The diffusion bridge, which is a diffusion process conditioned on hitting a specific state within a finite period, has found broad applications in various scientific and engineering fields. However, simulating diffusion bridges for modeling natural data can be challenging due to both the intractability of the drift term and continuous representations of the data. Although several methods are available to simulate finite-dimensional diffusion bridges, infinite-dimensional cases remain under explored. This paper presents a method that merges score matching techniques with operator learning, enabling a direct approach to learn the infinite-dimensional bridge and achieving a discretization equivariant bridge simulation. We conduct a series of experiments, ranging from synthetic examples with closed-form solutions to the stochastic nonlinear evolution of real-world biological shape data. Our method demonstrates high efficacy, particularly due to its ability to adapt to any resolution without extra training.
Message passing on hypergraphs has been a standard framework for learning higher-order correlations between hypernodes. Recently-proposed hypergraph neural networks (HGNNs) can be categorized into spatial and spectral methods based on their design choices. In this work, we analyze the impact of change in hypergraph topology on the suboptimal performance of HGNNs and propose DPHGNN, a novel dual-perspective HGNN that introduces equivariant operator learning to capture lower-order semantics by inducing topology-aware spatial and spectral inductive biases. DPHGNN employs a unified framework to dynamically fuse lower-order explicit feature representations from the underlying graph into the super-imposed hypergraph structure. We benchmark DPHGNN over eight benchmark hypergraph datasets for the semi-supervised hypernode classification task and obtain superior performance compared to seven state-of-the-art baselines. We also provide a theoretical framework and a synthetic hypergraph isomorphism test to express the power of spatial HGNNs and quantify the expressivity of DPHGNN beyond the Generalized Weisfeiler Leman (1-GWL) test. Finally, DPHGNN was deployed by our partner e-commerce company for the Return-to-Origin (RTO) prediction task, which shows ~7% higher macro F1-Score than the best baseline.
Recent advancements in operator-type neural networks have shown promising results in approximating the solutions of spatiotemporal Partial Differential Equations (PDEs). However, these neural networks often entail considerable training expenses, and may not always achieve the desired accuracy required in many scientific and engineering disciplines. In this paper, we propose a new learning framework to address these issues. A new spatiotemporal adaptation is proposed to generalize any Fourier Neural Operator (FNO) variant to learn maps between Bochner spaces, which can perform an arbitrary-length temporal super-resolution for the first time. To better exploit this capacity, a new paradigm is proposed to refine the commonly adopted end-to-end neural operator training and evaluations with the help from the wisdom from traditional numerical PDE theory and techniques. Specifically, in the learning problems for the turbulent flow modeled by the Navier-Stokes Equations (NSE), the proposed paradigm trains an FNO only for a few epochs. Then, only the newly proposed spatiotemporal spectral convolution layer is fine-tuned without the frequency truncation. The spectral fine-tuning loss function uses a negative Sobolev norm for the first time in operator learning, defined through a reliable functional-type a posteriori error estimator whose evaluation is exact thanks to the Parseval identity. Moreover, unlike the difficult nonconvex optimization problems in the end-to-end training, this fine-tuning loss is convex. Numerical experiments on commonly used NSE benchmarks demonstrate significant improvements in both computational efficiency and accuracy, compared to end-to-end evaluation and traditional numerical PDE solvers under certain conditions. The source code is publicly available at https://github.com/scaomath/torch-cfd.
Operator learning, which aims to approximate maps between infinite-dimensional function spaces, is an important area in scientific machine learning with applications across various physical domains. Here we introduce the Continuous Vision Transformer (CViT), a novel neural operator architecture that leverages advances in computer vision to address challenges in learning complex physical systems. CViT combines a vision transformer encoder, a novel grid-based coordinate embedding, and a query-wise cross-attention mechanism to effectively capture multi-scale dependencies. This design allows for flexible output representations and consistent evaluation at arbitrary resolutions. We demonstrate CViT's effectiveness across a diverse range of partial differential equation (PDE) systems, including fluid dynamics, climate modeling, and reaction-diffusion processes. Our comprehensive experiments show that CViT achieves state-of-the-art performance on multiple benchmarks, often surpassing larger foundation models, even without extensive pretraining and roll-out fine-tuning. Taken together, CViT exhibits robust handling of discontinuous solutions, multi-scale features, and intricate spatio-temporal dynamics. Our contributions can be viewed as a significant step towards adapting advanced computer vision architectures for building more flexible and accurate machine learning models in the physical sciences.
