computational physicists

Abstract: A score-based diffusion model is trained on the two-dimensional classical Heisenberg model, the lattice representation of the $O(3)$ nonlinear sigma model. Neural networks are trained on three different coarse-grainings of the same training set to implement a multiscale sampling scheme that modestly improves both the accuracy and computational cost of direct sampling on the finest lattice. Stein (or Schwinger-Dyson) diagnostics for the two-point correlation function are introduced to assess the quality of the learned score without relying on reverse diffusion sampling. These diagnostics are also incorporated into an additional training loss. We discuss several technical considerations relevant to implementing diffusion models on $S^2$. These include a consideration of lifting the network input to $S^3$, as in the $CP^1$ representation, and developing a boundary-layer approximation to the short-time spherical heat kernel that extends its usefulness to larger diffusion times.

Abstract: Optical and wave-based analog computing has re-emerged as a route to accelerating linear algebra, with metamaterials and photonic circuits shown to invert matrices and solve integral equations. However, it has remained unclear which problems such passive structures can represent, and at what cost, once encoding, precision, conditioning and readout are accounted for. Here, we show that every polynomially conditioned sparse linear system can be compiled into a three-dimensional dielectric -- a cavity filled with lossless, isotropic material of bounded permittivity -- whose time-harmonic response encodes its solution. For $m$ nonzero coefficients, the volume of the structure and the cost of writing it down and reading out the answer scale as $\tilde O(m^{3/2})$, coefficients require only $O(\log m)$ bits, and every field that approximately satisfies Maxwell's equations decodes to an approximate solution. We prove the construction for the continuum equations and give a computer-assisted version for the Yee discretization underlying finite-difference solvers. Read in reverse, it implies that electromagnetic simulation is, up to this overhead, as hard as general sparse linear algebra: a sufficiently fast general-purpose Maxwell solver would yield a faster sparse linear solver.

Abstract: We introduce NAGO, a noise-aware generative operator for efficient sampling from invariant measures of stochastic partial differential equations (SPDEs) in function space. Our central idea is to treat the source measure as a design variable rather than a fixed Gaussian default. We establish admissibility conditions for well-defined infinite-dimensional flows and show that the finite-band source--target covariance ratio controls the spectral stiffness of the marginal velocity field. This analysis yields an admissibility-constrained spectral-matching rule: choose a source that is sufficiently rough for well-posedness, then minimize covariance mismatch over the resolved Fourier modes. On three representative stochastic-field benchmarks, this source design improves few-step spectral accuracy and several complementary distributional and physical statistics. In a controlled Matern-field ablation, it reduces the accurate RK4 budget from about 30 steps for Gaussian functional flow matching to 3--5 steps, a $6$--$10\times$ reduction in neural ODE evaluations. These gains are strongest for stationary multiscale fields and depend on the metric, resolution, and guidance protocol.

Abstract: We develop and analyze multilevel gradient-regularized Newton methods for unconstrained convex optimization with Lipschitz-continuous Hessians. By computing Newton corrections in lower-dimensional subspaces, the proposed methods aim to reduce computational costs while preserving the global $\mathcal{O}\left(k^{-2}\right)$ convergence rate in function values of the full-space method. To establish this rate for multilevel methods, we introduce a class of row-nested restriction operators that ensures monotonicity of the reduced-gradient norms across levels. Numerical experiments with row-nested operators demonstrate convergence behavior comparable to full-space gradient-regularized Newton, while offering substantial computational savings on large-scale instances.

Abstract: The differential neural tangent kernel (DNTK) is a tool for analyzing the training dynamics of overparameterized physics informed neural networks. In this work, we investigate the symmetry of the infinite DNTK under an orthogonal group, for two layer and deep neural networks separately, based on the explicit expression of the DNTK and recursive formula, respectively. The results are for all activations with or without a bias term, and shed insight into the structure of the infinite width DNTK. Then we prove that the integral operators over the unit sphere induced by operators from the same group orbit share the spectrum, and their reproducing kernel Hilbert spaces differ only by an orthogonal transformation, and that the operator fixed DNTK exhibits zonal symmetry on the unit sphere for symmetric operators. Thus the eigenvalue decay rate of the associated integral operator can be derived for shallow networks with RePU activation and zero bias initialization.

Abstract: Coarse PDE observations omit spatial detail and intermediate states of evolving fields. We present Structured Latent Dynamics (SLD), a framework that reconstructs high-resolution trajectories from spatially and temporally downsampled simulations. SLD interpolates the input in time, adds a learned temporal correction and uses the resulting sequence to guide a hidden state on the coarse grid. Each update of the latent state combines a learned gated response with horizontal and vertical central differences and a five-point Laplacian of the state. The three spatial terms have learned channel-wise coefficients. Two Haar wavelet synthesis branches map the hidden state and refined coarse input to the high-resolution field. We evaluate SLD on two-dimensional Gray--Scott, complex Ginzburg--Landau and viscous Burgers systems, reconstructing 100 output frames from 25 input frames with eightfold refinement in each spatial direction. SLD achieves lower mean relative $L_2$ error and mean absolute error than unstructured latent dynamics and ConvLSTM baselines with comparable parameter counts, both on held-out trajectories and on later windows of trajectories used during training. SLD also reduces errors in regions with large reference gradients and across most or all of the evaluated later time intervals. A representative Gray--Scott comparison shows lower spectral error over most intermediate and high wavenumbers. Removing the fixed spatial response increased reconstruction error, supporting its contribution to the SLD architecture.

Abstract: Agentic artificial intelligence (AI) systems hold immense potential for automating complex workflows in materials discovery and design, but extending them to domain-intensive mechanistic investigations remains challenging. Here, we present GBClaw, an agentic AI framework for investigating the structure and deformation of general grain boundaries (GBs). Although general GBs constitute the vast majority of real-world interfaces in polycrystalline materials, they remain understudied because their structural complexity and interfacial mismatch complicate experimental and modeling research. GBClaw integrates large language models (LLMs) into a modular architecture comprising an orchestrator, specialized agents, domain-specific tools, simulation interfaces, and hierarchical memory. Through dynamic replanning and iterative workflow refinement, the framework effectively connects systematic simulations with targeted mechanistic analysis. Applied to 14 general asymmetric tilt GBs in nickel, GBClaw characterized interfacial defect structures and identified diverse deformation modes across these incommensurate boundaries. Comparing boundary sliding with and without secondary GB misfit dislocations revealed substantial differences in shear strength, underscoring the critical role of defect hierarchies in sliding resistance. Furthermore, researcher-guided follow-up calculations traced an anomalously high shear resistance to metastable boundary structures. This work demonstrates that combining agentic AI with domain expertise bridges high-throughput computational screening with deep physical understanding of complex material interfaces.

Abstract: Branching Walk-on-Spheres (WoS) solves semilinear PDEs without meshes, but its computational cost grows sharply near critical branching rates. We introduce Walk in Envelopes (WiE), which uses certified solution bounds to transform branching diffusion rather than prune existing trees. The transformation suppresses reproduction, introduces controlled termination, and preserves unbiasedness with an envelope-dependent variance bound. We realize the transformed process through exact rejection sampling using standard screened WoS kernels, supported by certified spline envelopes and adaptive sampling, and further prove that suitable harmonic envelopes yield bounded expected reproduction counts even as conventional BBM diverges.

