Large Language Models (LLMs) have emerged as powerful tools for tackling a wide range of problems, including those in scientific computing, particularly in solving partial differential equations (PDEs). However, different models exhibit distinct strengths and preferences, resulting in varying levels of performance. In this paper, we compare the capabilities of the most advanced LLMs--ChatGPT and DeepSeek--along with their reasoning-optimized versions in addressing computational challenges. Specifically, we evaluate their proficiency in solving traditional numerical problems in scientific computing as well as leveraging scientific machine learning techniques for PDE-based problems. We designed all our experiments so that a non-trivial decision is required, e.g. defining the proper space of input functions for neural operator learning. Our findings reveal that the latest model, ChatGPT o3-mini-high, usually delivers the most accurate results while also responding significantly faster than its reasoning counterpart, DeepSeek R1. This enhanced speed and accuracy make ChatGPT o3-mini-high a more practical and efficient choice for diverse computational tasks at this juncture.
The relationship between scale transformations and dynamics established by renormalization group techniques is a cornerstone of modern physical theories, from fluid mechanics to elementary particle physics. Integrating renormalization group methods into neural operators for many-body complex systems could provide a foundational inductive bias for learning their effective dynamics, while also uncovering multiscale organization. We introduce a scalable AI framework, ROMA (Renormalized Operators with Multiscale Attention), for learning multiscale evolution operators of many-body complex systems. In particular, we develop a renormalization procedure based on neural analogs of the geometric and laplacian renormalization groups, which can be co-learned with neural operators. An attention mechanism is used to model multiscale interactions by connecting geometric representations of local subgraphs and dynamical operators. We apply this framework in challenging conditions: large systems of more than 1M nodes, long-range interactions, and noisy input-output data for two contrasting examples: Kuramoto oscillators and Burgers-like social dynamics. We demonstrate that the ROMA framework improves scalability and positive transfer between forecasting and effective dynamics tasks compared to state-of-the-art operator learning techniques, while also giving insight into multiscale interactions. Additionally, we investigate power law scaling in the number of model parameters, and demonstrate a departure from typical power law exponents in the presence of hierarchical and multiscale interactions.
Operator learning for time-dependent partial differential equations (PDEs) has seen rapid progress in recent years, enabling efficient approximation of complex spatiotemporal dynamics. However, most existing methods rely on fixed time step sizes during rollout, which limits their ability to adapt to varying temporal complexity and often leads to error accumulation. To address this gap, we propose the Time-Adaptive Transformer with Neural Taylor Expansion (TANTE), a novel operator-learning framework that produces continuous-time predictions with adaptive step sizes. TANTE predicts future states by performing a Taylor expansion at the current state, where neural networks learn both the higher-order temporal derivatives and the local radius of convergence. This allows the model to dynamically adjust its rollout based on the local behavior of the solution, thereby reducing cumulative error and improving computational efficiency. We demonstrate the effectiveness of TANTE across a wide range of PDE benchmarks, achieving superior accuracy and adaptability compared to fixed-step baselines, delivering accuracy gains of 10-50 % and speed-ups of 30-80 % at inference.
Neural operators have shown great potential in surrogate modeling. However, training a well-performing neural operator typically requires a substantial amount of data, which can pose a major challenge in complex applications. In such scenarios, detailed physical knowledge can be unavailable or difficult to obtain, and collecting extensive data is often prohibitively expensive. To mitigate this challenge, we propose the Pseudo Physics-Informed Neural Operator (PPI-NO) framework. PPI-NO constructs a surrogate physics system for the target system using partial differential equations (PDEs) derived from simple, rudimentary physics principles, such as basic differential operators. This surrogate system is coupled with a neural operator model, using an alternating update and learning process to iteratively enhance the model's predictive power. While the physics derived via PPI-NO may not mirror the ground-truth underlying physical laws -- hence the term ``pseudo physics'' -- this approach significantly improves the accuracy of standard operator learning models in data-scarce scenarios, which is evidenced by extensive evaluations across five benchmark tasks and a fatigue modeling application.
