Papers
Machine learning for physics, as it is published.
New work from arXiv on CFD surrogates, neural operators and physics-informed learning, refreshed every hour. Search it, filter by topic, or start with the papers we keep coming back to.
Papers
New work from arXiv on CFD surrogates, neural operators and physics-informed learning, refreshed every hour. Search it, filter by topic, or start with the papers we keep coming back to.
7,943 papers · newest first
physics.comp-ph
We present a global-in-time spectral Duhamel-Picard method with polynomial expansions for post-exposure bake (PEB) simulation. The coupled acid-quencher reaction-diffusion equations are reformulated as nonlinear Volterra integral equations using the Duhamel principle. Full trajectories are represented by finite polynomial expansions, with temporal coefficient fields determined over the bake interval by Anderson-accelerated Picard iteration, thereby avoiding sequential time marching. In 3-D PEB simulations, we employ Chebyshev and Legendre temporal bases while evaluating the Duhamel integrals using the corresponding Gaussian quadrature rules. We demonstrate that the proposed method simulates a large domain of voxels on the order of one minute. The representation is further incorporated into a physics-informed neural operator (PINO) with a mixed-transform variant of a factorized Fourier neural operator, which is trained without precomputed solution trajectories. Together, the integral formulation and its PINO extension enable accelerated, time-marching-free prediction of concentration fields at arbitrary times within the bake interval.
stat.ML
Compartment models of infectious diseases are often linear in coefficients that are physical parameters or products or ratios of them. We exploit this with closed-form least squares and equip the estimates with distribution-free uncertainty. Physics-informed regression (PIR) fits the parameters to finite-difference derivatives of the data; we introduce physics-informed weak regression (PIWR), which integrates the model in time instead, needs no derivatives of the data, estimates the initial state jointly and is high-order accurate. To quantify uncertainty we wrap both estimators in split conformal prediction, with a calibration population generated by the physics-based model itself, giving simultaneous intervals for all parameters with a finite-sample coverage guarantee. A residual-adaptive factor, computed without ground truth, scales the intervals to each data set (PIWR-RACC). On the eleven benchmark models of disease-informed neural networks (DINNs), PIWR or PIR-FD6 is one to four orders of magnitude more accurate than the reported DINN results wherever the sampling resolves the dynamics, in about a millisecond per fit instead of minutes to hours of training, and the 90% intervals achieve 87-92% coverage in all 88 settings. On the S3I3R model of the original PIR study, PIWR lowers the reported PIR errors by about three orders of magnitude. On real data from the 1978 boarding-school influenza outbreak, a variable-projection variant gives calibrated 95% intervals that overlap those of a Bayesian analysis. On a time-varying transmission benchmark, a B-spline expansion of beta(t) keeps PIR and PIWR linear; they are more accurate than physics-informed neural networks in three of four cases and comparable in the noisiest, with simultaneous bands for beta(t). The complete conformal calibration takes less than two minutes for every benchmark.
physics.comp-ph
Bayesian inversion is widely used in engineering applications, including material characterisation, structural damage identification, and medical diagnostics. These inverse problems are typically ill-posed, because localised variations in material properties must be inferred from noisy observations, and they are computationally intensive, since they often require many evaluations of a high-fidelity forward solver. Quantum computing has recently attracted considerable interest, partly because some near-term algorithms are feasible on NISQ hardware. In particular, PQC combined with classical optimisation enable a hybrid quantum-classical surrogate model. A central obstacle to applying such circuits to inversion is that the discretised parameter and response fields are far too high-dimensional to be embedded in a near-term quantum register. In this work we propose a quantum-assisted latent surrogate model for the Bayesian inversion of inhomogeneous material properties, in which latent compression bridges these high-dimensional fields and the small registers accessible to near-term circuits. The low intrinsic dimensional structure of the spatially varying conductivity and potential fields is exploited by reducing the conductivity through PCA and the response through a convolutional autoencoder. A PQC is then trained to map the latent conductivity to the latent response, and stochastic variational inference is performed entirely in latent space. The methodology is demonstrated on one- and two-dimensional inverse problems under both informative and non-informative priors. We further evaluate the model on IonQ simulator and Rigetti Cepheus-1-108Q, and use a lightweight learned denoising stage that recovers the noiseless accuracy to within a small residual. (The abstract has been shortened to meet arXiv's 1,920-character limit. For the full Abstract, please download the full Article.)
