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arXiv2026

Physics-informed learning for the inverse problem in resonant ultrasound spectroscopy

Inferring elastic constants from resonant ultrasound spectra is a nonlinear and typically overdetermined inverse problem based on finite spectral data. We formulate the Rayleigh-Ritz inverse problem as a constrained inverse-isospectral problem on the set of physically admissible elasticity tensors. This induces effective low-dimensional variables for the inverse map on the admissible elasticity manifold: length and elastic scales, aspect-ratio coordinates, scale-free spectral features, and stability-respecting elastic ratios. We use these variables to construct a physics-informed learning pipeline in which a regression model acts only on reduced spectral and geometric features, while scale recovery and final elastic-constant reconstruction are imposed analytically. For the full cubic benchmark, the reconstructed constants have MAE values of $20.37(35.15)$, $24.30(41.33)$, and $2.13(3.66)~\mathrm{GPa}$ for $C_{11}$, $C_{12}$, and $C_{44}$. In the fixed-geometry benchmark, the corresponding cubic MAPE values are $4.14(3.87)\%$, $8.31(8.50)\%$, and $2.44(2.86)\%$, while the isotropic values are $4.0(3.6)\%$ and $0.4(0.3)\%$ for the bulk and shear moduli. The inverse problem then becomes a constrained regression problem in variables adapted to the geometry, scaling, crystal symmetry, and thermodynamic stability of Hookean elasticity.

cond-mat.mtrl-sci↗
arXiv2026

Coordinate-Residual Physics-Driven Neural Network for Inverse Scattering Imaging

Electromagnetic inverse scattering is a nonlinear and ill-posed computational imaging problem, where accurate reconstruction is challenging due to measurement limitations, noise, and high computational costs, especially for 3-D imaging. Although physics-driven neural networks (PDNNs) reduce the dependence on labeled training data, existing accelerated PDNN frameworks often rely on preliminary reconstruction-based region selection, which may introduce instability when the selected region is inaccurate. In this paper, a coordinate-residual physics-driven neural network (CRPDNN) is proposed for 3-D electromagnetic inverse scattering. CRPDNN represents the unknown complex contrast distribution using normalized spatial coordinates and a residual convolutional network, whose parameters are optimized by enforcing consistency between the measured and model-predicted scattered fields. Unlike existing subregion-accelerated PDNN approaches, CRPDNN does not require a preliminary reconstruction, thereby avoiding dependence on its accuracy. For the reported noise-free 3-D synthetic cases, CRPDNN achieves an average relative error of 2.10\%, compared with 7.97\% for CSI and 3.99\% for $L_{2/3}$-FBE-WCIE, while providing approximately 5.5- and 12.1-fold speedups over the two baselines, respectively. Additional 2-D comparisons further demonstrate its stability and computational efficiency relative to existing PDNN frameworks. CRPDNN also maintains reliable reconstruction performance under noisy measurements, and the 3-D Fresnel experiments further indicate its potential for practical imaging applications.

physics.comp-ph↗
arXiv2026

A brief history of quantum vs classical computational advantage

In this review article we summarize all experiments claiming quantum computational advantage to date. Our review highlights challenges, loopholes, and refutations appearing in subsequent work to provide a complete picture of the current statuses of these experiments. In addition, we also discuss theoretical computational advantage in example problems such as approximate optimization and recommendation systems. Finally, we review recent experiments in quantum error correction -- the biggest frontier to reach experimental quantum advantage in Shor's algorithm.

quant-ph↗
arXiv2026

Equation Recast for Canonical Operator Learning Across Parametric PDEs

Learning solution operators across broad parameter ranges can require substantial coverage of both input functions and physical parameters, particularly for purely data-driven parametric models. In addition, the resulting models may fail silently outside the training distribution. We introduce equation recast, which reformulates parametric operator learning as the learning of a single canonical operator. Parameter-induced operator variations are derived analytically from the governing equation and absorbed into effective sources, enabling zero-shot prediction across new parameter regimes. Across multi-parameter, nonlinear, and singular PDE settings, equation recast supports extrapolation, integrates sparse heterogeneous datasets in a shared canonical representation, and uses loss of convergence as an internal warning signal for failure of the recast iteration. In high-fidelity tokamak simulations for nuclear fusion, the framework unifies electron-temperature data across four device geometries through canonical-domain mapping within one jointly trained operator. Equation recast provides a route toward reusable neural PDE solvers combining equation-guided transfer, data efficiency, and monitorable inference.