Neural Operators that directly learn mappings between function spaces, such as Deep Operator Networks (DONs) and Fourier Neural Operators (FNOs), have received considerable attention. Despite the universal approximation guarantees for DONs and FNOs, there is currently no optimization convergence guarantee for learning such networks using gradient descent (GD). In this paper, we address this open problem by presenting a unified framework for optimization based on GD and applying it to establish convergence guarantees for both DONs and FNOs. In particular, we show that the losses associated with both of these neural operators satisfy two conditions -- restricted strong convexity (RSC) and smoothness -- that guarantee a decrease on their loss values due to GD. Remarkably, these two conditions are satisfied for each neural operator due to different reasons associated with the architectural differences of the respective models. One takeaway that emerges from the theory is that wider networks should lead to better optimization convergence for both DONs and FNOs. We present empirical results on canonical operator learning problems to support our theoretical results.
Learning the solution operators of PDEs on arbitrary domains is challenging due to the diversity of possible domain shapes, in addition to the often intricate underlying physics. We propose an end-to-end graph neural network (GNN) based neural operator to learn PDE solution operators from data on point clouds in arbitrary domains. Our multi-scale model maps data between input/output point clouds by passing it through a downsampled regional mesh. Many novel elements are also incorporated to ensure resolution invariance and temporal continuity. Our model, termed RIGNO, is tested on a challenging suite of benchmarks, composed of various time-dependent and steady PDEs defined on a diverse set of domains. We demonstrate that RIGNO is significantly more accurate than neural operator baselines and robustly generalizes to unseen spatial resolutions and time instances.
Physical simulations are essential tools across critical fields such as mechanical and aerospace engineering, chemistry, meteorology, etc. While neural operators, particularly the Fourier Neural Operator (FNO), have shown promise in predicting simulation results with impressive performance and efficiency, they face limitations when handling real-world scenarios involving coupled multi-physics outputs. Current neural operator methods either overlook the correlations between multiple physical processes or employ simplistic architectures that inadequately capture these relationships. To overcome these challenges, we introduce a novel coupled multi-physics neural operator learning (COMPOL) framework that extends the capabilities of Fourier operator layers to model interactions among multiple physical processes. Our approach implements feature aggregation through recurrent and attention mechanisms, enabling comprehensive modeling of coupled interactions. Our method's core is an innovative system for aggregating latent features from multi-physics processes. These aggregated features serve as enriched information sources for neural operator layers, allowing our framework to capture complex physical relationships accurately. We evaluated our coupled multi-physics neural operator across diverse physical simulation tasks, including biological systems, fluid mechanics, and multiphase flow in porous media. Our proposed model demonstrates a two to three-fold improvement in predictive performance compared to existing approaches.
We study operator learning in the context of linear propagator models for optimal order execution problems with transient price impact \`a la Bouchaud et al. (2004) and Gatheral (2010). Transient price impact persists and decays over time according to some propagator kernel. Specifically, we propose to use In-Context Operator Networks (ICON), a novel transformer-based neural network architecture introduced by Yang et al. (2023), which facilitates data-driven learning of operators by merging offline pre-training with an online few-shot prompting inference. First, we train ICON to learn the operator from various propagator models that maps the trading rate to the induced transient price impact. The inference step is then based on in-context prediction, where ICON is presented only with a few examples. We illustrate that ICON is capable of accurately inferring the underlying price impact model from the data prompts, even with propagator kernels not seen in the training data. In a second step, we employ the pre-trained ICON model provided with context as a surrogate operator in solving an optimal order execution problem via a neural network control policy, and demonstrate that the exact optimal execution strategies from Abi Jaber and Neuman (2022) for the models generating the context are correctly retrieved. Our introduced methodology is very general, offering a new approach to solving optimal stochastic control problems with unknown state dynamics, inferred data-efficiently from a limited number of examples by leveraging the few-shot and transfer learning capabilities of transformer networks.
