Burigede Liu

Zongyi Li, Daniel Zhengyu Huang, Burigede Liu et al.

Deep learning surrogate models have shown promise in solving partial differential equations (PDEs). Among them, the Fourier neural operator (FNO) achieves good accuracy, and is significantly faster compared to numerical solvers, on a variety of PDEs, such as fluid flows. However, the FNO uses the Fast Fourier transform (FFT), which is limited to rectangular domains with uniform grids. In this work, we propose a new framework, viz., geo-FNO, to solve PDEs on arbitrary geometries. Geo-FNO learns to deform the input (physical) domain, which may be irregular, into a latent space with a uniform grid. The FNO model with the FFT is applied in the latent space. The resulting geo-FNO model has both the computation efficiency of FFT and the flexibility of handling arbitrary geometries. Our geo-FNO is also flexible in terms of its input formats, viz., point clouds, meshes, and design parameters are all valid inputs. We consider a variety of PDEs such as the Elasticity, Plasticity, Euler's, and Navier-Stokes equations, and both forward modeling and inverse design problems. Geo-FNO is $10^5$ times faster than the standard numerical solvers and twice more accurate compared to direct interpolation on existing ML-based PDE solvers such as the standard FNO.

Eky Febrianto, Yiren Wang, Burigede Liu et al.

Quantum computing holds the promise of solving computational mechanics problems in polylogarithmic time, meaning computational time scales as $\mathscr{O}((\log N)^c)$, where $N$ is the problem size and $c$ a constant. We propose a quantum spectral method with polylogarithmic complexity for solving non-periodic boundary value problems with arbitrary Dirichlet boundary conditions. Our method extends the recently proposed approach by Liu et al. (2025), in which periodic problems are discretised using truncated Fourier series. In such spectral methods, the discretisation of boundary value problems with constant coefficients leads to a set of algebraic equations in the Fourier space. We implement the respective diagonal solution operator by first approximating it with a polynomial and then quantum encoding the polynomial. The mapping between the physical and Fourier spaces is accomplished using the quantum Fourier transform (QFT). To impose zero Dirichlet boundary conditions, we double the domain size and reflect all physical fields antisymmetrically. The respective reflection matrix defines the quantum sine transform (QST) by pre- and post-multiplying with the QFT. For non-zero Dirichlet boundary conditions, the solution is decomposed into a boundary-conforming and a homogeneous part. The homogenous part is determined by solving a problem with a suitably modified forcing vector. We illustrate the basic approach with a Dirichlet-Poisson problem and demonstrate its generality by applying it to a fractional stochastic PDE for modelling spatial random fields. We discuss the circuit implementation of the proposed approach and provide numerical evidence confirming its polylogarithmic complexity.

Xingsheng Sun, Burigede Liu

This paper concerns the study of optimal (supremum and infimum) uncertainty bounds for systems where the input (or prior) probability measure is only partially/imperfectly known (e.g., with only statistical moments and/or on a coarse topology) rather than fully specified. Such partial knowledge provides constraints on the input probability measures. The theory of Optimal Uncertainty Quantification allows us to convert the task into a constraint optimization problem where one seeks to compute the least upper/greatest lower bound of the system's output uncertainties by finding the extremal probability measure of the input. Such optimization requires repeated evaluation of the system's performance indicator (input to performance map) and is high-dimensional and non-convex by nature. Therefore, it is difficult to find the optimal uncertainty bounds in practice. In this paper, we examine the use of machine learning, especially deep neural networks, to address the challenge. We achieve this by introducing a neural network classifier to approximate the performance indicator combined with the stochastic gradient descent method to solve the optimization problem. We demonstrate the learning based framework on the uncertainty quantification of the impact of magnesium alloys, which are promising light-weight structural and protective materials. Finally, we show that the approach can be used to construct maps for the performance certificate and safety design in engineering practice.

