This paper introduces a new neural-network-based approach, namely In-Context Operator Networks (ICON), to simultaneously learn operators from the prompted data and apply it to new questions during the inference stage, without any weight update. Existing methods are limited to using a neural network to approximate a specific equation solution or a specific operator, requiring retraining when switching to a new problem with different equations. By training a single neural network as an operator learner, we can not only get rid of retraining (even fine-tuning) the neural network for new problems, but also leverage the commonalities shared across operators so that only a few demos in the prompt are needed when learning a new operator. Our numerical results show the neural network's capability as a few-shot operator learner for a diversified type of differential equation problems, including forward and inverse problems of ordinary differential equations (ODEs), partial differential equations (PDEs), and mean-field control (MFC) problems, and also show that it can generalize its learning capability to operators beyond the training distribution.
Neural operators as novel neural architectures for fast approximating solution operators of partial differential equations (PDEs), have shown considerable promise for future scientific computing. However, the mainstream of training neural operators is still data-driven, which needs an expensive ground-truth dataset from various sources (e.g., solving PDEs' samples with the conventional solvers, real-world experiments) in addition to training stage costs. From a computational perspective, marrying operator learning and specific domain knowledge to solve PDEs is an essential step in reducing dataset costs and label-free learning. We propose a novel paradigm that provides a unified framework of training neural operators and solving PDEs with the variational form, which we refer to as the variational operator learning (VOL). Ritz and Galerkin approach with finite element discretization are developed for VOL to achieve matrix-free approximation of system functional and residual, then direct minimization and iterative update are proposed as two optimization strategies for VOL. Various types of experiments based on reasonable benchmarks about variable heat source, Darcy flow, and variable stiffness elasticity are conducted to demonstrate the effectiveness of VOL. With a label-free training set and a 5-label-only shift set, VOL learns solution operators with its test errors decreasing in a power law with respect to the amount of unlabeled data. To the best of the authors' knowledge, this is the first study that integrates the perspectives of the weak form and efficient iterative methods for solving sparse linear systems into the end-to-end operator learning task.
Neural operator learning as a means of mapping between complex function spaces has garnered significant attention in the field of computational science and engineering (CS&E). In this paper, we apply Neural operator learning to the time-of-flight ultrasound computed tomography (USCT) problem. We learn the mapping between time-of-flight (TOF) data and the heterogeneous sound speed field using a full-wave solver to generate the training data. This novel application of operator learning circumnavigates the need to solve the computationally intensive iterative inverse problem. The operator learns the non-linear mapping offline and predicts the heterogeneous sound field with a single forward pass through the model. This is the first time operator learning has been used for ultrasound tomography and is the first step in potential real-time predictions of soft tissue distribution for tumor identification in beast imaging.
Unlike ODEs, whose models involve system matrices and whose controllers involve vector or matrix gains, PDE models involve functions in those roles functional coefficients, dependent on the spatial variables, and gain functions dependent on space as well. The designs of gains for controllers and observers for PDEs, such as PDE backstepping, are mappings of system model functions into gain functions. These infinite dimensional nonlinear operators are given in an implicit form through PDEs, in spatial variables, which need to be solved to determine the gain function for each new functional coefficient of the PDE. The need for solving such PDEs can be eliminated by learning and approximating the said design mapping in the form of a neural operator. Learning the neural operator requires a sufficient number of prior solutions for the design PDEs, offline, as well as the training of the operator. In recent work, we developed the neural operators for PDE backstepping designs for first order hyperbolic PDEs. Here we extend this framework to the more complex class of parabolic PDEs. The key theoretical question is whether the controllers are still stabilizing, and whether the observers are still convergent, if they employ the approximate functional gains generated by the neural operator. We provide affirmative answers to these questions, namely, we prove stability in closed loop under gains produced by neural operators. We illustrate the theoretical results with numerical tests and publish our code on github. The neural operators are three orders of magnitude faster in generating gain functions than PDE solvers for such gain functions. This opens up the opportunity for the use of this neural operator methodology in adaptive control and in gain scheduling control for nonlinear PDEs.
