Micro-scale mechanisms, such as inter-particle and particle-fluid interactions, govern the behaviour of granular systems. While particle-scale simulations provide detailed insights into these interactions, their computational cost is often prohibitive. Attended by researchers from both the granular materials (GM) and machine learning (ML) communities, a recent Lorentz Center Workshop on "Machine Learning for Discrete Granular Media" brought the ML community up to date with GM challenges. This position paper emerged from the workshop discussions. We define granular materials and identify seven key challenges that characterise their distinctive behaviour across various scales and regimes, ranging from gas-like to fluid-like and solid-like. Addressing these challenges is essential for developing robust and efficient digital twins for granular systems in various industrial applications. To showcase the potential of ML to the GM community, we present classical and emerging machine/deep learning techniques that have been, or could be, applied to granular materials. We reviewed sequence-based learning models for path-dependent constitutive behaviour, followed by encoder-decoder type models for representing high-dimensional data. We then explore graph neural networks and recent advances in neural operator learning. Lastly, we discuss model-order reduction and probabilistic learning techniques for high-dimensional parameterised systems, which are crucial for quantifying uncertainties arising from physics-based and data-driven models. We present a workflow aimed at unifying data structures and modelling pipelines and guiding readers through the selection, training, and deployment of ML surrogates for granular material simulations. Finally, we illustrate the workflow's practical use with two representative examples, focusing on granular materials in solid-like and fluid-like regimes.
We study the derivative-informed learning of nonlinear operators between infinite-dimensional separable Hilbert spaces by neural networks. Such operators can arise from the solution of partial differential equations (PDEs), and are used in many simulation-based outer-loop tasks in science and engineering, such as PDE-constrained optimization, Bayesian inverse problems, and optimal experimental design. In these settings, the neural network approximations can be used as surrogate models to accelerate the solution of the outer-loop tasks. However, since outer-loop tasks in infinite dimensions often require knowledge of the underlying geometry, the approximation accuracy of the operator's derivatives can also significantly impact the performance of the surrogate model. Motivated by this, we analyze the approximation errors of neural operators in Sobolev norms over infinite-dimensional Gaussian input measures. We focus on the reduced basis neural operator (RBNO), which uses linear encoders and decoders defined on dominant input/output subspaces spanned by reduced sets of orthonormal bases. To this end, we study two methods for generating the bases; principal component analysis (PCA) and derivative-informed subspaces (DIS), which use the dominant eigenvectors of the covariance of the data or the derivatives as the reduced bases, respectively. We then derive bounds for errors arising from both the dimension reduction and the latent neural network approximation, including the sampling errors associated with the empirical estimation of the PCA/DIS. Our analysis is validated on numerical experiments with elliptic PDEs, where our results show that bases informed by the map (i.e., DIS or output PCA) yield accurate reconstructions and generalization errors for both the operator and its derivatives, while input PCA may underperform unless ranks and training sample sizes are sufficiently large.
Multiscale problems are ubiquitous in physics. Numerical simulations of such problems by solving partial differential equations (PDEs) at high resolution are computationally too expensive for many-query scenarios, e.g., uncertainty quantification, remeshing applications, topology optimization, and so forth. This limitation has motivated the application of data-driven surrogate models, where the microscale computations are $\textit{substituted}$ with a surrogate, usually acting as a black-box mapping between macroscale quantities. These models offer significant speedups but struggle with incorporating microscale physical constraints, such as the balance of linear momentum and constitutive models. In this contribution, we propose Equilibrium Neural Operator (EquiNO) as a $\textit{complementary}$ physics-informed PDE surrogate for predicting microscale physics and compare it with variational physics-informed neural and operator networks. Our framework, applicable to the so-called multiscale FE$^{\,2}\,$ computations, introduces the FE-OL approach by integrating the finite element (FE) method with operator learning (OL). We apply the proposed FE-OL approach to quasi-static problems of solid mechanics. The results demonstrate that FE-OL can yield accurate solutions even when confronted with a restricted dataset during model development. Our results show that EquiNO achieves speedup factors exceeding 8000-fold compared to traditional methods and offers an optimal balance between data-driven and physics-based strategies.