Mesh generation plays a crucial role in scientific computing. Traditional mesh generation methods, such as TFI and PDE-based methods, often struggle to achieve a balance between efficiency and mesh quality. To address this challenge, physics-informed intelligent learning methods have recently emerged, significantly improving generation efficiency while maintaining high mesh quality. However, physics-informed methods fail to generalize when applied to previously unseen geometries, as even small changes in the boundary shape necessitate burdensome retraining to adapt to new geometric variations. In this paper, we introduce MeshONet, the first generalizable intelligent learning method for structured mesh generation. The method transforms the mesh generation task into an operator learning problem with multiple input and solution functions. To effectively overcome the multivariable mapping restriction of operator learning methods, we propose a dual-branch, shared-trunk architecture to approximate the mapping between function spaces based on input-output pairs. Experimental results show that MeshONet achieves a speedup of up to four orders of magnitude in generation efficiency over traditional methods. It also enables generalization to different geometries without retraining, greatly enhancing the practicality of intelligent methods.
Machine learning methods have shown great success in various scientific areas, including fluid mechanics. However, reconstruction problems, where full velocity fields must be recovered from partial observations, remain challenging. In this paper, we propose a novel operator learning framework for solving reconstruction problems by using the Energy Transformer (ET), an architecture inspired by associative memory models. We formulate reconstruction as a mapping from incomplete observed data to full reconstructed fields. The method is validated on three fluid mechanics examples using diverse types of data: (1) unsteady 2D vortex street in flow past a cylinder using simulation data; (2) high-speed under-expanded impinging supersonic jets impingement using Schlieren imaging; and (3) 3D turbulent jet flow using particle tracking. The results demonstrate the ability of ET to accurately reconstruct complex flow fields from highly incomplete data (90\% missing), even for noisy experimental measurements, with fast training and inference on a single GPU. This work provides a promising new direction for tackling reconstruction problems in fluid mechanics and other areas in mechanics, geophysics, weather prediction, and beyond.
Deep Operator Networks (DeepONets) are among the most prominent frameworks for operator learning, grounded in the universal approximation theorem for operators. However, training DeepONets typically requires significant computational resources. To address this limitation, we propose ELM-DeepONets, an Extreme Learning Machine (ELM) framework for DeepONets that leverages the backpropagation-free nature of ELM. By reformulating DeepONet training as a least-squares problem for newly introduced parameters, the ELM-DeepONet approach significantly reduces training complexity. Validation on benchmark problems, including nonlinear ODEs and PDEs, demonstrates that the proposed method not only achieves superior accuracy but also drastically reduces computational costs. This work offers a scalable and efficient alternative for operator learning in scientific computing.
Deep operator network (DeepONet) has shown great promise as a surrogate model for systems governed by partial differential equations (PDEs), learning mappings between infinite-dimensional function spaces with high accuracy. However, achieving low generalization errors often requires highly overparameterized networks, posing significant challenges for large-scale, complex systems. To address these challenges, latent DeepONet was proposed, introducing a two-step approach: first, a reduced-order model is used to learn a low-dimensional latent space, followed by operator learning on this latent space. While effective, this method is inherently data-driven, relying on large datasets and making it difficult to incorporate governing physics into the framework. Additionally, the decoupled nature of these steps prevents end-to-end optimization and the ability to handle data scarcity. This work introduces PI-Latent-NO, a physics-informed latent operator learning framework that overcomes these limitations. Our architecture employs two coupled DeepONets in an end-to-end training scheme: the first, termed Latent-DeepONet, identifies and learns the low-dimensional latent space, while the second, Reconstruction-DeepONet, maps the latent representations back to the original physical space. By integrating governing physics directly into the training process, our approach requires significantly fewer data samples while achieving high accuracy. Furthermore, the framework is computationally and memory efficient, exhibiting nearly constant scaling behavior on a single GPU and demonstrating the potential for further efficiency gains with distributed training. We validate the proposed method on high-dimensional parametric PDEs, demonstrating its effectiveness as a proof of concept and its potential scalability for large-scale systems.