Coupled partial differential equations (PDEs) are key tasks in modeling the complex dynamics of many physical processes. Recently, neural operators have shown the ability to solve PDEs by learning the integral kernel directly in Fourier/Wavelet space, so the difficulty for solving the coupled PDEs depends on dealing with the coupled mappings between the functions. Towards this end, we propose a \textit{coupled multiwavelets neural operator} (CMWNO) learning scheme by decoupling the coupled integral kernels during the multiwavelet decomposition and reconstruction procedures in the Wavelet space. The proposed model achieves significantly higher accuracy compared to previous learning-based solvers in solving the coupled PDEs including Gray-Scott (GS) equations and the non-local mean field game (MFG) problem. According to our experimental results, the proposed model exhibits a $2\times \sim 4\times$ improvement relative $L$2 error compared to the best results from the state-of-the-art models.
We propose Super-resolution Neural Operator (SRNO), a deep operator learning framework that can resolve high-resolution (HR) images at arbitrary scales from the low-resolution (LR) counterparts. Treating the LR-HR image pairs as continuous functions approximated with different grid sizes, SRNO learns the mapping between the corresponding function spaces. From the perspective of approximation theory, SRNO first embeds the LR input into a higher-dimensional latent representation space, trying to capture sufficient basis functions, and then iteratively approximates the implicit image function with a kernel integral mechanism, followed by a final dimensionality reduction step to generate the RGB representation at the target coordinates. The key characteristics distinguishing SRNO from prior continuous SR works are: 1) the kernel integral in each layer is efficiently implemented via the Galerkin-type attention, which possesses non-local properties in the spatial domain and therefore benefits the grid-free continuum; and 2) the multilayer attention architecture allows for the dynamic latent basis update, which is crucial for SR problems to "hallucinate" high-frequency information from the LR image. Experiments show that SRNO outperforms existing continuous SR methods in terms of both accuracy and running time. Our code is at https://github.com/2y7c3/Super-Resolution-Neural-Operator
Learning partial differential equations' (PDEs) solution operators is an essential problem in machine learning. However, there are several challenges for learning operators in practical applications like the irregular mesh, multiple input functions, and complexity of the PDEs' solution. To address these challenges, we propose a general neural operator transformer (GNOT), a scalable and effective transformer-based framework for learning operators. By designing a novel heterogeneous normalized attention layer, our model is highly flexible to handle multiple input functions and irregular meshes. Besides, we introduce a geometric gating mechanism which could be viewed as a soft domain decomposition to solve the multi-scale problems. The large model capacity of the transformer architecture grants our model the possibility to scale to large datasets and practical problems. We conduct extensive experiments on multiple challenging datasets from different domains and achieve a remarkable improvement compared with alternative methods. Our code and data are publicly available at \url{https://github.com/thu-ml/GNOT}.
Thermal issue is a major concern in 3D integrated circuit (IC) design. Thermal optimization of 3D IC often requires massive expensive PDE simulations. Neural network-based thermal prediction models can perform real-time prediction for many unseen new designs. However, existing works either solve 2D temperature fields only or do not generalize well to new designs with unseen design configurations (e.g., heat sources and boundary conditions). In this paper, for the first time, we propose DeepOHeat, a physics-aware operator learning framework to predict the temperature field of a family of heat equations with multiple parametric or non-parametric design configurations. This framework learns a functional map from the function space of multiple key PDE configurations (e.g., boundary conditions, power maps, heat transfer coefficients) to the function space of the corresponding solution (i.e., temperature fields), enabling fast thermal analysis and optimization by changing key design configurations (rather than just some parameters). We test DeepOHeat on some industrial design cases and compare it against Celsius 3D from Cadence Design Systems. Our results show that, for the unseen testing cases, a well-trained DeepOHeat can produce accurate results with $1000\times$ to $300000\times$ speedup.