Thermal analysis is crucial in three-dimensional integrated circuit (3D-IC) design due to increased power density and complex heat dissipation paths. Although operator learning frameworks such as DeepOHeat have demonstrated promising preliminary results in accelerating thermal simulation, they face critical limitations in prediction capability for multi-scale thermal patterns, training efficiency, and trustworthiness of results during design optimization. This paper presents DeepOHeat-v1, an enhanced physics-informed operator learning framework that addresses these challenges through three key innovations. First, we integrate Kolmogorov-Arnold Networks with learnable activation functions as trunk networks, enabling an adaptive representation of multi-scale thermal patterns. This approach achieves a $1.25\times$ and $6.29\times$ reduction in error in two representative test cases. Second, we introduce a separable training method that decomposes the basis function along the coordinate axes, achieving $62\times$ training speedup and $31\times$ GPU memory reduction in our baseline case, and enabling thermal analysis at resolutions previously infeasible due to GPU memory constraints. Third, we propose a confidence score to evaluate the trustworthiness of the predicted results, and further develop a hybrid optimization workflow that combines operator learning with finite difference (FD) using Generalized Minimal Residual (GMRES) method for incremental solution refinement, enabling efficient and trustworthy thermal optimization. Experimental results demonstrate that DeepOHeat-v1 achieves accuracy comparable to optimization using high-fidelity finite difference solvers, while speeding up the entire optimization process by $70.6\times$ in our test cases, effectively minimizing the peak temperature through optimal placement of heat-generating components.
Operator learning has emerged as a powerful tool in scientific computing for approximating mappings between infinite-dimensional function spaces. A primary application of operator learning is the development of surrogate models for the solution operators of partial differential equations (PDEs). These methods can also be used to develop black-box simulators to model system behavior from experimental data, even without a known mathematical model. In this article, we begin by formalizing operator learning as a function-to-function regression problem and review some recent developments in the field. We also discuss PDE-specific operator learning, outlining strategies for incorporating physical and mathematical constraints into architecture design and training processes. Finally, we end by highlighting key future directions such as active data collection and the development of rigorous uncertainty quantification frameworks.
In this work, we introduce implicit Finite Operator Learning (iFOL) for the continuous and parametric solution of partial differential equations (PDEs) on arbitrary geometries. We propose a physics-informed encoder-decoder network to establish the mapping between continuous parameter and solution spaces. The decoder constructs the parametric solution field by leveraging an implicit neural field network conditioned on a latent or feature code. Instance-specific codes are derived through a PDE encoding process based on the second-order meta-learning technique. In training and inference, a physics-informed loss function is minimized during the PDE encoding and decoding. iFOL expresses the loss function in an energy or weighted residual form and evaluates it using discrete residuals derived from standard numerical PDE methods. This approach results in the backpropagation of discrete residuals during both training and inference. iFOL features several key properties: (1) its unique loss formulation eliminates the need for the conventional encode-process-decode pipeline previously used in operator learning with conditional neural fields for PDEs; (2) it not only provides accurate parametric and continuous fields but also delivers solution-to-parameter gradients without requiring additional loss terms or sensitivity analysis; (3) it can effectively capture sharp discontinuities in the solution; and (4) it removes constraints on the geometry and mesh, making it applicable to arbitrary geometries and spatial sampling (zero-shot super-resolution capability). We critically assess these features and analyze the network's ability to generalize to unseen samples across both stationary and transient PDEs. The overall performance of the proposed method is promising, demonstrating its applicability to a range of challenging problems in computational mechanics.
The Koopman Operator Theory opens the door for application of rich linear systems theory for computationally efficient modeling and optimal control of nonlinear systems by providing a globally linear representation for complex nonlinear systems. However, methodologies for Koopman Operator discovery struggle with the dependency on the set of selected observable functions and meaningful uncertainty quantification. The primary objective of this work is to leverage Gaussian process regression (GPR) to develop a probabilistic Koopman linear model while removing the need for heuristic observable specification. In this work, we present inverted Gaussian process optimization based Koopman Operator learning (iGPK), an automatic differentiation-based approach to simultaneously learn the observable-operator combination. We show that the proposed iGPK method is robust to observation noise in the training data, while also providing good uncertainty quantification, such that the predicted distribution consistently encapsulates the ground truth, even for noisy training data.
