT and Real-TabPFN-2.5) against six baselines on datasets sampled from 316 physical equations, in and out of domain. TFMs dominate, out of the box and after tuning. But we show that their prior can represent neither a noiseless mechanism nor physical units, which is why they interpolate physics without yet being able to act as physical models.

cs.LG↗

arXiv2026

Generative Diffusion Surrogates with Analytical Variance Schedule

Stochastic transport describes physical systems in which an initially structured distribution spreads under unresolved forcing, scattering, or heterogeneous media. Useful surrogates for such systems should be probabilistic, time-resolved, and able to represent non-Gaussian distributional structure. Generative diffusion models, which corrupt data with Gaussian noise and learn a reverse flow back to structured states, have these properties. Their noise schedules, however, are usually chosen heuristically: image and audio generation---the canonical use cases---provide no physical clock. In transport, by contrast, the variance, or mean-square displacement, is often known from macroscopic theory or empirical scaling even when the full distribution is not. Here we prescribe the forward noising rate as the time derivative of this variance, turning generative time into a calibrated transport clock. The variance path is enforced by construction, while the learned score field represents how non-Gaussian structure inherited from entrance data is smoothed along that path, requiring no intermediate-time physical transport data. For ballistic-to-diffusive transport in turbulent plasmas, the surrogate matches test-particle distributions, reproduces the laboratory-measured variance scale, and tracks the simulated kurtosis evolution without schedule tuning, enabling calibrated emulation and likelihood-based inference.

cs.LG↗

arXiv2026

Multi-Fidelity Physics-Informed Neural Networks with Bayesian Uncertainty Quantification and Adaptive Residual Learning for Efficient Solution of Parametric Partial Differential Equations

Physics-informed neural networks (PINNs) have emerged as a powerful paradigm for solving partial differential equations (PDEs) by embedding physical laws directly into neural network training. However, solving high-fidelity PDEs remains computationally prohibitive, particularly for parametric systems requiring multiple evaluations across varying parameter configurations. This paper presents MF-BPINN, a novel multi-fidelity framework that synergistically combines physics-informed neural networks with Bayesian uncertainty quantification and adaptive residual learning. Our approach leverages abundant low-fidelity simulations alongside sparse high-fidelity data through a hierarchical neural architecture that learns nonlinear correlations across fidelity levels. We introduce an adaptive residual network with learnable gating mechanisms that dynamically balances linear and nonlinear fidelity discrepancies. Furthermore, we develop a rigorous Bayesian framework employing Hamiltonian Monte Carlo.

cs.LG↗

arXiv2026

Learning a general class of admissible multi-species collision operators from molecular dynamics

We develop a structure-preserving, data-driven collision operator for spatially homogeneous multi-species kinetic systems from molecular dynamics (MD). The operator consists of diagonal self-collision blocks and ordered off-diagonal cross-species blocks to describe intra- and inter-species momentum and energy exchange. Within a local and point-wise identifiable kernel class, we develop the necessary and sufficient condition for the admissible kernel class satisfying the conservation laws, the H-theorem, and the frame indifference. Unlike the classical Landau operator, the off-diagonal kernels are not restricted to be symmetric under permutation of the two velocity variables. This unique structural freedom captures the distinct responses of different species to unresolved correlations and many-body effects arising from micro-scale particle interactions. The equivalent parameterizable kernel formalization enables us to learn a generalized data-driven collision operator directly from MD, where the low-rank tensor representations and random sampling are used to achieve efficient kernel training and numerical simulation. Numerical experiments show that the learned operator accurately predicts transport coefficients and the non-equilibrium relaxation, while retaining discrete conservation and entropy production. In particular, it captures plasma kinetics in the moderately coupled regime, where the predictions of both the Landau and the data-driven model restricted to velocity-permutation symmetry show significant discrepancies.

physics.comp-ph↗

arXiv2026

Stochastic Optimization of Tree Tensor Networks

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.

math.OC↗

arXiv2026

Variational Continuation for Double Pendulum Periodic Orbits

We present a Hessian-based approach to numerically continue periodic orbits in dynamical systems. A loop (periodic orbit candidate) is parametrized as a Fourier series; a loss function is defined based on the deviation of the loop from the physical differential equations. Unlike previous work relying on hand-derived Jacobians, our method automates the process by leveraging automatic differentiation, a common machine learning technique. The continuation direction can be determined by the flat directions of the loss landscapes (directions with zero eigenvalues), making the search of periodic orbits efficient and guided. Our method is integrator-free, precisely initializes oscillations around unstable fixed points, and efficiently detects orbit family intersections and subharmonic bifurcations. As a demonstration, we present full continuations of periodic double pendulum oscillations from fixed points, showing bifurcations along orbit families and categorizing branches of periodic orbits. In particular, we find periodic orbits where both pendulum masses are never simultaneously at rest, which to our knowledge has been missing in the literature.