In this article we propose a new deep learning approach to approximate operators related to parametric partial differential equations (PDEs). In particular, we introduce a new strategy to design specific artificial neural network (ANN) architectures in conjunction with specific ANN initialization schemes which are tailor-made for the particular approximation problem under consideration. In the proposed approach we combine efficient classical numerical approximation techniques with deep operator learning methodologies. Specifically, we introduce customized adaptions of existing ANN architectures together with specialized initializations for these ANN architectures so that at initialization we have that the ANNs closely mimic a chosen efficient classical numerical algorithm for the considered approximation problem. The obtained ANN architectures and their initialization schemes are thus strongly inspired by numerical algorithms as well as by popular deep learning methodologies from the literature and in that sense we refer to the introduced ANNs in conjunction with their tailor-made initialization schemes as Algorithmically Designed Artificial Neural Networks (ADANNs). We numerically test the proposed ADANN methodology in the case of several parametric PDEs. In the tested numerical examples the ADANN methodology significantly outperforms existing traditional approximation algorithms as well as existing deep operator learning methodologies from the literature.
Nonlinear dynamical systems can be handily described by the associated Koopman operator, whose action evolves every observable of the system forward in time. Learning the Koopman operator and its spectral decomposition from data is enabled by a number of algorithms. In this work we present for the first time non-asymptotic learning bounds for the Koopman eigenvalues and eigenfunctions. We focus on time-reversal-invariant stochastic dynamical systems, including the important example of Langevin dynamics. We analyze two popular estimators: Extended Dynamic Mode Decomposition (EDMD) and Reduced Rank Regression (RRR). Our results critically hinge on novel {minimax} estimation bounds for the operator norm error, that may be of independent interest. Our spectral learning bounds are driven by the simultaneous control of the operator norm error and a novel metric distortion functional of the estimated eigenfunctions. The bounds indicates that both EDMD and RRR have similar variance, but EDMD suffers from a larger bias which might be detrimental to its learning rate. Our results shed new light on the emergence of spurious eigenvalues, an issue which is well known empirically. Numerical experiments illustrate the implications of the bounds in practice.
In recent years, the rapid advancement of deep learning has significantly impacted various fields, particularly in solving partial differential equations (PDEs) in the realm of solid mechanics, benefiting greatly from the remarkable approximation capabilities of neural networks. In solving PDEs, Physics-Informed Neural Networks (PINNs) and the Deep Energy Method (DEM) have garnered substantial attention. The principle of minimum potential energy and complementary energy are two important variational principles in solid mechanics. However, the well-known Deep Energy Method (DEM) is based on the principle of minimum potential energy, but there lacks the important form of minimum complementary energy. To bridge this gap, we propose the deep complementary energy method (DCEM) based on the principle of minimum complementary energy. The output function of DCEM is the stress function, which inherently satisfies the equilibrium equation. We present numerical results using the Prandtl and Airy stress functions, and compare DCEM with existing PINNs and DEM algorithms when modeling representative mechanical problems. The results demonstrate that DCEM outperforms DEM in terms of stress accuracy and efficiency and has an advantage in dealing with complex displacement boundary conditions, which is supported by theoretical analyses and numerical simulations. We extend DCEM to DCEM-Plus (DCEM-P), adding terms that satisfy partial differential equations. Furthermore, we propose a deep complementary energy operator method (DCEM-O) by combining operator learning with physical equations. Initially, we train DCEM-O using high-fidelity numerical results and then incorporate complementary energy. DCEM-P and DCEM-O further enhance the accuracy and efficiency of DCEM.