Operator learning is a recent development in the simulation of Partial Differential Equations (PDEs) by means of neural networks. The idea behind this approach is to learn the behavior of an operator, such that the resulting neural network is an (approximate) mapping in infinite-dimensional spaces that is capable of (approximately) simulating the solution operator governed by the PDE. In our work, we study some general approximation capabilities for linear differential operators by approximating the corresponding symbol in the Fourier domain. Analogous to the structure of the class of H\"ormander-Symbols, we consider the approximation with respect to a topology that is induced by a sequence of semi-norms. In that sense, we measure the approximation error in terms of a Fr\'echet metric, and our main result identifies sufficient conditions for achieving a predefined approximation error. Secondly, we then focus on a natural extension of our main theorem, in which we manage to reduce the assumptions on the sequence of semi-norms. Based on existing approximation results for the exponential spectral Barron space, we then present a concrete example of symbols that can be approximated well.
Greedy algorithms, particularly the orthogonal greedy algorithm (OGA), have proven effective in training shallow neural networks for fitting functions and solving partial differential equations (PDEs). In this paper, we extend the application of OGA to the tasks of linear operator learning, which is equivalent to learning the kernel function through integral transforms. Firstly, a novel greedy algorithm is developed for kernel estimation rate in a new semi-inner product, which can be utilized to approximate the Green's function of linear PDEs from data. Secondly, we introduce the OGA for point-wise kernel estimation to further improve the approximation rate, achieving orders of accuracy improvement across various tasks and baseline models. In addition, we provide a theoretical analysis on the kernel estimation problem and the optimal approximation rates for both algorithms, establishing their efficacy and potential for future applications in PDEs and operator learning tasks.
Nonlinear structural analyses in engineering often require extensive finite element simulations, limiting their applicability in design optimization, uncertainty quantification, and real-time control. Conventional deep learning surrogates, such as convolutional neural networks (CNNs), physics-informed neural networks (PINNs), and fourier neural operators (FNOs), face challenges with complex non-parametric three-dimensional (3D) geometries, directionally varying loads, and high-fidelity predictions on unstructured meshes. This work presents Point-DeepONet, an operator-learning-based surrogate that integrates PointNet into the DeepONet framework. By directly processing non-parametric point clouds and incorporating signed distance functions (SDF) for geometric context, Point-DeepONet accurately predicts three-dimensional displacement and von Mises stress fields without mesh parameterization or retraining. Trained using only about 5,000 nodes (2.5% of the original 200,000-node mesh), Point-DeepONet can still predict the entire mesh at high fidelity, achieving a coefficient of determination reaching 0.987 for displacement and 0.923 for von Mises stress under a horizontal load case. Compared to nonlinear finite element analyses that require about 19.32 minutes per case, Point-DeepONet provides predictions in mere seconds-approximately 400 times faster-while maintaining excellent scalability and accuracy with increasing dataset sizes. These findings highlight the potential of Point-DeepONet to enable rapid, high-fidelity structural analyses, ultimately supporting more effective design exploration and informed decision-making in complex engineering workflows.