stat.ML
This paper studies Wong–Zakai convergence and Fourier neural operator learning for stochastic Volterra integral equations (SVIEs) describing random systems with memory. A Wong–Zakai theorem establishes convergence of pathwise solutions driven by piecewise linear approximations of Brownian motion to the corresponding SVIE solution. This convergence provides a foundation for using mirror-padded Fourier neural operators to learn the solution operator mapping initial conditions and driving noise to entire solution trajectories. Numerical experiments demonstrate competitive prediction accuracy and generalization to temporal grids finer than those used for training, while assessing the influence of padding and computational cost. As a follow-up to \citet{LKP:26}, this study extends their operator-learning framework to SVIEs through separate convergence and approximation analyses tailored to convolutional memory.
cs.LG
Advection-diffusion plays an essential role in transport phenomena such as atmospheric and cloud dynamics. Improved forecasting of cloud motion, in turn, enhances solar power production forecasts and facilitates the integration of additional photovoltaic (PV) sources into the power grid. However, both classical numerical models and emerging deep learning approaches face challenges when applied to spatially irregular sensor networks such as those formed by weather stations. In this work, we adopt a graph signal processing perspective and model advection-diffusion particles as signals on a graph to capture the dynamics of these processes. We introduce a Physics-Informed Graph Neural Network (PING) for forecasting future advection-diffusion particle concentrations on irregular grids. The model incorporates a discretized advection-diffusion equation as a soft constraint in the loss function to guide learning toward physically consistent solutions. This model is on par with state of the art models on synthetic and real transport phenomena datasets, including sea surface temperature and cloud index datasets. Furthermore, the PING model is successfully coupled with models for forecasting PV power production. This hybrid approach leverages data fusion from ground-based sensors at PV stations and satellite images with cloud concentration to improve the accuracy of intra-day PV power production.
cs.LG
This chapter provides a mathematical introduction to operator surrogates, which are finite-parametric maps approximating complex (typically nonlinear) operators between infinite-dimensional (function) spaces. A typical approach to constructing operator surrogates is the encoder-approximator-decoder paradigm, whereby infinite-dimensional inputs are mapped to a finite-dimensional latent space, processed, and then mapped back to the infinite-dimensional output space. We discuss various methods for creating efficient representation systems, including stable linear frameworks like Banach frames and data-driven techniques such as Principal Component Analysis (PCA), Active Subspaces, and nonlinear autoencoders. Subsequently, we survey key surrogate architectures, contrasting spectral methods, based on polynomial chaos expansions and related technologies, with more recent neural network approaches. We further discuss architectures that do not rely on representation systems, such as Fourier Neural Operators and transformers. We elaborate on their relationship and how they relate to other neural network operator surrogates, particularly those obtained by so-called "algorithm-unrolling". Additionally, we provide an introduction to the theoretical analysis of approximation and generalization errors. We explain how underlying low-dimensional structures, provided for example by holomorphy, are essential to overcome the so-called "curse of dimensionality": this refers to the fact that the complexity of numerical algorithms tends to increase exponentially in the problem dimensionality. We present convergence rate bounds for holomorphic operators that depend on the number of trainable parameters and the regularity of the input and output data. Throughout, we prioritize intuition over detailed technical proofs and provide precise pointers to the literature for detailed arguments.
physics.flu-dyn
High-fidelity three-dimensional turbulent flow fields are essential for scientific and engineering analyses, yet obtaining them through direct numerical simulation or high-resolution measurements remains expensive. Super-resolution reconstruction from coarse-grained data therefore offers a promising alternative, but remains fundamentally challenging because fine-scale structures are intrinsically three-dimensional and dynamically coupled across scales. Existing data-driven approaches still struggle to recover multiscale volumetric structures and their coherent temporal evolution. To address these limitations, we propose a turbulence-aware framework for time-resolved three-dimensional flow reconstruction. The framework couples a multiscale neural operator, designed to recover volumetric structures, with a state space model to promote temporal consistency in the reconstructed dynamics. In addition, Navier-Stokes residuals are incorporated as soft constraints to regularize the reconstruction toward physically plausible dynamics. A mixture-of-experts mechanism is also introduced to support unsupervised adaptation to unknown coarse-graining. Across evaluations on canonical turbulent systems and atmospheric reanalysis data, the proposed framework reduces reconstruction errors relative to learning-based and classical baselines, while better preserving multiscale spatial structure and coherent temporal evolution. These results validate the effectiveness of the proposed framework in reconstructing high-fidelity three-dimensional flow fields from coarse-grained data.