Motivated by the rapidly growing field of mathematics for operator approximation with neural networks, we present a novel universal operator approximation theorem for a broad class of encoder-decoder architectures. In this study, we focus on approximating continuous operators in $\mathcal{C}(\mathcal{X}, \mathcal{Y})$, where $\mathcal{X}$ and $\mathcal{Y}$ are infinite-dimensional normed or metric spaces, and we consider uniform convergence on compact subsets of $\mathcal{X}$. Unlike standard results in the operator learning literature, we investigate the case where the approximating operator sequence can be chosen independently of the compact sets. Taking a topological perspective, we analyze different types of operator approximation and show that compact-set-independent approximation is a strictly stronger property in most relevant operator learning frameworks. To establish our results, we introduce a new approximation property tailored to encoder-decoder architectures, which enables us to prove a universal operator approximation theorem ensuring uniform convergence on every compact subset. This result unifies and extends existing universal operator approximation theorems for various encoder-decoder architectures, including classical DeepONets, BasisONets, special cases of MIONets, architectures based on frames and other related approaches.
Fatigue life characterizes the duration a material can function before failure under specific environmental conditions, and is traditionally assessed using stress-life (S-N) curves. While machine learning and deep learning offer promising results for fatigue life prediction, they face the overfitting challenge because of the small size of fatigue experimental data in specific materials. To address this challenge, we propose, DeepOFormer, by formulating S-N curve prediction as an operator learning problem. DeepOFormer improves the deep operator learning framework with a transformer-based encoder and a mean L2 relative error loss function. We also consider Stussi, Weibull, and Pascual and Meeker (PM) features as domain-informed features. These features are motivated by empirical fatigue models. To evaluate the performance of our DeepOFormer, we compare it with different deep learning models and XGBoost on a dataset with 54 S-N curves of aluminum alloys. With seven different aluminum alloys selected for testing, our DeepOFormer achieves an R2 of 0.9515, a mean absolute error of 0.2080, and a mean relative error of 0.5077, significantly outperforming state-of-the-art deep/machine learning methods including DeepONet, TabTransformer, and XGBoost, etc. The results highlight that our Deep0Former integrating with domain-informed features substantially improves prediction accuracy and generalization capabilities for fatigue life prediction in aluminum alloys.
Koopman operator theory is a popular candidate for data-driven modeling because it provides a global linearization representation for nonlinear dynamical systems. However, existing Koopman operator-based methods suffer from shortcomings in constructing the well-behaved observable function and its inverse and are inefficient enough when dealing with partial differential equations (PDEs). To address these issues, this paper proposes the Invertible Koopman Neural Operator (IKNO), a novel data-driven modeling approach inspired by the Koopman operator theory and neural operator. IKNO leverages an Invertible Neural Network to parameterize observable function and its inverse simultaneously under the same learnable parameters, explicitly guaranteeing the reconstruction relation, thus eliminating the dependency on the reconstruction loss, which is an essential improvement over the original Koopman Neural Operator (KNO). The structured linear matrix inspired by the Koopman operator theory is parameterized to learn the evolution of observables' low-frequency modes in the frequency space rather than directly in the observable space, sustaining IKNO is resolution-invariant like other neural operators. Moreover, with preprocessing such as interpolation and dimension expansion, IKNO can be extended to operator learning tasks defined on non-Cartesian domains. We fully support the above claims based on rich numerical and real-world examples and demonstrate the effectiveness of IKNO and superiority over other neural operators.
Classically, to solve differential equation problems, it is necessary to specify sufficient initial and/or boundary conditions so as to allow the existence of a unique solution. Well-posedness of differential equation problems thus involves studying the existence and uniqueness of solutions, and their dependence to such pre-specified conditions. However, in part due to mathematical necessity, these conditions are usually specified "to arbitrary precision" only on (appropriate portions of) the boundary of the space-time domain. This does not mirror how data acquisition is performed in realistic situations, where one may observe entire "patches" of solution data at arbitrary space-time locations; alternatively one might have access to more than one solutions stemming from the same differential operator. In our short work, we demonstrate how standard tools from machine and manifold learning can be used to infer, in a data driven manner, certain well-posedness features of differential equation problems, for initial/boundary condition combinations under which rigorous existence/uniqueness theorems are not known. Our study naturally combines a data assimilation perspective with an operator-learning one.