Abstract: Kolmogorov-Arnold Networks (KANs) replace fixed scalar weights by learnable univariate maps, yet most spectral KANs still rely on Chebyshev polynomials that live on a bounded interval and therefore require a saturating squashing of the pre-activation. We introduce the Fractional Hermite Kolmogorov-Arnold Network (FHKAN), a neural architecture that equips KANs with an adaptive, trainable fractional-order generalized Hermite basis. With a nonnegative shape parameter, the underlying generalized Hermite functions are orthonormal on the entire real line and uniformly bounded under a Gaussian envelope, so they act directly on unbounded pre-activations without any saturating map. We derive closed-form derivatives of the generalized, fractional, and scaled basis away from the origin and determine its order of differentiability at the origin, where the fractional power map creates a singular point. On synthetic regression, FHKAN attains the lowest test error at every network depth among nine fixed activations and the spline-based KAN. On image classification, image denoising, and sentiment analysis, the best-performing fractional Hermite block yields the highest accuracy or reconstruction quality. On physics-informed problems, FHKAN reaches mean absolute errors of order 10^-6 to 10^-5 on the Lane-Emden equation, residuals of order 10^-4 on the Burgers equation, and absolute errors below 10^-4 on a fractional delay differential equation.

Abstract: Exactly symplectic neural networks are built almost exclusively from shear maps and gain expressivity only through depth. We ask what else a single explicit symplectic layer can be. Observing that every layer in use is the exact flow of a Hamiltonian that is a function of commuting integrals, we obtain three families of layers: a learned-type layer, in which every conjugate pair is rotated, squeezed or sheared by a state-dependent amount and the type is found by training; moving-plane shears, residual symplectic maps outside the known ridge-function class; and fiber-preserving layers, which combine an unconstrained point transformation with a fiber translation at the cost of one linear solve. We characterize residual symplectic layers $x \mapsto x + J\nabla H(x)$: in one degree of freedom they are exactly the shears along a line, while from two degrees of freedom on a strictly larger class exists. Conjugating a learned-type layer by a symplectic network yields an exact one-parameter group with an exactly conserved learned Hamiltonian. In experiments on sixteen systems with one to forty degrees of freedom, against SympNets, HénonNets and learned-plane shear networks, layers built on nonlinear integrals are far more accurate when the Hamiltonian contains functions of those integrals. On nonlinear Schrödinger lattices with six to forty sites, twist layers alternating with linear symplectic maps are over a hundred times more accurate than every shear-based network, and with an on-site potential of learned form three to four orders of magnitude more accurate. On chains of Tao oscillators with the step size as an input, stretch layers are 45 to 70 times more accurate than learned-plane shears and recover the Hamiltonian to 1%. On generic non-separable systems, fiber layers improve on learned-plane shears by at most a factor of two, and widening the networks does not help any architecture.

Abstract: We present a transformer-based variational autoregressive network for sampling lattice systems with continuous degrees of freedom and apply it to the two-dimensional XY model near the Berezinskii-Kosterlitz-Thouless transition. The architecture is combined with physics-informed ingredients: locality-informed attention and approximate probabilities. The resulting sampler significantly outperforms existing neural samplers. We train the model on lattices up to $96\times96$, verify with a mode-dropping estimator that no parts of the configuration space are missed, and reproduce the energy, magnetization and helicity modulus obtained with the traditional Markov Chain Monte Carlo algorithm.

Abstract: Displacement maps encode fine geometric detail in compact textures and simplify surface authoring, but using them typically requires pre-tessellating surfaces into dense triangle meshes, incurring a heavy memory cost. Recent tessellation-free methods enable direct ray tracing. However, broader geometric queries such as surface sampling, specular manifold search, and closest-point queries remain less explored. Supporting these operations requires surface enclosures, area estimates, and normal bounds, which scalar height intervals alone do not fully provide. We present a first-order texture-space hierarchy that unlocks these queries directly without pre-tessellation. Each node stores a local affine height plane and a conservative residual bound, retaining spatial height variation that scalar minimum--maximum bounds discard. The plane and residual provide surface enclosures for intersection and distance searches, while the plane's height and slopes supply area estimates for sampling. Additional slope bounds support specular light-path search. Building on this representation, we develop query-specific traversal, pruning, and sampling algorithms, and demonstrate them in caustics rendering, sampling displaced emitters, and surface partial differential equation (PDE) solvers. We demonstrate memory savings over pre-tessellation and performance improvements over query-specific baselines, while retaining efficient ray tracing.

Abstract: In this work we provide numerical evidence that topological freezing in $\mathrm{SU}(3)$ Yang-Mills theory can be mitigated with a flow-based approach, as tested at lattice spacings as fine as 0.03~fm. We do so by analyzing the scaling of the costs of a computational strategy based on the combination of open boundary conditions and Stochastic Normalizing Flows. We show that the integrated autocorrelation time of the squared topological charge and the statistical uncertainty on the topological susceptibility remain under control throughout the explored parameter range with currently available computational resources. This marks an important step toward the use of even more efficient flow-based architectures for ergodic sampling of topology in state-of-the-art lattice gauge theory calculations.

Abstract: Non-Abelian anyons, strange particles forming the basis of fault-tolerant topological quantum computing, are predicted to emerge in fractional quantum Hall states at even-denominator filling factors. Identifying which topological order is realized has proven to be a challenging problem that requires an accurate, non-perturbative treatment of realistic Landau level mixing, which has so far been missing from theoretical studies. Here we present the first complete solution of non-Abelian quantum Hall problem that includes all electrons and all Landau levels, for spin-polarized electrons at filling factor $ν= 3/2$. We develop a momentum-resolved neural-network variational wave function, optimized solely on the microscopic Hamiltonian, which gives direct access to the topologically degenerate ground states. Without any physics input about the expected outcome, it discovers a degenerate ground-state manifold whose entanglement reveals anyons with quantum dimension $\sqrt{2}$, the hallmark of Ising-type non-Abelian order. By directly computing the overlap with trial wave functions, we further show that Landau level mixing favors the anti-Pfaffian over other candidate states. Our results demonstrate the power of neural-network wave functions in finding and characterizing non-Abelian anyons from first principles, in regimes of strong Landau level mixing, relevant to many recent experiments.

Abstract: Sampling equilibrium field configurations remains a major computational bottleneck in lattice field theory, motivating the development of generative samplers that can produce independent configurations. Diffusion models are promising for this purpose, but their standard denoising score matching objective requires samples from the target distribution, seemingly reintroducing the original sampling problem. Here, we show that diffusion models can instead be trained from their own generated samples using the target score identity, provided access to the unnormalized probability density. Importance-weighted formulations of this identity yield a consistent target throughout training, while unweighted variants define a self-consistent fixed-point training scheme. We benchmark the different approaches in two-dimensional \(φ^4\) theory and identify effective choices that enable efficient training and sampling across the symmetric, critical, and broken phases. Ultimately, our data-free training approach achieves comparable performance to training on HMC reference data.