cs.LG↗

arXiv2026

Physically Consistent Parameter Inference: Transparent Machine Learning Emulation in High Energy Physics and Cosmology

Global fits in high energy physics and cosmology often face the challenge of exploring high-dimensional parameter spaces with computationally expensive or topologically complex likelihood functions. In this work, we present a Machine Learning framework designed to emulate complex, often non-Gaussian likelihood landscapes using gradient-boosted regression trees (XGBoost). We discuss the advantages of the Machine Learning approach in terms of computational efficiency and the resolution of confidence regions, particularly in scenarios with complex correlations or "curved" degeneracies. We validate this methodology by applying it to a recent analysis on flavour anomalies in semileptonic $B$ meson decays and discussing the adaptability of this framework to other phenomenological systems, such as axion-like particles or cosmology global fits. Finally, we utilise SHAP (Shapley Additive exPlanations) values to provide a transparent analysis of feature importance, ensuring that the Machine Learning predictions remain physically interpretable and consistent with the underlying physics.

hep-ph↗

arXiv2026

Comparing Classical and Quantum Machine Learning for Regression in High Energy Physics Collision Data

The classification and regression of particle collision events constitute a persistent computational challenge in experimental high energy physics, where large volumes of simulated data must be processed with both speed and precision. This work carries out a systematic comparison of four classical machine learning architectures, support vector machines (SVM), artificial neural networks (ANN), convolutional neural networks (CNN), and long short-term memory (LSTM) networks against their quantum counterparts: quantum SVM (QSVM), quantum neural networks (QNN), quantum CNN (QCNN), and quantum LSTM (QLSTM). All models are trained on simulated proton-proton collision events with electron-positron and muon-antimuon final states from the CERN Open Data portal, using transverse-momentum components as input features and transverse-momentum magnitude as the regression target. Classical architectures, and in particular the CNN and LSTM, achieve marginally better quantitative performance under current hardware and dataset constraints. Quantum models, however, reach competitive accuracy with substantially fewer trainable parameters: the QCNN reproduces the performance of the deep classical CNN using only four qubits and a circuit of depth three, pointing to a genuine parameter-efficiency advantage on near-term quantum devices. A baseline analysis confirms that the regression problem is non-trivial for shallow polynomial fits, supporting the relevance of the architectural comparison. These results characterize the trade-offs between classical and quantum approaches under realistic, resource-constrained conditions and provide a benchmark for future studies on actual quantum hardware.

cs.LG↗

arXiv2026

Assessment of Numerical Lift Coefficient Data for a Circular Cylinder with Application to Bladeless Turbines

We assess computed lift coefficient data for flow past a circular cylinder to evaluate their suitability for practical applications. Specifically, we consider lift coefficient data for a circular cylinder over Reynolds numbers from 120 to 8000. The results are obtained from two-dimensional finite element simulations of the incompressible Navier-Stokes equations using pressure robust discretizations. We compare the computed lift coefficients with published experimental and numerical results, finding good agreement in some cases but significant disagreement in others. Because lift fluctuations are central to vortex-induced vibration concepts, these data therefore provide input for the analysis and preliminary design of bladeless turbines.

physics.flu-dyn↗

arXiv2026

Has quantum advantage been achieved?

Quantum computational advantage was claimed for the first time in 2019 and several experiments since then have reinforced and strengthened the claim. At the same time, a new generation of quantum computing devices with 100 logical qubits is being built. This raises two questions: Has quantum advantage actually been achieved? And what should our next milestones be for the upcoming 100-logical-qubit era? In this perspective, I argue that, in fact, quantum advantage has been achieved. The status today is analogous to Bell-inequality violations in the 1980s where some loopholes remain open, specifically, scalability and verifiability. I then outline three milestones for the 100-logical-qubit era aiming to close those loopholes: demonstrate fault-tolerant quantum advantage, perform efficiently verifiable advantage using random circuits with symmetries, and eventually demonstrate classically verifiable advantage with applications to certified randomness. These milestones are also natural stepping stones towards running algorithms with cryptographic applications.

quant-ph↗