Sifan Wang

Arka Daw, Jie Bu, Sifan Wang et al.

Despite the success of physics-informed neural networks (PINNs) in approximating partial differential equations (PDEs), PINNs can sometimes fail to converge to the correct solution in problems involving complicated PDEs. This is reflected in several recent studies on characterizing the "failure modes" of PINNs, although a thorough understanding of the connection between PINN failure modes and sampling strategies is missing. In this paper, we provide a novel perspective of failure modes of PINNs by hypothesizing that training PINNs relies on successful "propagation" of solution from initial and/or boundary condition points to interior points. We show that PINNs with poor sampling strategies can get stuck at trivial solutions if there are propagation failures, characterized by highly imbalanced PDE residual fields. To mitigate propagation failures, we propose a novel Retain-Resample-Release sampling (R3) algorithm that can incrementally accumulate collocation points in regions of high PDE residuals with little to no computational overhead. We provide an extension of R3 sampling to respect the principle of causality while solving time-dependent PDEs. We theoretically analyze the behavior of R3 sampling and empirically demonstrate its efficacy and efficiency in comparison with baselines on a variety of PDE problems.

Sifan Wang, Hanwen Wang, Jacob H. Seidman et al.

Continuous neural representations have recently emerged as a powerful and flexible alternative to classical discretized representations of signals. However, training them to capture fine details in multi-scale signals is difficult and computationally expensive. Here we propose random weight factorization as a simple drop-in replacement for parameterizing and initializing conventional linear layers in coordinate-based multi-layer perceptrons (MLPs) that significantly accelerates and improves their training. We show how this factorization alters the underlying loss landscape and effectively enables each neuron in the network to learn using its own self-adaptive learning rate. This not only helps with mitigating spectral bias, but also allows networks to quickly recover from poor initializations and reach better local minima. We demonstrate how random weight factorization can be leveraged to improve the training of neural representations on a variety of tasks, including image regression, shape representation, computed tomography, inverse rendering, solving partial differential equations, and learning operators between function spaces.

Zhiwei Fang, Sifan Wang, Paris Perdikaris

Recently deep learning surrogates and neural operators have shown promise in solving partial differential equations (PDEs). However, they often require a large amount of training data and are limited to bounded domains. In this work, we present a novel physics-informed neural operator method to solve parametrized boundary value problems without labeled data. By reformulating the PDEs into boundary integral equations (BIEs), we can train the operator network solely on the boundary of the domain. This approach reduces the number of required sample points from $O(N^d)$ to $O(N^{d-1})$, where $d$ is the domain's dimension, leading to a significant acceleration of the training process. Additionally, our method can handle unbounded problems, which are unattainable for existing physics-informed neural networks (PINNs) and neural operators. Our numerical experiments show the effectiveness of parametrized complex geometries and unbounded problems.

Zhiwei Fang, Sifan Wang, Paris Perdikaris

While the popularity of physics-informed neural networks (PINNs) is steadily rising, to this date, PINNs have not been successful in simulating multi-scale and singular perturbation problems. In this work, we present a new training paradigm referred to as "gradient boosting" (GB), which significantly enhances the performance of physics informed neural networks (PINNs). Rather than learning the solution of a given PDE using a single neural network directly, our algorithm employs a sequence of neural networks to achieve a superior outcome. This approach allows us to solve problems presenting great challenges for traditional PINNs. Our numerical experiments demonstrate the effectiveness of our algorithm through various benchmarks, including comparisons with finite element methods and PINNs. Furthermore, this work also unlocks the door to employing ensemble learning techniques in PINNs, providing opportunities for further improvement in solving PDEs.

Sifan Wang, Tong-Rui Liu, Shyam Sankaran et al.