Abstract: Physics-informed generative models augment a data-fitting objective with residual penalties that encourage physical constraints to hold in generated samples. However, improving constraint satisfaction need not improve fidelity to the data distribution. We study this conflict in residual-regularized diffusion models and identify two possible consequences. First, the same prediction error can incur different residual costs near different feasible states, preferring states with lower residual sensitivity (avoidance). Second, this preference can extend to feasible states outside the data support, where the residual also vanishes (leakage). Motivated by this analysis, we propose a data-anchored penalty that weights prediction errors by the residual Jacobian at the clean training sample and normalizes the resulting magnitude. This removes the incentive to relocate to less sensitive states without changing the model architecture or sampling procedure. Experiments on a controlled synthetic system, three PDE systems, and molecular transition-state generation with flow matching demonstrate the benefits of anchoring. Code is available at https://github.com/TanjaBien/anchored_diffusion.

Abstract: Lagrangian Neural Networks (LNNs) learn mechanical systems from trajectory data by parameterizing a scalar Lagrangian and deriving the dynamics through the Euler-Lagrange equations, biasing the model toward motion that respects the variational structure of mechanics. The interactions studied so far have been pairwise-additive, leaving open whether LNNs can recover an irreducible many-body interaction from motion alone. We address this using the Axilrod-Teller triple-dipole interaction, the leading three-body dispersion term, whose dependence on the collective geometry of three particles cannot be represented by any sum of pairwise terms. We prescribe the kinetic energy exactly and learn only the potential, as a function of interparticle distances and angles. Combined with a signal-aware sampling strategy that concentrates training data where the three-body signal is strongest while preserving broad coverage of configuration space, this recovers the interaction from accelerations alone. The learned potential reproduces the radial scaling, angular dependence, and characteristic sign reversal of the Axilrod-Teller interaction, and generates stable trajectories. Embedding it within a pairwise Lennard-Jones potential lets us examine its observability: the three-body term is recovered once its dynamical signature exceeds the residual modeling error, which it does cleanly at amplified coupling but not at the coupling of a real noble gas, bracketing the transition between the two. Finally, symbolic regression on the trained potential, with no assumed functional form, returns the Axilrod-Teller expression with angular numerator, radial law, and coupling constant intact. An LNN with domain-specific structure can thus recover an irreducible three-body interaction from trajectories as a closed-form law, pointing toward learning interaction laws whose structure is not known a priori.

Abstract: Neural operators that learn physical laws from data should generalize beyond their training distribution and expose the learned law in closed form. The Kolmogorov-Arnold neural operator achieves both for position-dependent dynamics by learning a dense pseudo-differential symbol over all positions and frequencies, at a cost that grows with the square of the resolution and with closed forms that must be read out by hand. This dense symbol is unnecessary: a finite-order variable-coefficient differential operator has a symbol whose separation rank is bounded by the number of its coefficient functions, independently of the resolution, and the symbols that this network learns on its own benchmarks have rank two. We introduce the Kolmogorov-Arnold flow (KAFlow), which learns the generator of a physical operator as a low-rank symbol built from univariate Kolmogorov-Arnold functions, fixes the gauge of these functions so that every term has a unique place, integrates the dynamics with exact exponential integrators, and distills its closed form automatically. On the synthetic benchmarks of the Kolmogorov-Arnold neural operator, KAFlow lowers the out-of-distribution loss by 3.4 to 11 times and recovers every coefficient to within 10^-4 without symbolic templates, reaching the precision floor of the data. On long-horizon quantum dynamics, it lowers the state infidelity by up to 6 orders of magnitude, and by 30 times when trained only on position and momentum measurements. KAFlow also learns a variable-order fractional operator 15 times more accurately than existing operator networks and discovers nonlocal, fractional and non-polynomial dispersion relations on which sparse regression fails.

Abstract: Machine learning (ML) in high-energy nuclear physics (HENP) is entering a new stage in which physical knowledge is incorporated more directly into data analysis, simulation, and physics inference. This mini-review focuses on developments that have matured in the past several years. Whereas earlier applications emphasized event classification, pattern recognition, and surrogate models for selected observables, recent work has moved toward physics-integrated workflows: calibrated Bayesian extraction of QCD matter properties, dense-matter equation-of-state inference from heavy-ion and neutron-star data, generative event modeling, neural unfolding of weak physical signals, differentiable inverse solvers, gauge-equivariant and diffusion-based lattice-field samplers, and neural reconstruction of model functions in holographic QCD. We survey recent applications of ML in heavy-ion collisions, neutron-star physics, lattice QFT, and holographic or continuum QCD. The emphasis is not on ML architectures alone, but on how they enter concrete physics workflows, how physical constraints such as symmetries, conservation laws, causality, thermodynamic stability, and topology are imposed, and how uncertainty quantification and validation determine whether an AI-assisted result can support a reliable physics conclusion.

Abstract: Estimating the symbolic or analytical form of probability density functions (PDFs) from observed samples is a fundamental challenge in statistical and computational modelling. This process is critical for deriving interpretable and generalizable relationships characterizing the underlying phenomenon. Traditionally, this estimation depends strongly on domain expertise and prior field-specific knowledge, with experts selecting appropriate functional forms or parametric families based on empirical evidence and theoretical understanding. The coefficients of these forms are then typically determined through parameter estimation. In this paper, we develop a framework for estimating symbolic expressions of unnormalized distributions from observed samples using domain-specific prior knowledge, such as the range of interactions and a predefined set of primitive functions. We integrate deep generative models with symbolic regression (SR), incorporating inductive biases, such as factorizing large distributions, to keep the problem tractable. The deep generative models we examine include likelihood-based models, viz., flow models, and score-based models. Experiments show the effectiveness of the proposed framework for estimating density functions for multivariate toy distributions as well as lattices from computational physics, namely, XY model and $φ^4$ theory. When applied to the renormalization problem in $φ^4$ theory, the proposed framework estimates compact symbolic approximations of the hamiltonian function at different scales directly from samples, yielding expressions that may be challenging to derive using traditional perturbative or analytic approaches in nonperturbative settings.

Abstract: We propose a neural algorithm for sampling from distributions specified by unnormalized Boltzmann densities. Our approach is based on the Jordan--Kinderlehrer--Otto scheme for the Kullback--Leibler divergence in the Wasserstein--Fisher--Rao geometry (WFR JKO scheme). Our contributions are twofold. First, we prove that, for any fixed step size, the exact WFR JKO iterates converge exponentially fast to the target as the number of iterations tends to infinity. Notably, this result requires no structural assumptions on the target, such as log-concavity or a logarithmic Sobolev inequality. Second, we develop a neural implementation of the WFR JKO scheme that parametrizes its transport and reaction components using reweighted normalizing flows. Numerical experiments on challenging multimodal targets demonstrate the promising performance of the proposed method.

Abstract: In the Wilson formulation of lattice gauge theory, the fundamental degrees of freedom are group-valued link variables, while the action is a sum over the trace of the plaquettes, the smallest Wilson loops. For generative sampling methods such as normalizing flows, this poses a challenge: the distribution of an individual plaquette is easy to model, but mapping sampled plaquettes to the links is the obstruction. We explore a statistical way around this in two dimensions for the $\mathrm{SU}(N)$ gauge theory with the Wilson plaquette action. The action can be written in terms of holonomy variables, which determine the links once a consistency condition at the four corners of an extended lattice is satisfied. Using a boundary condition that only affects the holonomies, we trade this consistency condition for a conditional sampling problem, which reduces to sampling $X,Y\in\mathrm{SU}(N)$ given the group commutator $Z=XYX^\dagger Y^\dagger$, where $Z\in\mathrm{SU}(N)$ depends on the four corners. Plaquettes are sampled independently, and the resulting configurations carry weights due to the additional conditional sampling. We obtain the density of $Z$, which determines these weights, in closed form for $\mathrm{SU}(2)$ and $\mathrm{SU}(3)$. A normalizing flow models the single-plaquette distribution for $\mathrm{SU}(2)$ and $\mathrm{SU}(3)$; for the group-commutator problem we use a closed-form sampler for $\mathrm{SU}(2)$ and a trained normalizing flow for $\mathrm{SU}(3)$. In our tests on $2\times2$ and $32\times32$ lattices at two couplings each, per-plaquette acceptance rates exceed $99\%$ and the effective sample size of the final weights is moderate, typically above one half.