This work studies the sampling complexity of learning with ReLU neural networks and neural operators. For mappings belonging to relevant approximation spaces, we derive upper bounds on the best-possible convergence rate of any learning algorithm, with respect to the number of samples. In the finite-dimensional case, these bounds imply a gap between the parametric and sampling complexities of learning, known as the \emph{theory-to-practice gap}. In this work, a unified treatment of the theory-to-practice gap is achieved in a general $L^p$-setting, while at the same time improving available bounds in the literature. Furthermore, based on these results the theory-to-practice gap is extended to the infinite-dimensional setting of operator learning. Our results apply to Deep Operator Networks and integral kernel-based neural operators, including the Fourier neural operator. We show that the best-possible convergence rate in a Bochner $L^p$-norm is bounded by Monte-Carlo rates of order $1/p$.
Physics-informed machine learning provides an approach to combining data and governing physics laws for solving complex partial differential equations (PDEs). However, efficiently solving PDEs with varying parameters and changing initial conditions and boundary conditions (ICBCs) with theoretical guarantees remains an open challenge. We propose a hybrid framework that uses a neural network to learn B-spline control points to approximate solutions to PDEs with varying system and ICBC parameters. The proposed network can be trained efficiently as one can directly specify ICBCs without imposing losses, calculate physics-informed loss functions through analytical formulas, and requires only learning the weights of B-spline functions as opposed to both weights and basis as in traditional neural operator learning methods. We provide theoretical guarantees that the proposed B-spline networks serve as universal approximators for the set of solutions of PDEs with varying ICBCs under mild conditions and establish bounds on the generalization errors in physics-informed learning. We also demonstrate in experiments that the proposed B-spline network can solve problems with discontinuous ICBCs and outperforms existing methods, and is able to learn solutions of 3D dynamics with diverse initial conditions.
Accurate traffic flow estimation and prediction are critical for the efficient management of transportation systems, particularly under increasing urbanization. Traditional methods relying on static sensors often suffer from limited spatial coverage, while probe vehicles provide richer, albeit sparse and irregular data. This work introduces ON-Traffic, a novel deep operator Network and a receding horizon learning-based framework tailored for online estimation of spatio-temporal traffic state along with quantified uncertainty by using measurements from moving probe vehicles and downstream boundary inputs. Our framework is evaluated in both numerical and simulation datasets, showcasing its ability to handle irregular, sparse input data, adapt to time-shifted scenarios, and provide well-calibrated uncertainty estimates. The results demonstrate that the model captures complex traffic phenomena, including shockwaves and congestion propagation, while maintaining robustness to noise and sensor dropout. These advancements present a significant step toward online, adaptive traffic management systems.
In this work, we develop a method for uncertainty quantification in deep operator networks (DeepONets) using predictive uncertainty estimates calibrated to model errors observed during training. The uncertainty framework operates using a single network, in contrast to existing ensemble approaches, and introduces minimal overhead during training and inference. We also introduce an optimized implementation for DeepONet inference (reducing evaluation times by a factor of five) to provide models well-suited for real-time applications. We evaluate the uncertainty-equipped models on a series of partial differential equation (PDE) problems, and show that the model predictions are unbiased, non-skewed, and accurately reproduce solutions to the PDEs. To assess how well the models generalize, we evaluate the network predictions and uncertainty estimates on in-distribution and out-of-distribution test datasets. We find the predictive uncertainties accurately reflect the observed model errors over a range of problems with varying complexity; simpler out-of-distribution examples are assigned low uncertainty estimates, consistent with the observed errors, while more complex out-of-distribution examples are properly assigned higher uncertainties. We also provide a statistical analysis of the predictive uncertainties and verify that these estimates are well-aligned with the observed error distributions at the tail-end of training. Finally, we demonstrate how predictive uncertainties can be used within an active learning framework to yield improvements in accuracy and data-efficiency for outer-loop optimization procedures.
In representation learning, uniformity refers to the uniform feature distribution in the latent space (i.e., unit hypersphere). Previous work has shown that improving uniformity contributes to the learning of under-represented classes. However, most of the previous work focused on classification; the representation space of imbalanced regression remains unexplored. Classification-based methods are not suitable for regression tasks because they cluster features into distinct groups without considering the continuous and ordered nature essential for regression. In a geometric aspect, we uniquely focus on ensuring uniformity in the latent space for imbalanced regression through two key losses: enveloping and homogeneity. The enveloping loss encourages the induced trace to uniformly occupy the surface of a hypersphere, while the homogeneity loss ensures smoothness, with representations evenly spaced at consistent intervals. Our method integrates these geometric principles into the data representations via a Surrogate-driven Representation Learning (SRL) framework. Experiments with real-world regression and operator learning tasks highlight the importance of uniformity in imbalanced regression and validate the efficacy of our geometry-based loss functions.