Heterogeneous materials, crucial in various engineering applications, exhibit complex multiscale behavior, which challenges the effectiveness of traditional computational methods. In this work, we introduce the Micromechanics Transformer ({\em Micrometer}), an artificial intelligence (AI) framework for predicting the mechanical response of heterogeneous materials, bridging the gap between advanced data-driven methods and complex solid mechanics problems. Trained on a large-scale high-resolution dataset of 2D fiber-reinforced composites, Micrometer can achieve state-of-the-art performance in predicting microscale strain fields across a wide range of microstructures, material properties under any loading conditions and We demonstrate the accuracy and computational efficiency of Micrometer through applications in computational homogenization and multiscale modeling, where Micrometer achieves 1\% error in predicting macroscale stress fields while reducing computational time by up to two orders of magnitude compared to conventional numerical solvers. We further showcase the adaptability of the proposed model through transfer learning experiments on new materials with limited data, highlighting its potential to tackle diverse scenarios in mechanical analysis of solid materials. Our work represents a significant step towards AI-driven innovation in computational solid mechanics, addressing the limitations of traditional numerical methods and paving the way for more efficient simulations of heterogeneous materials across various industrial applications.

Shunyuan Mao, Ruobing Dong, Kwang Moo Yi et al.

We introduce Disk2Planet, a machine learning-based tool to infer key parameters in disk-planet systems from observed protoplanetary disk structures. Disk2Planet takes as input the disk structures in the form of two-dimensional density and velocity maps, and outputs disk and planet properties, that is, the Shakura--Sunyaev viscosity, the disk aspect ratio, the planet--star mass ratio, and the planet's radius and azimuth. We integrate the Covariance Matrix Adaptation Evolution Strategy (CMA--ES), an evolutionary algorithm tailored for complex optimization problems, and the Protoplanetary Disk Operator Network (PPDONet), a neural network designed to predict solutions of disk--planet interactions. Our tool is fully automated and can retrieve parameters in one system in three minutes on an Nvidia A100 graphics processing unit. We empirically demonstrate that our tool achieves percent-level or higher accuracy, and is able to handle missing data and unknown levels of noise.

Sifan Wang, Bowen Li, Yuhan Chen et al.

While physics-informed neural networks (PINNs) have become a popular deep learning framework for tackling forward and inverse problems governed by partial differential equations (PDEs), their performance is known to degrade when larger and deeper neural network architectures are employed. Our study identifies that the root of this counter-intuitive behavior lies in the use of multi-layer perceptron (MLP) architectures with non-suitable initialization schemes, which result in poor trainablity for the network derivatives, and ultimately lead to an unstable minimization of the PDE residual loss. To address this, we introduce Physics-informed Residual Adaptive Networks (PirateNets), a novel architecture that is designed to facilitate stable and efficient training of deep PINN models. PirateNets leverage a novel adaptive residual connection, which allows the networks to be initialized as shallow networks that progressively deepen during training. We also show that the proposed initialization scheme allows us to encode appropriate inductive biases corresponding to a given PDE system into the network architecture. We provide comprehensive empirical evidence showing that PirateNets are easier to optimize and can gain accuracy from considerably increased depth, ultimately achieving state-of-the-art results across various benchmarks. All code and data accompanying this manuscript will be made publicly available at \url{https://github.com/PredictiveIntelligenceLab/jaxpi}.

Sifan Wang, Zehao Dou, Tong-Rui Liu et al.

Recent advances in generative modeling -- particularly diffusion models and flow matching -- have achieved remarkable success in synthesizing discrete data such as images and videos. However, adapting these models to physical applications remains challenging, as the quantities of interest are continuous functions governed by complex physical laws. Here, we introduce $\textbf{FunDiff}$, a novel framework for generative modeling in function spaces. FunDiff combines a latent diffusion process with a function autoencoder architecture to handle input functions with varying discretizations, generate continuous functions evaluable at arbitrary locations, and seamlessly incorporate physical priors. These priors are enforced through architectural constraints or physics-informed loss functions, ensuring that generated samples satisfy fundamental physical laws. We theoretically establish minimax optimality guarantees for density estimation in function spaces, showing that diffusion-based estimators achieve optimal convergence rates under suitable regularity conditions. We demonstrate the practical effectiveness of FunDiff across diverse applications in fluid dynamics and solid mechanics. Empirical results show that our method generates physically consistent samples with high fidelity to the target distribution and exhibits robustness to noisy and low-resolution data. Code and datasets are publicly available at https://github.com/sifanexisted/fundiff.