Abstract: Simulation-based inference (SBI) has become a powerful approach to Bayesian inference in complex scientific models whose likelihoods are difficult or impossible to evaluate. Amortized SBI learns reusable inference models from simulated data, enabling rapid posterior inference for new observations, and modern generative models have made these models increasingly expressive. However, this reuse is limited to the prior distribution chosen during training, whereas scientific analyses often need revised priors as knowledge accumulates or alternative assumptions are tested. We introduce Spectra, a test-time adaptation method for diffusion-based SBI. Spectra uses an exact score-transport identity to obtain the adapted score from a frozen diffusion model in closed form for structured prior changes, without additional simulation or training. Across six SBI benchmarks, Spectra achieves accurate adaptation under strong prior shifts at low online sampling cost. This enables pretrained SBI models to incorporate updated prior information at test time.

Abstract: We develop a mesh-free neural JKO scheme for advection-reaction-diffusion equations with a gradient-flow structure in the Hellinger-Kantorovich (HK) geometry of unbalanced optimal transport. Each update is parametrized by a spatial map and a mass-changing factor, allowing spatial redistribution and local mass creation or loss to be treated jointly within a single variational step. Their cone action bounds the squared HK distance from above, yielding a sufficient condition for discrete energy dissipation through comparison with the identity pair. Minimizing the pair objective over all admissible pairs recovers the exact JKO minimum when the source and a minimizer have positive densities. We establish existence and mass bounds for JKO minimizers and, under additional assumptions, obtain positivity and regularity together with a discrete Euler-Lagrange equation and a metric-dissipation identity. The self-consistent chemical potential is then nonincreasing along an optimal map. There exist parametric pairs whose endpoint densities and objective values converge to those of an exact JKO minimizer, provided a regular-pair approximation hypothesis holds. Finally, we show that a primal-dual gap controls objective suboptimality and, for Boltzmann entropy, the $L^1$ density error, assuming exact-step regularity, positive-semidefinite interactions, and global dual feasibility. Numerical experiments examine pointwise agreement with the PDE, energy dissipation, and the roles of transport, reaction, and fully implicit interactions.

Abstract: The Sachdev-Ye-Kitaev model is a strongly interacting fermionic system that has been well-studied in condensed matter and high energy physics. It is highly quantum: Gaussian states are far from the thermal state (Hastings and O'Donnell, STOC'22) and representing the thermal state requires large polynomial-size quantum circuits (Anschuetz et al., QIP'25). Very recently, it was nonetheless proven that classical algorithms can estimate local thermal expectations at sufficiently high temperature in quasipolynomial time (Zlokapa, FOCS'26). We show that classical algorithms can in fact estimate local observables at all constant temperatures in polynomial time. Our techniques also extend straightforwardly to classical systems: we resolve an open question about computing thermal expectations of a classical spin glass up to its phase transition (Bencs et al., STOC'26). Our proof develops a fully rigorous quantum cavity method. Due to the success of the classical cavity method in optimization, sampling, inference and learning, we expect the quantum cavity method to find further applications of independent interest. As an example, we give a quantum algorithm that learns SYK Hamiltonians from the Gibbs state at any constant temperature with polynomial time and sample complexity.

Abstract: Physics-informed neural network (PINN) training minimizes a weighted combination of partial differential equation (PDE), boundary-condition, and initial-condition losses. Because adaptive methods modify these weights during training, their weighted total losses are not always directly comparable. We compare fixed-weight PINN, gradient-normalized PINN (GNPINN), and a rule-based adaptive controller (AgenticPINN) under matched settings on a heat-equation benchmark and a simplified Czochralski-oriented thermal-fluid problem. In the crystal-growth MLP experiment, adaptive control reduced the PDE residual from the order of $10^{-5}$ to $10^{-6}$, while the boundary-condition loss increased from the order of $10^{-5}$ to $10^{-2}$. On the heat-equation benchmark, GNPINN achieved the lowest relative $L_2$ field error (0.054), whereas AgenticPINN obtained the smallest PDE residual but a relative $L_2$ error of 1.368. Gaussian-process surrogates were additionally evaluated using case-wise holdout tests on corrected Czochralski CFD parameter sweeps. The temperature-field error for the temperature sweep was approximately 6%, whereas the axial-velocity error for the crystal-rotation sweep was approximately 42%. These findings show that adaptive control can improve equation satisfaction while weakening other physical constraints. PINN training should therefore be evaluated using separate PDE, boundary-condition, and solution-error metrics rather than weighted total loss alone.

Abstract: Many latent neural operators represent input and output fields in a stationary latent chart. In particular, common latent routing mechanisms use fixed or shared assignment weights for feature projection and reconstruction, limiting their ability to model transport-dominated systems where coherent structures move relative to fixed coordinate frames. We propose Advectra, a transport-aware latent operator that introduces a regularized kinematic coordinate map to decouple source and target coordinate systems. This yields an approximately co-moving latent reference frame and enables asymmetric feature aggregation and reconstruction. Combined with a geometry-aware ordering mechanism for state-space models, Advectra captures advective dynamics while maintaining stable global interactions. Advectra achieves the best performance among evaluated geometry-constrained and form-free baselines on advection-dominated benchmarks, including passive scalar transport in Navier--Stokes flows and Rayleigh--Taylor instability, while demonstrating strong generalization on real-world engineering tasks. These results highlight the benefit of explicit moving-frame structure in neural operators for non-stationary physics.

Abstract: Operator eigenvalue problems appear throughout science. Classical methods usually discretize the operator into a matrix and then solve the resulting matrix eigenvalue problem. This works well in low dimensions, but fine grids quickly become expensive in both memory and computation as the dimension grows. Neural network based solvers avoid storing these large grids, but recent state of the art neural methods can require hundreds of thousands of training steps and may struggle to find the desired eigenvalues. We show that the two approaches can help each other. A coarse finite difference method (FDM) calculation acts as a cheap numerical model of the operator spectrum. We use the approximate eigenvalues as fixed shifts during the training of the neural solver, as they only need to locate the relevant part of the spectrum. We also introduce Stabilized Inverse Power Method Neural Network (SIPMNN), a more stable training procedure for higher-dimensional problems. Across five test problems at $d=10$, the combined approach is more accurate overall than the tested fully neural alternatives while using eight to ten times fewer iterations.