We present a novel deep operator network (DeepONet) architecture for operator learning, the ensemble DeepONet, that allows for enriching the trunk network of a single DeepONet with multiple distinct trunk networks. This trunk enrichment allows for greater expressivity and generalization capabilities over a range of operator learning problems. We also present a spatial mixture-of-experts (MoE) DeepONet trunk network architecture that utilizes a partition-of-unity (PoU) approximation to promote spatial locality and model sparsity in the operator learning problem. We first prove that both the ensemble and PoU-MoE DeepONets are universal approximators. We then demonstrate that ensemble DeepONets containing a trunk ensemble of a standard trunk, the PoU-MoE trunk, and/or a proper orthogonal decomposition (POD) trunk can achieve 2-4x lower relative $\ell_2$ errors than standard DeepONets and POD-DeepONets on both standard and challenging new operator learning problems involving partial differential equations (PDEs) in two and three dimensions. Our new PoU-MoE formulation provides a natural way to incorporate spatial locality and model sparsity into any neural network architecture, while our new ensemble DeepONet provides a powerful and general framework for incorporating basis enrichment in scientific machine learning architectures for operator learning.
Operator learning for Partial Differential Equations (PDEs) is rapidly emerging as a promising approach for surrogate modeling of intricate systems. Transformers with the self-attention mechanism$\unicode{x2013}$a powerful tool originally designed for natural language processing$\unicode{x2013}$have recently been adapted for operator learning. However, they confront challenges, including high computational demands and limited interpretability. This raises a critical question: Is there a more efficient attention mechanism for Transformer-based operator learning? This paper proposes the Position-induced Transformer (PiT), built on an innovative position-attention mechanism, which demonstrates significant advantages over the classical self-attention in operator learning. Position-attention draws inspiration from numerical methods for PDEs. Different from self-attention, position-attention is induced by only the spatial interrelations of sampling positions for input functions of the operators, and does not rely on the input function values themselves, thereby greatly boosting efficiency. PiT exhibits superior performance over current state-of-the-art neural operators in a variety of complex operator learning tasks across diverse PDE benchmarks. Additionally, PiT possesses an enhanced discretization convergence feature, compared to the widely-used Fourier neural operator.
In this study, we develop a novel multi-fidelity deep learning approach that transforms low-fidelity solution maps into high-fidelity ones by incorporating parametric space information into a standard autoencoder architecture. This method's integration of parametric space information significantly reduces the need for training data to effectively predict high-fidelity solutions from low-fidelity ones. In this study, we examine a two-dimensional steady-state heat transfer analysis within a highly heterogeneous materials microstructure. The heat conductivity coefficients for two different materials are condensed from a 101 x 101 grid to smaller grids. We then solve the boundary value problem on the coarsest grid using a pre-trained physics-informed neural operator network known as Finite Operator Learning (FOL). The resulting low-fidelity solution is subsequently upscaled back to a 101 x 101 grid using a newly designed enhanced autoencoder. The novelty of the developed enhanced autoencoder lies in the concatenation of heat conductivity maps of different resolutions to the decoder segment in distinct steps. Hence the developed algorithm is named microstructure-embedded autoencoder (MEA). We compare the MEA outcomes with those from finite element methods, the standard U-Net, and various other upscaling techniques, including interpolation functions and feedforward neural networks (FFNN). Our analysis shows that MEA outperforms these methods in terms of computational efficiency and error on test cases. As a result, the MEA serves as a potential supplement to neural operator networks, effectively upscaling low-fidelity solutions to high fidelity while preserving critical details often lost in traditional upscaling methods, particularly at sharp interfaces like those seen with interpolation.