cs.LG
Modern Transformers rely on many scale-control mechanisms, including normalization, residual scaling, attention temperatures, loss weighting, and adaptive updates. To explain how these mechanisms maintain scale consistency, we introduce Neural Dimensional Analysis (NDA), a unified framework based on dimensional consistency. We define neural units that specify how tensors rescale and which quantities can be added, just as physical units do in physics. Our rules match residual units, nondimensionalize attention and gate inputs, combine losses across units, and convert gradient units into parameter units. We implement NDA through dimensionless Unit Violation Indices (UVI) for diagnosing scale mismatches within Transformers, a unit-consistent multi-loss objective, and the Gauge-Canonical Transformer (GCT) with normalized coordinates and orthogonalized residual additions. In language-model experiments spanning 51M to 1B parameters, GCT remains stable during training across a broad sixteenfold learning-rate range, outperforming Pre-LN, LLaMA-style, and QK-Norm in 124M validation loss at tuned learning rates. GCT's normalized residual stream also shows improved robustness to quantization. At 1B parameters, calibrated per-tensor int8 quantization increases GCT's validation loss by only 0.009 nats, compared with up to 5.51 nats for the baselines. Vision and physics-informed neural network experiments further confirm NDA's benefits beyond language modeling. These results establish dimensional consistency as a neural network design principle.
cs.LG
Neural operator splitting composes a library of neural operators, one per physical mechanism, into zero-shot simulators of new equations. Existing approaches, however, require these mechanisms and their labels to be specified in advance. We ask whether a pretrained library can instead be adapted and grown from unlabeled trajectories in which multiple mechanisms act simultaneously. We introduce SPLICE, a framework that discovers operators without mechanism labels on mixture data. The contributions of the candidate operators to each trajectory are inferred by solving a convex optimization problem. A calibrated test then assigns each discovered operator the mechanism it implements. Failure cases are also detectable, when the library lacks the required physics or when mechanisms are insufficiently separable. Across one and two dimensional systems, the discovered operators recover mechanisms from unlabeled mixtures and compose into zero-shot simulators of unseen equations; a frozen library can also grow an operator for physics absent from pretraining, without labels and without forgetting. On Navier-Stokes, the discovered operators compose about as accurately as their supervised counterparts.
cs.LG
The penetration-resistant design of concrete structures requires the spatiotemporal evolution of the stress field within the target, whereas in design only the strength grade, the geometry and the projectile parameters are known, and the aggregate arrangement is not. Empirical formulae and scalar-output surrogates serve design screening, and mesoscale finite element models resolve the aggregate-scale response, but one solution cannot cover random aggregate samples at scale, and no framework links mesoscale heterogeneity to field-level prediction. A physics-coupled graph neural operator (PC-GNO) is proposed, which learns in function space the evolution of the mid-plane six-component stress tensor field. The training data are generated by full-scale, aggregate-resolved finite element models and comprise 359 cases at the impact velocities of 100, 135 and 165 m/s, corresponding to compressive strengths of 14, 23 and 48 MPa; the data source is verified by laboratory measurements. The coupling strength of message passing is constructed from the impedance contrast across the material interface, and the update is constrained by spectral normalization. Under the single-step primary setting, the mean accuracy of the three levels is 80.16% (91.45%, 77.80% and 71.22%), i.e. 27.81, 42.46 and 34.16 percentage points above the preceding-frame field of the same window; with 20 664 parameters it exceeds the 87.9% of the best Fourier neural operator configuration (about 812 times as many parameters) and the 71.0% of the closed-form linear regression. The output is the complete six-component tensor field rather than a fixed engineering quantity, so that strength criteria and energy indicators follow from one set of weights. For field-level response prediction in concrete penetration, this result provides a data-driven route, with conditions of applicability defined by the training and the evaluation.