Abstract: Neural operators offer an efficient alternative to classical PDE solvers, but most learn a monolithic map per equation family and discretization. Real systems are compositional: transport, diffusion, wave, and reaction processes can act simultaneously. Existing mixture-of-experts operators typically use sparse top-$K$ routing, although concurrent physics is naturally a blend rather than a discrete choice. We propose COSMOS (Cooperative Operator Specialists with Mechanism-level Operator Soft-routing), a soft mechanism-mixture neural operator. Four process-biased specialists remain active at every step and are continuously mixed by a learned gate, with their features fused by a small network. Specialists share a coarse latent grid, while a zero-initialized full-resolution residual restores detail lost through the bottleneck. We also introduce an operator-splitting compositional benchmark with known mixture weights $w^\star$ per trajectory. Against family-tuned FNO under 20-step rollouts, an initial 3-seed evaluation suggested gains on diffusion--reaction, parity on Navier--Stokes, and weaker shallow-water performance. An 11-seed audit showed that the diffusion--reaction gain was unstable, motivating caution in small-seed rollout comparisons and precluding a reliable accuracy-win claim on these families. Ablations show that uniform routing or removing the specialist mixture substantially degrades stable-regime rollouts. On the labeled benchmark, dense soft routing yields $2.2\times$ lower error than hard top-1 routing at identical fusion; using generator weights $w^\star$ at inference further lowers rollout error to $0.034$, diagnosing limitations of the learned gate. However, routing labels do not align with the specialists' intended mechanisms: COSMOS supports compositional accuracy, not mechanism identity.

Abstract: We introduce Grand Canonical Generators (GCG), a generative framework that extends Boltzmann generators to the grand canonical ensemble. We present two designs. The first conditions a variable-size generative model on the chemical potential, sampling particle number and configuration jointly. The second factorizes the grand canonical distribution into a particle-number distribution and the corresponding canonical Boltzmann density. This factorized formulation can use any existing Boltzmann generator for the canonical component, encodes the known linear chemical-potential dependence analytically, and yields a tractable likelihood that supports self-normalized importance sampling (SNIS). Empirically, GCG accurately reproduces grand canonical observables on a Lennard--Jones fluid and methane adsorption in a zeolite, demonstrating generalization across chemical potentials and correction via SNIS and grand canonical Monte Carlo.

Abstract: Extracting the pion electromagnetic form factor $F_π(s)$ through phenomenological curve-fitting models introduces model dependence, unphysical artefacts, and kinematic inconsistencies. We introduce a Physics-Informed Neural Network (PINN) embedded in a conformal $z$-plane that constructs $F_π(s)$ directly from first principles across spacelike and timelike domains: charge normalisation and Schwarz reflection are enforced by construction, while Cauchy-Riemann analyticity, dispersion relations, Watson's theorem, and perturbative QCD asymptotics enter through the loss functional. Thus, the fundamental S-matrix principles dictate the form factor's behaviour while data act as constraints. Mapping the cut complex plane onto the unit disk bounds the Hessian norm and prevents Neural Tangent Kernel spectral starvation, two known failure modes of deep-learning optimisation. Besides $e^+e^-$ scattering data, we also incorporate $τ$-decay data through a switch that isolates the pure isovector form factor natively, bypassing model-dependent isospin-breaking pre-corrections. The network organically yields an interior zero-free form factor, while the framework tests experimental tensions around the $ρ(770)$ peak against analyticity and dispersion constraints. We obtain model-independent estimates of the pion charge radius, $\langle r_π^2 \rangle = 0.435 \pm 0.008_{\text{stat}} \pm 0.007_{\text{cali}}$ fm$^2$, the second-sheet pole parameters, $m_ρ^{\text{pole}} = 761.72\pm 1.04$ MeV and $Γ_ρ^{\text{pole}} = 135.99 \pm 1.20$ MeV, and the two-pion contribution to the muon anomalous magnetic moment, $a_μ^{ππ} = (506.48 \pm 2.02_{\text{stat}} \pm 1.70_{\text{cali}}) \times 10^{-10}$.

Abstract: Brešar and Mijatović \cite{bresar2025} show that Ornstein--Uhlenbeck diffusion is hard to beat in forward convergence under assumptions that exclude superlinear drift. We instead test superlinear Langevin diffusions for score-based image generation, computing their conditional scores numerically from a Fokker--Planck equation. In our experiments, the superlinear models beat the Ornstein--Uhlenbeck baseline on empirical Wasserstein distance across nearly the entire tested grid and show less variation across diffusion horizons. The ``hard to beat'' verdict of \cite{bresar2025} thus fails to be universal.

Abstract: Out-of-distribution (OOD) generalization is a central challenge in scientific machine learning. We study regression problems in which the test distribution differs from the training distribution and ask: under what assumptions on the target function or operator is stable extrapolation possible, and how far beyond the training domain can one extrapolate? Existing theory controls the test error through additive penalties measuring the discrepancy between the training and test distributions. Such guarantees show robustness to small distribution shifts, but can very pessimistic in comparison to OOD performance observed empirically. We identify classes of holomorphic functions and operators for which the OOD generalization error converges at algebraic rates even in the presence of large distribution shifts. This phenomenon stems from the increasing smoothness of higher-index coordinates, leading to what we term a `blessing of high dimensionality'. For learning with either polynomials, deep neural networks or deep neural operators, we derive explicit rates for arbitrary test measures supported on suitable domains and quantify how the admissible domain depends on the underlying regularity of the function or operator. Our extrapolation guarantees are independent of the test distribution, depending only on its support. We also present a series of numerical experiments across a range of functions and operators that support the main theoretical findings.

Abstract: Accurate prediction of three-dimensional (3D) microstructure evolution remains computationally demanding because high-fidelity phase-field simulations require repeated numerical integration over large volumetric domains and long temporal horizons. This study develops an efficient and scalable physics-guided fully convolutional spatiotemporal framework for direct multi-frame prediction of complete 3D microstructure sequences. The model combines shared 3D spatial encoding and decoding with a factorized latent translator that integrates temporal, local 3D spatial, and channel interactions. A discrete Cahn--Hilliard (CH) residual is incorporated during training to regularize the learned evolution toward the governing dynamics without altering the inference pathway. The framework is evaluated on high-resolution 3D spinodal-decomposition trajectories under nominal, long-horizon, and reduced-temporal-context forecasting. Under full temporal context, the model accurately reproduces volumetric evolution, with average 3D structural similarity remaining above 0.97 over the nominal prediction horizon. Physics guidance becomes increasingly beneficial as temporal information is reduced, improving predictive robustness and preservation of interface-level morphology. The framework also achieves more than a 30-fold wall-clock speedup relative to the reference spectral phase-field solver, while physics guidance introduces no additional inference cost. These results establish direct multi-frame, physics-guided fully convolutional learning as a high-throughput surrogate strategy for dense 3D phase-field dynamics and repeated microstructure forecasting.

Abstract: We introduce Solver Agent, an AI framework based on large language models for calculations and proofs in mathematics and theoretical physics. The solution process is tracked through a persistent ledger that records assumptions, derivations, and computations. A central agent delegates tasks to specialized sub-agents, while independent agents verify both intermediate steps and the final result. This setup improves the traceability, reproducibility, and verification of computer-assisted calculations. Applying Solver Agent, we study global F-theory uplifts of Type IIB orientifolds and their S-fold generalizations. We establish sufficient conditions for Weierstrass models over projective threefolds with terminal $\mathbb{Z}_k$ quotient singularities ($k\in\{2,3,4,6\}$) to give $\mathbb{Q}$-factorial projective elliptically fibered Calabi-Yau fourfolds with isolated Gorenstein terminal quotient singularities. These geometries realize O3-planes and S-folds, where local D3-brane probes of the latter yield four-dimensional $\mathcal{N}=3$ superconformal field theories. Using stringy invariants, we derive fixed-point contributions to Hodge data and Euler characteristics, and show that these Euler corrections determine the localized D3-brane charges required for tadpole cancellation. We illustrate these results using toric hypersurface constructions, where a single three-dimensional polytope determines both the Type IIB Calabi-Yau threefold and the F-theory base; here, the orientifold double cover naturally forms a bisection of an alternative genus-one-fibered uplift with discrete $\mathbb{Z}_2$ gauge symmetry. Finally, we provide methods for toric computations and four-form flux analysis in four-dimensional $\mathcal{N}=1$ compactifications with non-abelian gauge sectors.