Deep operator networks (DeepONets) represent a powerful class of data-driven methods for operator learning, demonstrating strong approximation capabilities for a wide range of linear and nonlinear operators. They have shown promising performance in learning operators that govern partial differential equations (PDEs), including diffusion-reaction systems and Burgers' equations. However, the accuracy of DeepONets is often constrained by computational limitations and optimization challenges inherent in training deep neural networks. Furthermore, the computational cost associated with training these networks is typically very high. To address these challenges, we leverage randomized neural networks (RaNNs), in which the parameters of the hidden layers remain fixed following random initialization. RaNNs compute the output layer parameters using the least-squares method, significantly reducing training time and mitigating optimization errors. In this work, we integrate DeepONets with RaNNs to propose RaNN-DeepONets, a hybrid architecture designed to balance accuracy and efficiency. Furthermore, to mitigate the need for extensive data preparation, we introduce the concept of physics-informed RaNN-DeepONets. Instead of relying on data generated through other time-consuming numerical methods, we incorporate PDE information directly into the training process. We evaluate the proposed model on three benchmark PDE problems: diffusion-reaction dynamics, Burgers' equation, and the Darcy flow problem. Through these tests, we assess its ability to learn nonlinear operators with varying input types. When compared to the standard DeepONet framework, RaNN-DeepONets achieves comparable accuracy while reducing computational costs by orders of magnitude. These results highlight the potential of RaNN-DeepONets as an efficient alternative for operator learning in PDE-based systems.
Operator learning is the approximation of operators between infinite dimensional Banach spaces using machine learning approaches. While most progress in this area has been driven by variants of deep neural networks such as the Deep Operator Network and Fourier Neural Operator, the theoretical guarantees are often in the form of a universal approximation property. However, the existence theorems do not guarantee that an accurate operator network is obtainable in practice. Motivated by the recent kernel-based operator learning framework, we propose a random feature operator learning method with theoretical guarantees and error bounds. The random feature method can be viewed as a randomized approximation of a kernel method, which significantly reduces the computation requirements for training. We provide a generalization error analysis for our proposed random feature operator learning method along with comprehensive numerical results. Compared to kernel-based method and neural network methods, the proposed method can obtain similar or better test errors across benchmarks examples with significantly reduced training times. An additional advantages it that our implementation is simple and does require costly computational resources, such as GPU.
In recent years, deep learning for modeling physical phenomena which can be described by partial differential equations (PDEs) have received significant attention. For example, for learning Hamiltonian mechanics, methods based on deep neural networks such as Hamiltonian Neural Networks (HNNs) and their variants have achieved progress. However, existing methods typically depend on the discretization of data, and the determination of required differential operators is often necessary. Instead, in this work, we propose an operator learning approach for modeling wave equations. In particular, we present a method to compute the variational derivatives that are needed to formulate the equations using the automatic differentiation algorithm. The experiments demonstrated that the proposed method is able to learn the operator that defines the Hamiltonian density of waves from data with unspecific discretization without determination of the differential operators.
Modelling complex multiphysics systems governed by nonlinear and strongly coupled partial differential equations (PDEs) is a cornerstone in computational science and engineering. However, it remains a formidable challenge for traditional numerical solvers due to high computational cost, making them impractical for large-scale applications. Neural operators' reliance on data-driven training limits their applicability in real-world scenarios, as data is often scarce or expensive to obtain. Here, we propose a novel paradigm, physics-informed parallel neural operator (PIPNO), a scalable and unsupervised learning framework that enables data-free PDE modelling by leveraging only governing physical laws. The parallel kernel integration design, incorporating ensemble learning, significantly enhances both compatibility and computational efficiency, enabling scalable operator learning for nonlinear and strongly coupled PDEs. PIPNO efficiently captures nonlinear operator mappings across diverse physics, including geotechnical engineering, material science, electromagnetism, quantum mechanics, and fluid dynamics. The proposed method achieves high-fidelity and rapid predictions, outperforming existing operator learning approaches in modelling nonlinear and strongly coupled multiphysics systems. Therefore, PIPNO offers a powerful alternative to conventional solvers, broadening the applicability of neural operators for multiphysics modelling while ensuring efficiency, robustness, and scalability.