physics.flu-dyn
Rarefied nonequilibrium flows are described by the Boltzmann equation, which can be solved using stochastic particle or deterministic methods. With advances in computing, data-assisted physics-informed neural networks have been widely used for flow prediction by combining governing equations with measured or computed data. Data-free PINNs do not require such training data and have been widely studied for continuum flows, but their application to rarefied flows remains limited. This study develops a data-free Fokker-Planck physics-informed neural network (FP-PINN) to describe rarefied nonequilibrium flows. The physics loss is constructed from the ellipsoidal statistical Fokker-Planck (ES-FP) equation using a velocity distribution function (VDF) closure and moment projection. The FP-PINN is evaluated for a steady one-dimensional Mach 10 normal shock. The FP-PINN results agree with the numerical ES-FP results, with errors below . Compared with the particle ES-FP results, the FP-PINN predicts a sharper shock structure with errors up to . This difference is attributed to the VDF closure and moment projection.
cs.LG
Inferring tumor-growth laws from sparse, noisy observations requires more than accurate curve fitting. We study an AI-assisted workflow involving symbolic regression, mathematical admissibility checks, coefficient refitting, and large language model (LLM) ranking. Synthetic Gompertz data allow trajectory fit, forecasting, and recovery of the governing growth law to be assessed separately. A dense noiseless control recovers the generating family, but sparse noisy sampling frequently leads to alternative forms. Among retained candidates in the tested configurations, physics-informed neural network refitting often increases growth-law error, whereas classical nonlinear least squares usually reduces it. A separate exploratory analysis of archived LLM rankings shows no consistent improvement over selection by training error and identifies errors in mathematical reasoning. Plausible saturation, accurate trajectory fits, and convincing explanations can therefore coexist with incorrect growth laws. Mathematical validity and law recovery require evaluation alongside predictive performance.
cs.LG
Accurate long-term air quality forecasting is challenging due to long-range transport, meteorological variability, and nonlinear chemical reactions underlying secondary pollutant formation. Purely data-driven models often suffer from long-horizon drift and lack physical consistency, while existing physics-informed approaches commonly follow open-loop designs that fuse neural and physical components only at the output level. We propose AeroChem, a closed-loop physics-informed state space framework for chemically reactive air quality forecasting. AeroChem adopts a two-branch co-correction design: a UDE-based process branch provides a structured but imperfect physical prior, while a Mamba-based virtual measurement branch captures long-range temporal context and produces probabilistic virtual observations. Neural Kalman Fusion couples the two branches by correcting the latent physical state at each forecasting step and feeding the posterior state back into the simulator, reducing long-horizon drift. We further introduce HanoiAir, a real-world dataset integrating pollutant concentrations, meteorology, and emission inventories. Experiments on HanoiAir and a public benchmark show that AeroChem improves long-horizon stability and sudden-change forecasting.
cs.LG
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.
cs.LG
Developing reliable predictive models for multi-physics systems often forces a compromise between computationally demanding physical simulators and data-hungry, opaque machine learning (ML) algorithms. While incorporating dimensional analysis into directed computation graphs offers a structurally sound alternative to explicitly solving partial differential equations (PDEs), such formulations typically yield underdetermined systems that act as imperfect simulators. We introduce pi-Net, a physics-informed latent variable model that resolves these imperfect simulators. The hybrid pi-Net architecture consists of an encoder that maps inputs into physically normalized latent space, which are then decoded into final predictions by a differentiable physics head. Evaluated on a real-world, data-scarce Gas Metal Arc Welding (GMAW) case study, the framework achieves an R2 of 0.864 with only 60 experimental samples. The results demonstrate that pi-Net significantly outperforms purely data-driven baselines in data-scarce regimes while providing causal, process-level explainability.
cs.LG
Guided sampling with sparse observations and PDE residuals has recently been combined with neural operator priors to solve partial differential equations in function space, their natural setting. We pair such a prior with pseudo-bootstrap sequential Monte Carlo (pBS SMC), a guided sampling framework that accommodates proposals without tractable densities, and introduce a new proposal by adapting the DPM++ algorithm to the guidance setting. Across five benchmark PDE systems this proposal attains the best error–time trade-off at every step count tested, and wrapping it in pBS gives the lowest error on most inverse-problem settings, with the largest gains when few sampling steps are used.