Abstract: Estimating conditional statistics and learning representations of a population of conditional distributions are central problems in many data-driven applications, including uncertainty quantification and dynamical systems analysis. Conditional mean operators (CMOs), a class of linear operators between function spaces, resolve these objectives by providing access to a broad class of conditional statistics. However, existing methods typically estimate each CMO independently or constrain it to prespecified function spaces, thereby preventing the exploitation of shared structure across related distributions. In this work, we posit that related CMOs share finite-dimensional input and output function spaces, and are specialized for each task with a linear operator mapping these spaces. Based on this hypothesis, we introduce MTL-CMO, a multi-task framework that jointly learns shared function spaces and task-specific operators across multiple datasets. We further introduce T-CMO, a transfer learning method that reuses the shared spaces to estimate, in closed form, the operator of a new conditional distribution. We establish statistical guarantees quantifying the benefits of jointly learning the shared function spaces. Our experiments demonstrate that learning shared function spaces improves uncertainty quantification across a broad range of conditional distributions and, when applied to Langevin and plasma dynamics, yields compact representations of complex dynamics that retain physically meaningful information and enable parameter identification.

Abstract: For systems with steep gradients, sharp interfaces, or severe spatio-temporal coupling, Physics-informed neural networks (PINNs) suffer from spectral bias, geometric inflexibility, and boundary constraint conflicts, which undermine accuracy and convergence. To overcome these issues, we propose a geometry-adaptive and constraint-enhanced PINN (GAC-PINN). The framework comprises four components: a gradient-driven adaptive grid mapping (AGM) for diffeomorphic point concentration with Jacobian regularization, an adaptive bandwidth hard-constraint ansatz with spatially-varying boundary transition widths, a Gaussian Fourier feature mapping as a spectral preconditioner to further enhance high-wavenumber representation, and an operator-aware router that automatically selects the appropriate hard-constraint construction based on whether the governing PDE contains temporal derivatives. An AGM callback mechanism and a three-stage training strategy ensure stable coordination. Benchmarks including the viscous Burgers equation, a sharp-peaked 2D Poisson problem, and the Allen-Cahn phase-transition equation show that GAC-PINN attains relative (L^2) errors of ((1.747\pm 0.450)\times 10^{-4}), ((2.868\pm 0.947)\times 10^{-5}), and ((1.756 \pm 0.712)\times 10^{-3}), respectively, consistently outperforming the baselines. Ablation studies further reveal that AGM alone yields a substantially lower error than residual-based adaptive refinement (RAR), while RAR becomes beneficial only when combined with FFM, demonstrating a context-dependent module interaction. Convergence analysis verifies rapid error reduction and saturation with increasing resolution, establishing a practical adaptive framework for high-fidelity simulation of problems with localized sharp features in applied mechanics and computational physics.

Abstract: Physical trajectories contain more than snapshots of a system: they also reveal how its states evolve under governing conditions. However, representation learning for parametric partial differential equations (PDEs) has largely relied on reconstruction-based objectives that emphasize recovering observed physical fields. In this paper, we investigate predictive representation pretraining as an alternative to reconstruction-based learning. We find that predictive representations preserve rich physical information, yet this advantage alone does not ensure accurate field evolution. Based on these observations, we introduce PDE-JEPA for parametric PDE dynamics. Specifically, we first train an encoder using a masked-latent prediction to capture the underlying regularities of PDE dynamics. To explicitly adapt the pretrained representation toward a more dynamics-aligned state space, we then introduce a geometry projector that aligns latent trajectory geometry with the evolution geometry of physical fields. Finally, building on this geometry-aligned latent space, we further develop a physics-structured latent predictor that decomposes the dynamics into parameter-independent evolution and parameter-dependent response components. Extensive experiments on nine widely used PDE benchmarks demonstrate that our framework outperforms existing state-of-the-art methods by an average of 33.4\% in-distribution, while achieving an average improvement of 51.4\% when extrapolating to unseen governing parameters. The project page is available \href{https://tanpig-x.github.io/PDE-JEPA/}{here}.

Abstract: Neural PDE surrogates increasingly incorporate structural priors, yet it is often unclear whether their gains arise from physics-specific information or simply from regularization and training choices. We evaluate several such priors under a common protocol against a matched from-scratch neural operator baseline. Our central result is that a known-equation residual consistently outperforms the best generic regularizer at equal tuning budget. At fixed capacity this benefit appears across linear and nonlinear PDEs, but a capacity sweep reveals a sharp distinction: the advantage persists and grows for Burgers, KdV, and Allen-Cahn, while collapsing toward or below parity for linear heat and advection-diffusion. Thus, the durable value of the residual is specific to nonlinear operators. We further falsify a pre-registered hypothesis that the benefit is activated only by data sparsity: the residual remains advantageous even under full supervision. Its usefulness does, however, have a clear boundary. Under grid under-resolution, nonlinear coarse fields no longer satisfy the naive governing-equation residual, and enforcing it becomes actively harmful. In contrast, cross-family pretraining and in-context conditioning fail to outperform the strong from-scratch baseline in the regime studied. Together, these results identify when known physics provides non-redundant information to neural PDE models, when it does not, and when enforcing it introduces bias.

Abstract: Transformers have emerged as powerful architectures for learning solution operators of physical systems. Empirically the prediction error has been observed to decrease when the data size and model size increase, suggesting neural scaling behavior. Yet a theoretical understanding of such scaling laws for transformer-based operator learning remains limited. In this work, we develop a theoretical framework for characterizing the approximation and generalization errors of transformer-based operator learning. Our analysis builds on a local-to-global approximation principle that is naturally aligned with the softmax attention mechanism and yields discretization-invariant output functions. On approximation theory, we derive a universal approximation error of transformer-based operator learning for Hölder-regular operators. On generalization theory, we establish a power scaling law between the prediction error and the training data size. The rate of convergence represented by the scaling exponent explicitly reflects the dimensions of the input and output domains, the regularity of the underlying functions and operators, and crucially, the intrinsic dimension of the input function class. By exploiting this intrinsic low-dimensional structure, our analysis yields a power-law generalization rate for operator learning, in contrast to the logarithmic-type power-law rates appearing in existing analyses of operator learning with feedforward neural networks. Numerical experiments validate the predicted power-law scaling and confirm that the convergence rate varies systematically with the intrinsic dimension of the input function class.