Zhikai Wu, Sifan Wang, Shiyang Zhang et al.

Operator learning for time-dependent partial differential equations (PDEs) has seen rapid progress in recent years, enabling efficient approximation of complex spatiotemporal dynamics. However, most existing methods rely on fixed time step sizes during rollout, which limits their ability to adapt to varying temporal complexity and often leads to error accumulation. Here, we propose the Time-Adaptive Transformer with Neural Taylor Expansion (TANTE), a novel operator-learning framework that produces continuous-time predictions with adaptive step sizes. TANTE predicts future states by performing a Taylor expansion at the current state, where neural networks learn both the higher-order temporal derivatives and the local radius of convergence. This allows the model to dynamically adjust its rollout based on the local behavior of the solution, thereby reducing cumulative error and improving computational efficiency. We demonstrate the effectiveness of TANTE across a wide range of PDE benchmarks, achieving superior accuracy and adaptability compared to fixed-step baselines, delivering accuracy gains of 60-80 % and speed-ups of 30-40 % at inference time. The code is publicly available at https://github.com/zwu88/TANTE for transparency and reproducibility.

Shunyuan Mao, Ruobing Dong, Lu Lu et al.

We develop a tool, which we name Protoplanetary Disk Operator Network (PPDONet), that can predict the solution of disk-planet interactions in protoplanetary disks in real-time. We base our tool on Deep Operator Networks (DeepONets), a class of neural networks capable of learning non-linear operators to represent deterministic and stochastic differential equations. With PPDONet we map three scalar parameters in a disk-planet system -- the Shakura \& Sunyaev viscosity $α$, the disk aspect ratio $h_\mathrm{0}$, and the planet-star mass ratio $q$ -- to steady-state solutions of the disk surface density, radial velocity, and azimuthal velocity. We demonstrate the accuracy of the PPDONet solutions using a comprehensive set of tests. Our tool is able to predict the outcome of disk-planet interaction for one system in less than a second on a laptop. A public implementation of PPDONet is available at \url{https://github.com/smao-astro/PPDONet}.

Sifan Wang, Hanwen Wang, Paris Perdikaris

Operator learning techniques have recently emerged as a powerful tool for learning maps between infinite-dimensional Banach spaces. Trained under appropriate constraints, they can also be effective in learning the solution operator of partial differential equations (PDEs) in an entirely self-supervised manner. In this work we analyze the training dynamics of deep operator networks (DeepONets) through the lens of Neural Tangent Kernel (NTK) theory, and reveal a bias that favors the approximation of functions with larger magnitudes. To correct this bias we propose to adaptively re-weight the importance of each training example, and demonstrate how this procedure can effectively balance the magnitude of back-propagated gradients during training via gradient descent. We also propose a novel network architecture that is more resilient to vanishing gradient pathologies. Taken together, our developments provide new insights into the training of DeepONets and consistently improve their predictive accuracy by a factor of 10-50x, demonstrated in the challenging setting of learning PDE solution operators in the absence of paired input-output observations. All code and data accompanying this manuscript are publicly available at \url{https://github.com/PredictiveIntelligenceLab/ImprovedDeepONets.}

Sifan Wang, Hanwen Wang, Paris Perdikaris

Deep operator networks (DeepONets) are receiving increased attention thanks to their demonstrated capability to approximate nonlinear operators between infinite-dimensional Banach spaces. However, despite their remarkable early promise, they typically require large training data-sets consisting of paired input-output observations which may be expensive to obtain, while their predictions may not be consistent with the underlying physical principles that generated the observed data. In this work, we propose a novel model class coined as physics-informed DeepONets, which introduces an effective regularization mechanism for biasing the outputs of DeepOnet models towards ensuring physical consistency. This is accomplished by leveraging automatic differentiation to impose the underlying physical laws via soft penalty constraints during model training. We demonstrate that this simple, yet remarkably effective extension can not only yield a significant improvement in the predictive accuracy of DeepOnets, but also greatly reduce the need for large training data-sets. To this end, a remarkable observation is that physics-informed DeepONets are capable of solving parametric partial differential equations (PDEs) without any paired input-output observations, except for a set of given initial or boundary conditions. We illustrate the effectiveness of the proposed framework through a series of comprehensive numerical studies across various types of PDEs. Strikingly, a trained physics informed DeepOnet model can predict the solution of $\mathcal{O}(10^3)$ time-dependent PDEs in a fraction of a second -- up to three orders of magnitude faster compared a conventional PDE solver. The data and code accompanying this manuscript are publicly available at \url{https://github.com/PredictiveIntelligenceLab/Physics-informed-DeepONets}.