Rui Wu, Nikola Kovachki, Burigede Liu

Recent developments in mechanical, aerospace, and structural engineering have driven a growing need for efficient ways to model and analyse structures at much larger and more complex scales than before. While established numerical methods like the Finite Element Method remain reliable, they often struggle with computational cost and scalability when dealing with large and geometrically intricate problems. In recent years, neural network-based methods have shown promise because of their ability to efficiently approximate nonlinear mappings. However, most existing neural approaches are still largely limited to simple domains, which makes it difficult to apply to real-world PDEs involving complex geometries. In this paper, we propose a learning-based domain decomposition method (L-DDM) that addresses this gap. Our approach uses a single, pre-trained neural operator-originally trained on simple domains-as a surrogate model within a domain decomposition scheme, allowing us to tackle large and complicated domains efficiently. We provide a general theoretical result on the existence of neural operator approximations in the context of domain decomposition solution of abstract PDEs. We then demonstrate our method by accurately approximating solutions to elliptic PDEs with discontinuous microstructures in complex geometries, using a physics-pretrained neural operator (PPNO). Our results show that this approach not only outperforms current state-of-the-art methods on these challenging problems, but also offers resolution-invariance and strong generalization to microstructural patterns unseen during training.

Yannick Hollenweger, Dennis M. Kochman, Burigede Liu

Neural network surrogate models for constitutive laws in computational mechanics have been in use for some time. In plasticity, these models often rely on gated recurrent units (GRUs) or long short-term memory (LSTM) cells, which excel at capturing path-dependent phenomena. However, they suffer from long training times and time-resolution-dependent predictions that extrapolate poorly. Moreover, most existing surrogates for macro- or mesoscopic plasticity handle only relatively simple material behavior. To overcome these limitations, we introduce the Temperature-Aware Recurrent Neural Operator (TRNO), a time-resolution-independent neural architecture. We apply the TRNO to model the temperature-dependent plastic response of polycrystalline magnesium, which shows strong plastic anisotropy and thermal sensitivity. The TRNO achieves high predictive accuracy and generalizes effectively across diverse loading cases, temperatures, and time resolutions. It also outperforms conventional GRU and LSTM models in training efficiency and predictive performance. Finally, we demonstrate multiscale simulations with the TRNO, yielding a speedup of at least three orders of magnitude over traditional constitutive models.

Zongyi Li, Hongkai Zheng, Nikola Kovachki et al.

In this paper, we propose physics-informed neural operators (PINO) that combine training data and physics constraints to learn the solution operator of a given family of parametric Partial Differential Equations (PDE). PINO is the first hybrid approach incorporating data and PDE constraints at different resolutions to learn the operator. Specifically, in PINO, we combine coarse-resolution training data with PDE constraints imposed at a higher resolution. The resulting PINO model can accurately approximate the ground-truth solution operator for many popular PDE families and shows no degradation in accuracy even under zero-shot super-resolution, i.e., being able to predict beyond the resolution of training data. PINO uses the Fourier neural operator (FNO) framework that is guaranteed to be a universal approximator for any continuous operator and discretization-convergent in the limit of mesh refinement. By adding PDE constraints to FNO at a higher resolution, we obtain a high-fidelity reconstruction of the ground-truth operator. Moreover, PINO succeeds in settings where no training data is available and only PDE constraints are imposed, while previous approaches, such as the Physics-Informed Neural Network (PINN), fail due to optimization challenges, e.g., in multi-scale dynamic systems such as Kolmogorov flows.

Nikola Kovachki, Zongyi Li, Burigede Liu et al.

The classical development of neural networks has primarily focused on learning mappings between finite dimensional Euclidean spaces or finite sets. We propose a generalization of neural networks to learn operators, termed neural operators, that map between infinite dimensional function spaces. We formulate the neural operator as a composition of linear integral operators and nonlinear activation functions. We prove a universal approximation theorem for our proposed neural operator, showing that it can approximate any given nonlinear continuous operator. The proposed neural operators are also discretization-invariant, i.e., they share the same model parameters among different discretization of the underlying function spaces. Furthermore, we introduce four classes of efficient parameterization, viz., graph neural operators, multi-pole graph neural operators, low-rank neural operators, and Fourier neural operators. An important application for neural operators is learning surrogate maps for the solution operators of partial differential equations (PDEs). We consider standard PDEs such as the Burgers, Darcy subsurface flow, and the Navier-Stokes equations, and show that the proposed neural operators have superior performance compared to existing machine learning based methodologies, while being several orders of magnitude faster than conventional PDE solvers.