We propose a new neural network based method for solving inverse problems for partial differential equations (PDEs) by formulating the PDE inverse problem as a bilevel optimization problem. At the upper level, we minimize the data loss with respect to the PDE parameters. At the lower level, we train a neural network to locally approximate the PDE solution operator in the neighborhood of a given set of PDE parameters, which enables an accurate approximation of the descent direction for the upper level optimization problem. The lower level loss function includes the L2 norms of both the residual and its derivative with respect to the PDE parameters. We apply gradient descent simultaneously on both the upper and lower level optimization problems, leading to an effective and fast algorithm. The method, which we refer to as BiLO (Bilevel Local Operator learning), is also able to efficiently infer unknown functions in the PDEs through the introduction of an auxiliary variable. Through extensive experiments over multiple PDE systems, we demonstrate that our method enforces strong PDE constraints, is robust to sparse and noisy data, and eliminates the need to balance the residual and the data loss, which is inherent to the soft PDE constraints in many existing methods.
Foundation models, such as large language models, have demonstrated success in addressing various language and image processing tasks. In this work, we introduce a multi-modal foundation model for scientific problems, named PROSE-PDE. Our model, designed for bi-modality to bi-modality learning, is a multi-operator learning approach which can predict future states of spatiotemporal systems while concurrently learning the underlying governing equations of the physical system. Specifically, we focus on multi-operator learning by training distinct one-dimensional time-dependent nonlinear constant coefficient partial differential equations, with potential applications to many physical applications including physics, geology, and biology. More importantly, we provide three extrapolation studies to demonstrate that PROSE-PDE can generalize physical features through the robust training of multiple operators and that the proposed model can extrapolate to predict PDE solutions whose models or data were unseen during the training. Furthermore, we show through systematic numerical experiments that the utilization of the symbolic modality in our model effectively resolves the well-posedness problems with training multiple operators and thus enhances our model's predictive capabilities.
Operator learning provides methods to approximate mappings between infinite-dimensional function spaces. Deep operator networks (DeepONets) are a notable architecture in this field. Recently, an extension of DeepONet based on model reduction and neural networks, proper orthogonal decomposition (POD)-DeepONet, has been able to outperform other architectures in terms of accuracy for several benchmark tests. We extend this idea towards nonlinear model order reduction by proposing an efficient framework that combines neural networks with kernel principal component analysis (KPCA) for operator learning. Our results demonstrate the superior performance of KPCA-DeepONet over POD-DeepONet.
We propose an operator learning approach to accelerate geometric Markov chain Monte Carlo (MCMC) for solving infinite-dimensional Bayesian inverse problems (BIPs). While geometric MCMC employs high-quality proposals that adapt to posterior local geometry, it requires repeated computations of gradients and Hessians of the log-likelihood, which becomes prohibitive when the parameter-to-observable (PtO) map is defined through expensive-to-solve parametric partial differential equations (PDEs). We consider a delayed-acceptance geometric MCMC method driven by a neural operator surrogate of the PtO map, where the proposal exploits fast surrogate predictions of the log-likelihood and, simultaneously, its gradient and Hessian. To achieve a substantial speedup, the surrogate must accurately approximate the PtO map and its Jacobian, which often demands a prohibitively large number of PtO map samples via conventional operator learning methods. In this work, we present an extension of derivative-informed operator learning [O'Leary-Roseberry et al., J. Comput. Phys., 496 (2024)] that uses joint samples of the PtO map and its Jacobian. This leads to derivative-informed neural operator (DINO) surrogates that accurately predict the observables and posterior local geometry at a significantly lower training cost than conventional methods. Cost and error analysis for reduced basis DINO surrogates are provided. Numerical studies demonstrate that DINO-driven MCMC generates effective posterior samples 3--9 times faster than geometric MCMC and 60--97 times faster than prior geometry-based MCMC. Furthermore, the training cost of DINO surrogates breaks even compared to geometric MCMC after just 10--25 effective posterior samples.