Sifan Wang, Hanwen Wang, Paris Perdikaris

Physics-informed neural networks (PINNs) are demonstrating remarkable promise in integrating physical models with gappy and noisy observational data, but they still struggle in cases where the target functions to be approximated exhibit high-frequency or multi-scale features. In this work we investigate this limitation through the lens of Neural Tangent Kernel (NTK) theory and elucidate how PINNs are biased towards learning functions along the dominant eigen-directions of their limiting NTK. Using this observation, we construct novel architectures that employ spatio-temporal and multi-scale random Fourier features, and justify how such coordinate embedding layers can lead to robust and accurate PINN models. Numerical examples are presented for several challenging cases where conventional PINN models fail, including wave propagation and reaction-diffusion dynamics, illustrating how the proposed methods can be used to effectively tackle both forward and inverse problems involving partial differential equations with multi-scale behavior. All code an data accompanying this manuscript will be made publicly available at \url{https://github.com/PredictiveIntelligenceLab/MultiscalePINNs}.

Sifan Wang, Xinling Yu, Paris Perdikaris

Physics-informed neural networks (PINNs) have lately received great attention thanks to their flexibility in tackling a wide range of forward and inverse problems involving partial differential equations. However, despite their noticeable empirical success, little is known about how such constrained neural networks behave during their training via gradient descent. More importantly, even less is known about why such models sometimes fail to train at all. In this work, we aim to investigate these questions through the lens of the Neural Tangent Kernel (NTK); a kernel that captures the behavior of fully-connected neural networks in the infinite width limit during training via gradient descent. Specifically, we derive the NTK of PINNs and prove that, under appropriate conditions, it converges to a deterministic kernel that stays constant during training in the infinite-width limit. This allows us to analyze the training dynamics of PINNs through the lens of their limiting NTK and find a remarkable discrepancy in the convergence rate of the different loss components contributing to the total training error. To address this fundamental pathology, we propose a novel gradient descent algorithm that utilizes the eigenvalues of the NTK to adaptively calibrate the convergence rate of the total training error. Finally, we perform a series of numerical experiments to verify the correctness of our theory and the practical effectiveness of the proposed algorithms. The data and code accompanying this manuscript are publicly available at \url{https://github.com/PredictiveIntelligenceLab/PINNsNTK}.

Sifan Wang, Paris Perdikaris

Free boundary problems appear naturally in numerous areas of mathematics, science and engineering. These problems present a great computational challenge because they necessitate numerical methods that can yield an accurate approximation of free boundaries and complex dynamic interfaces. In this work, we propose a multi-network model based on physics-informed neural networks to tackle a general class of forward and inverse free boundary problems called Stefan problems. Specifically, we approximate the unknown solution as well as any moving boundaries by two deep neural networks. Besides, we formulate a new type of inverse Stefan problems that aim to reconstruct the solution and free boundaries directly from sparse and noisy measurements. We demonstrate the effectiveness of our approach in a series of benchmarks spanning different types of Stefan problems, and illustrate how the proposed framework can accurately recover solutions of partial differential equations with moving boundaries and dynamic interfaces. All code and data accompanying this manuscript are publicly available at \url{https://github.com/PredictiveIntelligenceLab/DeepStefan}.