Abstract: Deterministic neural networks and neural operators provide point predictions with no intrinsic measure of reliability. Yet, predictive uncertainty may stem from irreducible outcome variability, finite data, or limitations of the chosen model class. Monte Carlo dropout offers a computationally convenient way to construct a predictive distribution through stochastic feature masking, without training multiple independent networks or explicitly inferring a posterior over model parameters. However, its perturbation law is largely prescribed a priori and typically factorised across latent coordinates. We introduce Optimal Transport Dropout (OTD), which instead learns the predictive mapping and the law of its latent perturbations jointly. Starting from a simple independent reference distribution, OTD transports latent perturbations through a learnable flow and propagates them through the predictive neural network, thereby inducing a structured predictive law. Training uses the strictly proper Energy Score, while a kinetic-action term geometrically regularises the transport. Synthetic benchmarks show that OTD captures multimodal predictive distributions, generates meaningful dispersion when the model is misspecified, and exhibits contracting dispersion as more training data or greater model capacity are provided. For a field-valued partial differential equation surrogate, predictive dispersion strongly aligns with the spatial pattern of prediction errors. On this task, compared with Monte Carlo dropout, OTD yields more accurate predictions and better-calibrated, substantially narrower intervals. On real-world regression benchmarks, it further shows competitive accuracy and better probabilistic predictions compared to established baselines. OTD therefore offers a way to learn structured predictive uncertainty without explicit posterior inference or ensembles of independently trained predictors.

Abstract: Efficiently learning and sampling from high dimensional, multimodal unnormalized distributions without target samples remains a challenging problem. Although normalizing flows can generate samples efficiently, training based on the reverse KL divergence using only the unnormalized target density may suffer from mode collapse. We introduce SIMANF, a sample free framework that integrates simulated annealing with normalizing flows. SIMANF progressively transforms the target distribution from a smooth initial form to the original target distribution and trains the flow sequentially across these stages. By transferring the learned representation between stages, the method promotes mode coverage while progressively capturing finer features of the target distribution. Following annealing, a final refinement stage combines the reverse KL divergence with an importance weighted forward KL objective using samples generated by the flow. SIMANF requires no target samples during training and uses only the unnormalized density. We demonstrate its effectiveness on Many-Well distributions and high dimensional Scalar Phi4 lattice field theory distribution.

Abstract: Physics-Informed Neural Networks (PINNs) build neural representations of time-dependent PDE solutions, naturally incorporating physics knowledge and observational data, which makes them well suited to both forward and inverse PDE problems. PINNs, however, are known to suffer from spectral bias and lack of causality. Neuro-Spectral Architectures (NeuSA), a recently proposed alternative to PINNs, mitigate both issues, but their numerical integration becomes unstable for stiff differential equations arising in many relevant physical problems. This study proposes Neuro-Spectral Exponential Time Differencing Architectures (NEXT), which combines the spectral representation of the PDE solution in NeuSA with high-order exponential integrators. Within this approach, the linear stiff part of the vector field induced by the PDE is integrated exactly through matrix exponentials, while the possibly nonlinear remainder is modeled by a neural network. The effectiveness of NEXT is verified through benchmark experiments on a set of stiff PDEs, in which NEXT is stable and accurate while NeuSA diverges numerically. It is also shown that NEXT can be applied to inverse problems, where the model has to learn unknown parameters or boundary conditions from sparse data. All code used in this work is publicly available at: https://github.com/marcioh2m/next.git .

Abstract: We give a polynomial-time algorithm to sample from the Gibbs measure of the Sherrington-Kirkpatrick (SK) model with $o_n(1)$ error in total-variation distance (TVD) at any inverse-temperature $β< 1$. The algorithm combines algorithmic stochastic localization (ASL) with rejection sampling over path-space via Jarzynski's equality (JE). The analysis extends the authors' prior $β< 1/2$ result [arXiv:2605.03718] by replacing all global regularity requirements in the stochastic differential equation (SDE) error analysis with local regularity around likely trajectories. The relaxed regularity is established using Celentano's proof of the local strong convexity of the TAP free energy [arXiv:2208.09550]. The analysis utilizes the cavity interpolation theory and free probability toolkit developed in the authors' previous result, where the former applies nearly verbatim and the latter applies supplemented with Lipschitz and $C^2$ extensions of various functions. The ASL and JE analysis arises from using the TAP free energy as an efficiently computable proxy for the actual free energy of the stochastically localized Gibbs measure [$ §$ 3, arXiv:2605.03718]. We give a list of \vocab{desiderata} encapsulating the approximation and regularity properties required of the TAP free energy, relaxing those of [$ §$ 2.5, arXiv:2605.03718] to only require local regularity. These generic desiderata are potentially applicable in other settings where a free energy surrogate exists, giving algorithmic sampling guarantees while bypassing the usual functional inequalities based approach.

Abstract: The Brinkman penalisation method embeds boundary-value problems on complex domains into a simple computational box by modeling the solid region as a strongly dissipative medium, avoiding body-fitted mesh generation. We show that multi-symplectic Hamiltonian PDEs regularised by Brinkman-type penalisation retain a multi-conformal symplectic structure under a compatibility condition linking the symplectic matrix and the penalisation projection. This yields an exact local conservation law, under which the multi-symplectic two-form is conserved in the fluid region and decays exponentially inside the solid. The linear wave equation with Brinkman friction and Maxwell's equations with artificial Ohmic conductivity satisfy this condition, with explicit modified Hamiltonian densities. Building on this, we propose (i) structure-preserving numerical integrators via Strang splitting that satisfy a discrete conformal conservation law, and (ii) conformal symplectic neural operators that interleave exact dissipative flows with learnable multi-symplectic evolution operators, allowing geometry-dependent operator learning. Numerical experiments on wave and electromagnetic scattering demonstrate that our methods reproduce correct local energy budgets and avoid unphysical energy drift, providing a principled framework for physics-consistent scientific machine learning on complex domains.

Abstract: Learning surrogates for time-dependent partial differential equations often requires a new simulation corpus when the governing operator changes. We introduce RD-JEPA, a joint-embedding predictive architecture for self-supervised pretraining on reaction-diffusion trajectories. A single model is pretrained on five parameterized systems and then adapted to three held-out systems whose reaction operators and trajectories are excluded from pretraining. Using one, five, or ten complete trajectories from a held-out system, RD-JEPA achieves lower mean relative discrete $\ell^2$ field error and mean absolute spatial first-difference error than five supervised surrogate baselines, an independently trained control that removes the trajectory-dependent predictive latent pathway, and an architecture-matched model trained from scratch. Within the evaluated equations, output resolution, forecast horizons, and choices of adaptation trajectories, the results indicate that prediction of future-state representations can support data-efficient adaptation across related reaction-diffusion systems.

Abstract: Physical modeling and inverse design require computation that can continue from reusable state. We introduce SHRAV, an architecture-independent computational framework organized around State, Hypothesis, Reason, Action, and Verify. Its central mechanism is a state-continuation core with declared reuse boundaries and explicit roles for learned evolution and numerical quantities. Forward configurations evolve predictive state and read out physical responses; inverse-design configurations additionally generate target-directed modifications and consume evaluator feedback. Electromagnetic world-model studies are mapped to forward configurations, with selected readout and reuse diagnostics reported here. Computational lithography demonstrates an inverse-design configuration: four fixed-weight design updates improve thresholded aerial-image intersection-over-union from 0.5313 to 0.8153 under independent scalar-pupil replay, with maximum absolute prediction-replay difference approximately 0.000824 between predictor estimates and independent replay.