We characterize the exact solutions to neural network descrambling--a mathematical model for explaining the fully connected layers of trained neural networks (NNs). By reformulating the problem to the minimization of the Brockett function arising in graph matching and complexity theory we show that the principal components of the hidden layer preactivations can be characterized as the optimal explainers or descramblers for the layer weights, leading to descrambled weight matrices. We show that in typical deep learning contexts these descramblers take diverse and interesting forms including (1) matching largest principal components with the lowest frequency modes of the Fourier basis for isotropic hidden data, (2) discovering the semantic development in two-layer linear NNs for signal recovery problems, and (3) explaining CNNs by optimally permuting the neurons. Our numerical experiments indicate that the eigendecompositions of the hidden layer data--now understood as the descramblers--can also reveal the layer's underlying transformation. These results illustrate that the SVD is more directly related to the explainability of NNs than previously thought and offers a promising avenue for discovering interpretable motifs for the hidden action of NNs, especially in contexts of operator learning or physics-informed NNs, where the input/output data has limited human readability.
Boundary conditions (BCs) are important groups of physics-enforced constraints that are necessary for solutions of Partial Differential Equations (PDEs) to satisfy at specific spatial locations. These constraints carry important physical meaning, and guarantee the existence and the uniqueness of the PDE solution. Current neural-network based approaches that aim to solve PDEs rely only on training data to help the model learn BCs implicitly. There is no guarantee of BC satisfaction by these models during evaluation. In this work, we propose Boundary enforcing Operator Network (BOON) that enables the BC satisfaction of neural operators by making structural changes to the operator kernel. We provide our refinement procedure, and demonstrate the satisfaction of physics-based BCs, e.g. Dirichlet, Neumann, and periodic by the solutions obtained by BOON. Numerical experiments based on multiple PDEs with a wide variety of applications indicate that the proposed approach ensures satisfaction of BCs, and leads to more accurate solutions over the entire domain. The proposed correction method exhibits a (2X-20X) improvement over a given operator model in relative $L^2$ error (0.000084 relative $L^2$ error for Burgers' equation).
Spectral analysis provides one of the most effective paradigms for information-preserving dimensionality reduction, as simple descriptions of naturally occurring signals are often obtained via few terms of periodic basis functions. In this work, we study deep neural networks designed to harness the structure in frequency domain for efficient learning of long-range correlations in space or time: frequency-domain models (FDMs). Existing FDMs are based on complex-valued transforms i.e. Fourier Transforms (FT), and layers that perform computation on the spectrum and input data separately. This design introduces considerable computational overhead: for each layer, a forward and inverse FT. Instead, this work introduces a blueprint for frequency domain learning through a single transform: transform once (T1). To enable efficient, direct learning in the frequency domain we derive a variance-preserving weight initialization scheme and investigate methods for frequency selection in reduced-order FDMs. Our results noticeably streamline the design process of FDMs, pruning redundant transforms, and leading to speedups of 3x to 10x that increase with data resolution and model size. We perform extensive experiments on learning the solution operator of spatio-temporal dynamics, including incompressible Navier-Stokes, turbulent flows around airfoils and high-resolution video of smoke. T1 models improve on the test performance of FDMs while requiring significantly less computation (5 hours instead of 32 for our large-scale experiment), with over 20% reduction in average predictive error across tasks.
Diffusion models have found widespread adoption in various areas. However, their sampling process is slow because it requires hundreds to thousands of network evaluations to emulate a continuous process defined by differential equations. In this work, we use neural operators, an efficient method to solve the probability flow differential equations, to accelerate the sampling process of diffusion models. Compared to other fast sampling methods that have a sequential nature, we are the first to propose a parallel decoding method that generates images with only one model forward pass. We propose diffusion model sampling with neural operator (DSNO) that maps the initial condition, i.e., Gaussian distribution, to the continuous-time solution trajectory of the reverse diffusion process. To model the temporal correlations along the trajectory, we introduce temporal convolution layers that are parameterized in the Fourier space into the given diffusion model backbone. We show our method achieves state-of-the-art FID of 3.78 for CIFAR-10 and 7.83 for ImageNet-64 in the one-model-evaluation setting.
Machine learning algorithms designed to learn dynamical systems from data can be used to forecast, control and interpret the observed dynamics. In this work we exemplify the use of one of such algorithms, namely Koopman operator learning, in the context of open quantum system dynamics. We will study the dynamics of a small spin chain coupled with dephasing gates and show how Koopman operator learning is an approach to efficiently learn not only the evolution of the density matrix, but also of every physical observable associated to the system. Finally, leveraging the spectral decomposition of the learned Koopman operator, we show how symmetries obeyed by the underlying dynamics can be inferred directly from data.