cs.LG
Morphogenesis is driven by the interplay of genetic regulation and tissue mechanics. In vivo video data is limited, particularly under genetic mutations and environmental perturbations, making generalization beyond the most representative conditions in the dataset challenging. However, at tissue scales, the dynamics of Drosophila can be described as a continuum flow, motivating the usage of representations learned across other physical systems as priors for developmental dynamics. We investigate finetuning Walrus, a Continuum Dynamics Foundation Model pretrained across a broad set of simulated continuous systems, on tissue velocity fields from only 12 wild-type Drosophila blastoderm videos. We evaluate autoregressive prediction both in-distribution and zero-shot under unseen temperature and genetic perturbations. Zero-shot refers to evaluation on perturbation conditions never seen during wild-type finetuning, without any additional training. In-distribution, a Fourier Neural Operator model trained from scratch achieves best performance on VRMSE. However, Walrus (CRPS) is the strongest model under the most severe distribution shift of unseen samples of mutated embryos and temperature conditions. Interestingly, predictions capture the shape of the mean surface tissue velocity trajectory and its separation between 17°C and 27°C, including the timing of the peak at Germ Band Extension onset, a biologically meaningful milestone of embryo development. Our results provide preliminary support that representations learned from different dynamical systems can transfer to experimental morphogenesis in developmental regimes, provided they admit a continuum description. More broadly, our results motivate further study of physics foundation models as a new complementary tool for the simulation of morphogenesis in low-data regimes.
cs.LG
Spatial prediction estimates unobserved values from spatially distributed observations. Although flexible predictive models are increasingly available, their practical use remains limited when interpretability is essential. In this study, we formulate a graph partitioning problem to construct a global surrogate model that approximates black-box predictions with simpler representations. Specifically, we select connected subgraphs to minimize within-cluster residuals in vertex-level predictions. Although this formulation can be viewed as a variant of spatial regionalization, it operates on model-based predictions at individual locations rather than predefined areal units. With many locations, this point-level formulation may produce artificial connections between regions, reducing interpretability. We therefore introduce a constraint that excludes such connections while retaining flexible partition boundaries. We theoretically analyze how this constraint affects the resulting partition. We also develop a computational procedure for adjusting partition boundaries. Experimental results show that the proposed method yields spatially coherent partitions with flexible boundaries.
math.NA
We propose a conservative local neural operator (CLNO) for accurate and generalizable autoregressive prediction of compressible flows. Building upon the locality and translation invariance of the local neural operator (LNO), CLNO introduces a conservative evolution framework based on local subdomains of fixed physical size, separating local mean-state evolution from fine-scale reconstruction. The flow is encoded into subdomain-integrated conservative states and fine-scale features, while a shared local network predicts interface fluxes for finite-volume updates that enforce discrete conservation. A convolutional reconstruction network recovers fine-scale structures using zero-mean basis functions, preserving the updated local means and providing information for subsequent evolution. To accommodate different physical parameters, Reynolds–Mach number conditioning modulates the encoding, flux-prediction, and reconstruction networks, enabling a single model to learn parameter-dependent dynamics and generalize to unseen parameter combinations without retraining. CLNO supports prediction across spatial resolutions, computational domain sizes, and boundary conditions. Numerical experiments demonstrate improved generalization and competitive or higher accuracy compared with LNO, including order-of-magnitude error reductions in representative cases, at approximately three to five times the inference cost on periodic benchmarks. These results demonstrate accurate, generalizable, and physically consistent flow prediction through conservative local evolution and fine-scale reconstruction.
cs.AI
Computational fluid dynamics (CFD) is computationally expensive for iterative building design. Deep learning surrogates offer faster predictions, but generalization across varying room dimensions remains challenging. This study compares two geometry-conditioned neural network surrogate models for rapid indoor airflow and temperature field prediction under varying room sizes. During the architectural design stage, this method is relevant for real-time assessment of whether conditioned supply air will effectively provide fresh and cool air throughout rooms with varying heights and lengths. The canvas-based neural network (CaNN) explicitly encodes room size by preserving different occupied regions within a fixed canvas, whereas the coordinate-based neural network (CoNN) uses normalized coordinate channels. Both employ U-Net autoencoders to separately predict airflow and temperature fields. Evaluation uses simplified rooms with varying heights and lengths as a controlled benchmark. The results show that CaNN achieves higher agreement with CFD results than CoNN, demonstrating its potential to support performance-driven building design.