Inspired by the Kolmogorov-Arnold representation theorem and Kurkova's principle of using approximate representations, we propose the Kurkova-Kolmogorov-Arnold Network (KKAN), a new two-block architecture that combines robust multi-layer perceptron (MLP) based inner functions with flexible linear combinations of basis functions as outer functions. We first prove that KKAN is a universal approximator, and then we demonstrate its versatility across scientific machine-learning applications, including function regression, physics-informed machine learning (PIML), and operator-learning frameworks. The benchmark results show that KKANs outperform MLPs and the original Kolmogorov-Arnold Networks (KANs) in function approximation and operator learning tasks and achieve performance comparable to fully optimized MLPs for PIML. To better understand the behavior of the new representation models, we analyze their geometric complexity and learning dynamics using information bottleneck theory, identifying three universal learning stages, fitting, transition, and diffusion, across all types of architectures. We find a strong correlation between geometric complexity and signal-to-noise ratio (SNR), with optimal generalization achieved during the diffusion stage. Additionally, we propose self-scaled residual-based attention weights to maintain high SNR dynamically, ensuring uniform convergence and prolonged learning.
Numerous studies have focused on learning and understanding the dynamics of physical systems from video data, such as spatial intelligence. Artificial intelligence requires quantitative assessments of the uncertainty of the model to ensure reliability. However, there is still a relative lack of systematic assessment of the uncertainties, particularly the uncertainties of the physical data. Our motivation is to introduce conformal prediction into the uncertainty assessment of dynamical systems, providing a method supported by theoretical guarantees. This paper uses the conformal prediction method to assess uncertainties with benchmark operator learning methods. We have also compared the Monte Carlo Dropout and Ensemble methods in the partial differential equations dataset, effectively evaluating uncertainty through straight roll-outs, making it ideal for time-series tasks.
We present NeuralOperator, an open-source Python library for operator learning. Neural operators generalize neural networks to maps between function spaces instead of finite-dimensional Euclidean spaces. They can be trained and inferenced on input and output functions given at various discretizations, satisfying a discretization convergence properties. Built on top of PyTorch, NeuralOperator provides all the tools for training and deploying neural operator models, as well as developing new ones, in a high-quality, tested, open-source package. It combines cutting-edge models and customizability with a gentle learning curve and simple user interface for newcomers.
In this paper, we address the problem of robust stabilization for linear hyperbolic Partial Differential Equations (PDEs) with Markov-jumping parameter uncertainty. We consider a 2 x 2 heterogeneous hyperbolic PDE and propose a control law using operator learning and the backstepping method. Specifically, the backstepping kernels used to construct the control law are approximated with neural operators (NO) in order to improve computational efficiency. The key challenge lies in deriving the stability conditions with respect to the Markov-jumping parameter uncertainty and NO approximation errors. The mean-square exponential stability of the stochastic system is achieved through Lyapunov analysis, indicating that the system can be stabilized if the random parameters are sufficiently close to the nominal parameters on average, and NO approximation errors are small enough. The theoretical results are applied to freeway traffic control under stochastic upstream demands and then validated through numerical simulations.
Initial boundary value problems arise commonly in applications with engineering and natural systems governed by nonlinear partial differential equations (PDEs). Operator learning is an emerging field for solving these equations by using a neural network to learn a map between infinite dimensional input and output function spaces. These neural operators are trained using a combination of data (observations or simulations) and PDE-residuals (physics-loss). A major drawback of existing neural approaches is the requirement to retrain with new initial/boundary conditions, and the necessity for a large amount of simulation data for training. We develop a physics-informed transformer neural operator (named PINTO) that efficiently generalizes to unseen initial and boundary conditions, trained in a simulation-free setting using only physics loss. The main innovation lies in our new iterative kernel integral operator units, implemented using cross-attention, to transform the PDE solution's domain points into an initial/boundary condition-aware representation vector, enabling efficient learning of the solution function for new scenarios. The PINTO architecture is applied to simulate the solutions of important equations used in engineering applications: advection, Burgers, and steady and unsteady Navier-Stokes equations (three flow scenarios). For these five test cases, we show that the relative errors during testing under challenging conditions of unseen initial/boundary conditions are only one-fifth to one-third of other leading physics informed operator learning methods. Moreover, our PINTO model is able to accurately solve the advection and Burgers equations at time steps that are not included in the training collocation points. The code is available at https://github.com/quest-lab-iisc/PINTO