Quantum optimization, a key application of quantum computing, has traditionally been stymied by the linearly increasing complexity of gradient calculations with an increasing number of parameters. This work bridges the gap between Koopman operator theory, which has found utility in applications because it allows for a linear representation of nonlinear dynamical systems, and natural gradient methods in quantum optimization, leading to a significant acceleration of gradient-based quantum optimization. We present Quantum-circuit Alternating Controlled Koopman learning (QuACK), a novel framework that leverages an alternating algorithm for efficient prediction of gradient dynamics on quantum computers. We demonstrate QuACK's remarkable ability to accelerate gradient-based optimization across a range of applications in quantum optimization and machine learning. In fact, our empirical studies, spanning quantum chemistry, quantum condensed matter, quantum machine learning, and noisy environments, have shown accelerations of more than 200x speedup in the overparameterized regime, 10x speedup in the smooth regime, and 3x speedup in the non-smooth regime. With QuACK, we offer a robust advancement that harnesses the advantage of gradient-based quantum optimization for practical benefits.
An effective approach to solving long-horizon tasks in robotics domains with continuous state and action spaces is bilevel planning, wherein a high-level search over an abstraction of an environment is used to guide low-level decision-making. Recent work has shown how to enable such bilevel planning by learning abstract models in the form of symbolic operators and neural samplers. In this work, we show that existing symbolic operator learning approaches fall short in many robotics domains where a robot's actions tend to cause a large number of irrelevant changes in the abstract state. This is primarily because they attempt to learn operators that exactly predict all observed changes in the abstract state. To overcome this issue, we propose to learn operators that 'choose what to predict' by only modelling changes necessary for abstract planning to achieve specified goals. Experimentally, we show that our approach learns operators that lead to efficient planning across 10 different hybrid robotics domains, including 4 from the challenging BEHAVIOR-100 benchmark, while generalizing to novel initial states, goals, and objects.
Data-driven learning of partial differential equations' solution operators has recently emerged as a promising paradigm for approximating the underlying solutions. The solution operators are usually parameterized by deep learning models that are built upon problem-specific inductive biases. An example is a convolutional or a graph neural network that exploits the local grid structure where functions' values are sampled. The attention mechanism, on the other hand, provides a flexible way to implicitly exploit the patterns within inputs, and furthermore, relationship between arbitrary query locations and inputs. In this work, we present an attention-based framework for data-driven operator learning, which we term Operator Transformer (OFormer). Our framework is built upon self-attention, cross-attention, and a set of point-wise multilayer perceptrons (MLPs), and thus it makes few assumptions on the sampling pattern of the input function or query locations. We show that the proposed framework is competitive on standard benchmark problems and can flexibly be adapted to randomly sampled input.
Neural operators generalize classical neural networks to maps between infinite-dimensional spaces, e.g., function spaces. Prior works on neural operators proposed a series of novel methods to learn such maps and demonstrated unprecedented success in learning solution operators of partial differential equations. Due to their close proximity to fully connected architectures, these models mainly suffer from high memory usage and are generally limited to shallow deep learning models. In this paper, we propose U-shaped Neural Operator (U-NO), a U-shaped memory enhanced architecture that allows for deeper neural operators. U-NOs exploit the problem structures in function predictions and demonstrate fast training, data efficiency, and robustness with respect to hyperparameters choices. We study the performance of U-NO on PDE benchmarks, namely, Darcy's flow law and the Navier-Stokes equations. We show that U-NO results in an average of 26% and 44% prediction improvement on Darcy's flow and turbulent Navier-Stokes equations, respectively, over the state of the art. On Navier-Stokes 3D spatiotemporal operator learning task, we show U-NO provides 37% improvement over the state of art methods.