Zongyi Li, Miguel Liu-Schiaffini, Nikola Kovachki et al.

Chaotic systems are notoriously challenging to predict because of their sensitivity to perturbations and errors due to time stepping. Despite this unpredictable behavior, for many dissipative systems the statistics of the long term trajectories are governed by an invariant measure supported on a set, known as the global attractor; for many problems this set is finite dimensional, even if the state space is infinite dimensional. For Markovian systems, the statistical properties of long-term trajectories are uniquely determined by the solution operator that maps the evolution of the system over arbitrary positive time increments. In this work, we propose a machine learning framework to learn the underlying solution operator for dissipative chaotic systems, showing that the resulting learned operator accurately captures short-time trajectories and long-time statistical behavior. Using this framework, we are able to predict various statistics of the invariant measure for the turbulent Kolmogorov Flow dynamics with Reynolds numbers up to 5000.

Zongyi Li, Nikola Kovachki, Kamyar Azizzadenesheli et al.

The classical development of neural networks has primarily focused on learning mappings between finite-dimensional Euclidean spaces. Recently, this has been generalized to neural operators that learn mappings between function spaces. For partial differential equations (PDEs), neural operators directly learn the mapping from any functional parametric dependence to the solution. Thus, they learn an entire family of PDEs, in contrast to classical methods which solve one instance of the equation. In this work, we formulate a new neural operator by parameterizing the integral kernel directly in Fourier space, allowing for an expressive and efficient architecture. We perform experiments on Burgers' equation, Darcy flow, and Navier-Stokes equation. The Fourier neural operator is the first ML-based method to successfully model turbulent flows with zero-shot super-resolution. It is up to three orders of magnitude faster compared to traditional PDE solvers. Additionally, it achieves superior accuracy compared to previous learning-based solvers under fixed resolution.

Zongyi Li, Nikola Kovachki, Kamyar Azizzadenesheli et al.

One of the main challenges in using deep learning-based methods for simulating physical systems and solving partial differential equations (PDEs) is formulating physics-based data in the desired structure for neural networks. Graph neural networks (GNNs) have gained popularity in this area since graphs offer a natural way of modeling particle interactions and provide a clear way of discretizing the continuum models. However, the graphs constructed for approximating such tasks usually ignore long-range interactions due to unfavorable scaling of the computational complexity with respect to the number of nodes. The errors due to these approximations scale with the discretization of the system, thereby not allowing for generalization under mesh-refinement. Inspired by the classical multipole methods, we propose a novel multi-level graph neural network framework that captures interaction at all ranges with only linear complexity. Our multi-level formulation is equivalent to recursively adding inducing points to the kernel matrix, unifying GNNs with multi-resolution matrix factorization of the kernel. Experiments confirm our multi-graph network learns discretization-invariant solution operators to PDEs and can be evaluated in linear time.

Zongyi Li, Nikola Kovachki, Kamyar Azizzadenesheli et al.

The classical development of neural networks has been primarily for mappings between a finite-dimensional Euclidean space and a set of classes, or between two finite-dimensional Euclidean spaces. The purpose of this work is to generalize neural networks so that they can learn mappings between infinite-dimensional spaces (operators). The key innovation in our work is that a single set of network parameters, within a carefully designed network architecture, may be used to describe mappings between infinite-dimensional spaces and between different finite-dimensional approximations of those spaces. We formulate approximation of the infinite-dimensional mapping by composing nonlinear activation functions and a class of integral operators. The kernel integration is computed by message passing on graph networks. This approach has substantial practical consequences which we will illustrate in the context of mappings between input data to partial differential equations (PDEs) and their solutions. In this context, such learned networks can generalize among different approximation methods for the PDE (such as finite difference or finite element methods) and among approximations corresponding to different underlying levels of resolution and discretization. Experiments confirm that the proposed graph kernel network does have the desired properties and show competitive performance compared to the state of the art solvers.