cs.LG↗
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

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

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

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

Introducing SINFONIA: Symplectic, slimplectic and Magnusian (Neural) Flows for Orbital Numerical Integration and Acceleration

Long-duration gravitational-wave modelling must resolve fast orbital motion together with slow dissipative evolution while preventing small numerical errors from accumulating into secular phase drift. Here we ask whether the finite-time evolution map itself can be learned as an explicit, differentiable, structure-preserving object and then repeatedly composed through a complete inspiral. We construct three neural-flow architectures: a symplectic and slimplectic flow on Galley's doubled phase space, [SINFONIA-J0]; a Taylor-anchored flow, [SINFONIA-J1]; and a Magnusian flow that learns the finite-time dissipative correction in the interaction picture, [SINFONIA-J2]. Applied to a 2.5PN neutron-star inspiral, all three expose the same controlling mechanism: long-time accuracy is governed not by pointwise map error alone, but by its signed projection onto a single secular channel fixed by energy--angular-momentum balance. Encoding this structure allows the learned maps to remain accurate through $10^{2}$--$10^{5}$ window compositions to coalescence at timesteps of a full orbital period and beyond, reaching chained phase errors orders of magnitude below a benchmark slimplectic integrator at lower cost. The same secular structure can also be exploited for physics inference: when the channel is left unconstrained, the accumulated phase retains enough information to recover an un-modelled dynamical-friction-like force, both parametrically and as a learned function of separation. Network-off controls isolate the contribution of learning from the analytic structure already built into each map. These results establish a proof of concept for structure-preserving learned evolution maps as tools for fast long-duration integration and physics inference in gravitational-wave source modelling.

gr-qc↗
arXiv2026

Towards Large-Scale Heterogeneous Data Organization for Scientific Foundation Models: A Nuclear Fusion Case Study

Training effective foundation models requires massive and organized datasets, yet scientific domains such as nuclear fusion present unique challenges due to largely heterogeneous and sparse data. Here we characterize the data used in developing such a model: with over 20 sensor types spanning 5 orders of magnitude in sampling rate, mixed tensor structures (point measurements, spectrograms, images), and nonstationary physics. We analyze our input complexity and discuss trade-offs between temporal context and frequency resolution. Our analysis provides a template for representing multi-modal fluctuation data at scale, with implications for both multi-modal control systems and nuclear fusion.

physics.plasm-ph↗
arXiv2026

Recovering molecules from coarse-grained beads: free-energy-conditioned generative backmapping across chemical space

Transferable coarse-grained (CG) force fields compress chemical space: by aggregating atoms into a reduced set of interaction beads, models such as MARTINI reduce the number of distinguishable compounds by roughly three orders of magnitude, making high-throughput screening of thermodynamic properties tractable across soft matter, with drug--membrane permeability as a well-developed example. The compression is lossy and, so far, one-way: a screen returns a combination of beads, with no established route back to the compounds it stands for. Recovering those compounds--compositional backmapping--is a one-to-many inverse map, distinct from the better-studied conformational problem of rebuilding atomic coordinates from a known mapping. Here we formulate compositional backmapping as conditional graph generation by introducing juniper, a discrete denoising diffusion model over molecular graphs conditioned on the octanol--water partition free energy $ΔG_{\mathrm{W} \mapsto \mathrm{O}}$, the principal driver of MARTINI bead type assignment and hence a proxy for bead identity. Trained on molecules of up to 9 heavy atoms mapped onto one or two beads, juniper generates molecules that are 93\% valid and 92\% unique for two-bead targets, and whose $ΔG_{\mathrm{W} \mapsto \mathrm{O}}$ distributions track the target $ΔG^{\mathrm{CG}}_{\mathrm{W} \mapsto \mathrm{O}}$ linearly ($r^{2} \geq 0.96$), departing only in the hydrophobic and hydrophilic tails. Although the model receives no chemical information beyond a single scalar, the functional groups shift systematically with the imposed free energy, from branched hydrocarbons at the apolar end to amides, imides, and isocyanates at the polar end. A bead combination flagged by a CG screen can therefore be turned into candidate molecules for atomistic study or synthesis.

physics.chem-ph↗