Abstract: Conventional score-based diffusion models learn scores without representing normalized densities, whereas tractable normalized models support both sampling and direct likelihood evaluation. A recent tensor-network approach provides such a representation but is largely restricted to low-dimensional lattices. Here we introduce a discrete diffusion model that parameterizes normalized probability distributions using variational autoregressive networks. Explicit Markov jump operators govern the forward noising and reverse denoising dynamics, extending discrete diffusion models with normalized distributions to spin systems on higher-dimensional lattices. We apply this framework to the two- and three-dimensional Ising models across ordered, critical, and disordered regimes, accurately computing thermodynamic quantities including free energy, energy, and magnetization. We further integrate the framework with Monte Carlo sampling, using adaptive diffusion steps to maintain high acceptance rates even at low temperatures while enhancing sample diversity. These results establish a neural-network framework for the discrete diffusion model with normalized probability distributions.

Abstract: 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.

Abstract: FORM is a domain-specific symbolic manipulation language widely used in particle physics for processing the very large algebraic expressions arising from multi-loop Feynman diagram calculations. Despite its central role in precision theoretical physics, no artificial-intelligence tooling exists, to our knowledge, for assisting physicists in writing FORM code. We show that contemporary large language models (LLMs), including frontier models with hundreds of billions of parameters, achieve a zero-percent execution pass rate on our instruction-following and tutorial-style FORM tasks without documentation in a single attempt, establishing FORM as a genuine zero-shot language for LLMs at the time of writing. We then present a verification-driven data generation pipeline that uses the FORM binary itself as an execution oracle to produce and validate a corpus of 4,633 training examples spanning deterministic computations, open-ended programs, tutorial code, and knowledge question-answer pairs. Fine-tuning a compact open-weights model (Qwen3-8B) with quantized low-rank adaptation (QLoRA) yields a specialist that, evaluated on four complementary benchmarks (840 tasks, single attempt each), decisively outperforms frontier models with up to 756B parameters in execution rate and in strict, FORM-verified output matching on the larger benchmarks, and remains statistically indistinguishable from them on the smaller, harder ones. General reasoning and coding capabilities are preserved within 2.6 percentage points.

Abstract: In physics-informed machine learning, a target function $u^*$ is learned from noisy value observations $y_i=u^*(x_i)+ \varepsilon_i$, together with differential information, given either by noisy observations $d_j=(Du^*)(z_j)+ξ_j$ or by a known physical constraint $Du^*=v$. We consider the setting where $D$ is a linear differential operator and analyze a physics-informed kernel estimator $\hat u$ combining $n$ value observations and $m$ differential observations. In this context, we ask how much can differential information improve predictions, and how does this improvement depend quantitatively on $n$, $m$, and $D$. We prove finite-sample bounds, supported by numerical simulations, revealing a two-regime structure for the prediction error. When $m$ is limited, the rate depends jointly on $n$ and $m$; when $m$ exceeds a problem-dependent threshold, the rate saturates and matches the oracle rate obtained when the perfect constraint $D \hat u = Du^*$ is imposed. Examples are discussed for Sobolev spaces which are reproducing kernel Hilbert spaces and include partial Laplacian constraints on the torus and gradient observations on bounded domains. These examples illustrate the range of possible learning rate improvements --- from the standard nonparametric $n^{-1/4}$ to the parametric rate $n^{-1/2}$. Finally, we derive physically consistent rates in a stronger norm that jointly controls the errors in $\hat u$ and $D\hat u$.

Abstract: Some of the sharpest challenges in sampling from the energy functions of physical systems arise at phase transitions, where the density of states changes abruptly and many sampling algorithms stall. Nested sampling is a particle method that traverses the density of states under a hard energy constraint and is known to be robust to such transitions, but its application in high dimension is limited by the difficulty of sampling under that constraint. In this work we introduce Quenched Ensemble Sampling, which generalises the hard constraint to a family of repulsive potentials at the energy boundary. This preserves the quenched path of monotonically decreasing energy while making the constrained target amenable to scalable gradient-based kernels. We demonstrate on synthetic models of phase transitions that our method estimates the marginal likelihood and draws posterior samples across a first-order transition where popular alternatives such as tempering fail. We apply the procedure to marginal likelihood estimation in Bayesian neural networks, enabling model comparison between network architectures. Finally, in a high-dimensional continuous lattice field theory, we show that this method traverses a first-order transition and estimates the partition function.

Abstract: Operator learning is formulated on function spaces, but training data are typically available only through finite-dimensional representations. In encoder--decoder architectures, a matrix-valued kernel on the encoded space induces an operator-valued kernel on the original function spaces, and the corresponding reproducing kernel Hilbert spaces are isometrically isomorphic. As the input and output resolutions increase, the induced kernels converge to a limiting kernel, in the sense of operator-norm convergence of their associated integral operators, allowing regularity assumptions to be stated independently of the encoding resolution. For regularized stochastic gradient descent, we establish upper bounds for decreasing and fixed step sizes, separating the encoding and regularization terms from optimization terms of order \(t^{-θ}\) and \(T^{-θ'}\), respectively, for any \(θ,θ'\in(0,1)\). We further prove lower bounds showing that these encoding-induced terms are generally unavoidable. The analysis is further extended to encoder--decoder neural networks through the limiting neural tangent kernel (NTK), yielding error bounds with an additional finite-width term and polynomial parameter and sample complexity guarantees when the encoding errors decay algebraically. The framework covers matrix-valued kernels constructed from radial and dot product kernels, NTKs arising from wide encoder--decoder neural networks, and encoder--decoder pairs based on Fourier, Legendre polynomial, wavelet, PCA, or pointwise sampling representations.

Abstract: We introduce an amortized neural sampler that combines operator learning with flow methods for sampling. It maps SDE coefficient functions to pushforwards from a reference measure to the invariant measures, enabling efficient sampling across families of stochastic differential equations. Our framework shifts traditional sampling cost to an initial training phase, after which new SDE instances require only one encoder pass and a few ODE solver steps, independent of mixing time. To handle problems in high dimensions, we use Lagrangian trajectory sensors for the coefficient functions and cross attention in the architecture. We also theoretically establish the expressivity and resolution invariance of our framework. Experiments on 1D and 2D SDE families show competitive accuracy with substantial speedups over MCMC in regimes with slow mixing, transfer across sensor counts, and demonstration results on a 64D interacting particle SDE where traditional grid approaches are infeasible.

Abstract: We identify a diagonal saturation principle in modal inverse problems: when truncation noise is isotropic, the Bayes-optimal Tikhonov shape is a closed-form power law Gamma_k proportional to lambda_k^|s| set by the prior alone, independent of the domain. Berry's random-wave conjecture decorrelates the truncation noise across modes, and Weyl's eigenvalue counting law supplies enough modes for the conclusion to survive empirical Berry violations. Together they predict an approximately flat loss landscape across the per-mode family, leaving narrow scope for a diagonal regularizer to robustly beat the closed form. On FEM-simulated acoustic rooms, the closed form is near-optimal relative to per-room oracle tuning across observation windows, and three diagonal architectures trained on the same data match its reconstruction error within 1 pp despite learning qualitatively different spectra. The framework extends to heat diffusion via a known exponential Green's function correction with no new free parameters. Saturation is restricted to the diagonal family: Learned Iterative Ridge crosses the boundary by exploiting cross-mode coupling, locating where learning starts to help.