In this paper, we study how the Koopman operator framework can be combined with kernel methods to effectively control nonlinear dynamical systems. While kernel methods have typically large computational requirements, we show how random subspaces (Nystr\"om approximation) can be used to achieve huge computational savings while preserving accuracy. Our main technical contribution is deriving theoretical guarantees on the effect of the Nystr\"om approximation. More precisely, we study the linear quadratic regulator problem, showing that the approximated Riccati operator converges at the rate $m^{-1/2}$, and the regulator objective, for the associated solution of the optimal control problem, converges at the rate $m^{-1}$, where $m$ is the random subspace size. Theoretical findings are complemented by numerical experiments corroborating our results.
Neural operators learn mappings between function spaces, which is practical for learning solution operators of PDEs and other scientific modeling applications. Among them, the Fourier neural operator (FNO) is a popular architecture that performs global convolutions in the Fourier space. However, such global operations are often prone to over-smoothing and may fail to capture local details. In contrast, convolutional neural networks (CNN) can capture local features but are limited to training and inference at a single resolution. In this work, we present a principled approach to operator learning that can capture local features under two frameworks by learning differential operators and integral operators with locally supported kernels. Specifically, inspired by stencil methods, we prove that we obtain differential operators under an appropriate scaling of the kernel values of CNNs. To obtain local integral operators, we utilize suitable basis representations for the kernels based on discrete-continuous convolutions. Both these approaches preserve the properties of operator learning and, hence, the ability to predict at any resolution. Adding our layers to FNOs significantly improves their performance, reducing the relative L2-error by 34-72% in our experiments, which include a turbulent 2D Navier-Stokes and the spherical shallow water equations.
Recent years have witnessed the promise of coupling machine learning methods and physical domain-specific insights for solving scientific problems based on partial differential equations (PDEs). However, being data-intensive, these methods still require a large amount of PDE data. This reintroduces the need for expensive numerical PDE solutions, partially undermining the original goal of avoiding these expensive simulations. In this work, seeking data efficiency, we design unsupervised pretraining for PDE operator learning. To reduce the need for training data with heavy simulation costs, we mine unlabeled PDE data without simulated solutions, and we pretrain neural operators with physics-inspired reconstruction-based proxy tasks. To improve out-of-distribution performance, we further assist neural operators in flexibly leveraging a similarity-based method that learns in-context examples, without incurring extra training costs or designs. Extensive empirical evaluations on a diverse set of PDEs demonstrate that our method is highly data-efficient, more generalizable, and even outperforms conventional vision-pretrained models. We provide our code at https://github.com/delta-lab-ai/data_efficient_nopt.
In scientific and engineering applications, solving partial differential equations (PDEs) across various parameters and domains normally relies on resource-intensive numerical methods. Neural operators based on deep learning offered a promising alternative to PDEs solving by directly learning physical laws from data. However, the current neural operator methods were limited to solve PDEs on fixed domains. Expanding neural operators to solve PDEs on various domains hold significant promise in medical imaging, engineering design and manufacturing applications, where geometric and parameter changes are essential. This paper presents a novel neural operator learning framework for solving PDEs with various domains and parameters defined for physical systems, named diffeomorphism neural operator (DNO). The main idea is that a neural operator learns in a generic domain which is diffeomorphically mapped from various physics domains expressed by the same PDE. In this way, the challenge of operator learning on various domains is transformed into operator learning on the generic domain. The generalization performance of DNO on different domains can be assessed by a proposed method which evaluates the geometric similarity between a new domain and the domains of training dataset after diffeomorphism. Experiments on Darcy flow, pipe flow, airfoil flow and mechanics were carried out, where harmonic and volume parameterization were used as the diffeomorphism for 2D and 3D domains. The DNO framework demonstrated robust learning capabilities and strong generalization performance across various domains and parameters.
Fourier Neural Operator (FNO) is a powerful and popular operator learning method. However, FNO is mainly used in forward prediction, yet a great many applications rely on solving inverse problems. In this paper, we propose an invertible Fourier Neural Operator (iFNO) for jointly tackling the forward and inverse problems. We developed a series of invertible Fourier blocks in the latent channel space to share the model parameters, exchange the information, and mutually regularize the learning for the bi-directional tasks. We integrated a variational auto-encoder to capture the intrinsic structures within the input space and to enable posterior inference so as to mitigate challenges of illposedness, data shortage, noises that are common in inverse problems. We proposed a three-step process to combine the invertible blocks and the VAE component for effective training. The evaluations on seven benchmark forward and inverse tasks have demonstrated the advantages of our approach.
Computationally efficient surrogates for parametrized physical models play a crucial role in science and engineering. Operator learning provides data-driven surrogates that map between function spaces. However, instead of full-field measurements, often the available data are only finite-dimensional parametrizations of model inputs or finite observables of model outputs. Building on Fourier Neural Operators, this paper introduces the Fourier Neural Mappings (FNMs) framework that is able to accommodate such finite-dimensional vector inputs or outputs. The paper develops universal approximation theorems for the method. Moreover, in many applications the underlying parameter-to-observable (PtO) map is defined implicitly through an infinite-dimensional operator, such as the solution operator of a partial differential equation. A natural question is whether it is more data-efficient to learn the PtO map end-to-end or first learn the solution operator and subsequently compute the observable from the full-field solution. A theoretical analysis of Bayesian nonparametric regression of linear functionals, which is of independent interest, suggests that the end-to-end approach can actually have worse sample complexity. Extending beyond the theory, numerical results for the FNM approximation of three nonlinear PtO maps demonstrate the benefits of the operator learning perspective that this paper adopts.
There is a mystery at the heart of operator learning: how can one recover a non-self-adjoint operator from data without probing the adjoint? Current practical approaches suggest that one can accurately recover an operator while only using data generated by the forward action of the operator without access to the adjoint. However, naively, it seems essential to sample the action of the adjoint. In this paper, we partially explain this mystery by proving that without querying the adjoint, one can approximate a family of non-self-adjoint infinite-dimensional compact operators via projection onto a Fourier basis. We then apply the result to recovering Green's functions of elliptic partial differential operators and derive an adjoint-free sample complexity bound. While existing theory justifies low sample complexity in operator learning, ours is the first adjoint-free analysis that attempts to close the gap between theory and practice.
Modeling the complex three-dimensional (3D) dynamics of relational systems is an important problem in the natural sciences, with applications ranging from molecular simulations to particle mechanics. Machine learning methods have achieved good success by learning graph neural networks to model spatial interactions. However, these approaches do not faithfully capture temporal correlations since they only model next-step predictions. In this work, we propose Equivariant Graph Neural Operator (EGNO), a novel and principled method that directly models dynamics as trajectories instead of just next-step prediction. Different from existing methods, EGNO explicitly learns the temporal evolution of 3D dynamics where we formulate the dynamics as a function over time and learn neural operators to approximate it. To capture the temporal correlations while keeping the intrinsic SE(3)-equivariance, we develop equivariant temporal convolutions parameterized in the Fourier space and build EGNO by stacking the Fourier layers over equivariant networks. EGNO is the first operator learning framework that is capable of modeling solution dynamics functions over time while retaining 3D equivariance. Comprehensive experiments in multiple domains, including particle simulations, human motion capture, and molecular dynamics, demonstrate the significantly superior performance of EGNO against existing methods, thanks to the equivariant temporal modeling. Our code is available at https://github.com/MinkaiXu/egno.
Diffusion generative models have achieved remarkable success in generating images with a fixed resolution. However, existing models have limited ability to generalize to different resolutions when training data at those resolutions are not available. Leveraging techniques from operator learning, we present a novel deep-learning architecture, Dual-FNO UNet (DFU), which approximates the score operator by combining both spatial and spectral information at multiple resolutions. Comparisons of DFU to baselines demonstrate its scalability: 1) simultaneously training on multiple resolutions improves FID over training at any single fixed resolution; 2) DFU generalizes beyond its training resolutions, allowing for coherent, high-fidelity generation at higher-resolutions with the same model, i.e. zero-shot super-resolution image-generation; 3) we propose a fine-tuning strategy to further enhance the zero-shot super-resolution image-generation capability of our model, leading to a FID of 11.3 at 1.66 times the maximum training resolution on FFHQ, which no other method can come close to achieving.