Sifan Wang, Yujun Teng, Paris Perdikaris

The widespread use of neural networks across different scientific domains often involves constraining them to satisfy certain symmetries, conservation laws, or other domain knowledge. Such constraints are often imposed as soft penalties during model training and effectively act as domain-specific regularizers of the empirical risk loss. Physics-informed neural networks is an example of this philosophy in which the outputs of deep neural networks are constrained to approximately satisfy a given set of partial differential equations. In this work we review recent advances in scientific machine learning with a specific focus on the effectiveness of physics-informed neural networks in predicting outcomes of physical systems and discovering hidden physics from noisy data. We will also identify and analyze a fundamental mode of failure of such approaches that is related to numerical stiffness leading to unbalanced back-propagated gradients during model training. To address this limitation we present a learning rate annealing algorithm that utilizes gradient statistics during model training to balance the interplay between different terms in composite loss functions. We also propose a novel neural network architecture that is more resilient to such gradient pathologies. Taken together, our developments provide new insights into the training of constrained neural networks and consistently improve the predictive accuracy of physics-informed neural networks by a factor of 50-100x across a range of problems in computational physics. All code and data accompanying this manuscript are publicly available at \url{https://github.com/PredictiveIntelligenceLab/GradientPathologiesPINNs}.

Sifan Wang, Jacob H Seidman, Shyam Sankaran et al.

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.

Sifan Wang, Shyam Sankaran, Xiantao Fan et al.

Turbulent fluid flows are among the most computationally demanding problems in science, requiring enormous computational resources that become prohibitive at high flow speeds. Physics-informed neural networks (PINNs) represent a radically different approach that trains neural networks directly from physical equations rather than data, offering the potential for continuous, mesh-free solutions. Here we show that appropriately designed PINNs can successfully simulate fully turbulent flows in both two and three dimensions, directly learning solutions to the fundamental fluid equations without traditional computational grids or training data. Our approach combines several algorithmic innovations including adaptive network architectures, causal training, and advanced optimization methods to overcome the inherent challenges of learning chaotic dynamics. Through rigorous validation on challenging turbulence problems, we demonstrate that PINNs accurately reproduce key flow statistics including energy spectra, kinetic energy, enstrophy, and Reynolds stresses. Our results demonstrate that neural equation solvers can handle complex chaotic systems, opening new possibilities for continuous turbulence modeling that transcends traditional computational limitations.

Shunyuan Mao, Weiqi Wang, Sifan Wang et al.

Accretion disks are ubiquitous in astrophysics, appearing in diverse environments from planet-forming systems to X-ray binaries and active galactic nuclei. Traditionally, modeling their dynamics requires computationally intensive (magneto)hydrodynamic simulations. Recently, Physics-Informed Neural Networks (PINNs) have emerged as a promising alternative. This approach trains neural networks directly on physical laws without requiring data. We for the first time demonstrate PINNs for solving the two-dimensional, time-dependent hydrodynamics of non-self-gravitating accretion disks. Our models provide solutions at arbitrary times and locations within the training domain, and successfully reproduce key physical phenomena, including the excitation and propagation of spiral density waves and gap formation from disk-companion interactions. Notably, the boundary-free approach enabled by PINNs naturally eliminates the spurious wave reflections at disk edges, which are challenging to suppress in numerical simulations. These results highlight how advanced machine learning techniques can enable physics-driven, data-free modeling of complex astrophysical systems, potentially offering an alternative to traditional numerical simulations in the future.

Sifan Wang, Mohamed Aziz Bhouri, Paris Perdikaris

Design and optimal control problems are among the fundamental, ubiquitous tasks we face in science and engineering. In both cases, we aim to represent and optimize an unknown (black-box) function that associates a performance/outcome to a set of controllable variables through an experiment. In cases where the experimental dynamics can be described by partial differential equations (PDEs), such problems can be mathematically translated into PDE-constrained optimization tasks, which quickly become intractable as the number of control variables and the cost of experiments increases. In this work we leverage physics-informed deep operator networks (DeepONets) -- a self-supervised framework for learning the solution operator of parametric PDEs -- to build fast and differentiable surrogates for rapidly solving PDE-constrained optimization problems, even in the absence of any paired input-output training data. The effectiveness of the proposed framework will be demonstrated across different applications involving continuous functions as control or design variables, including time-dependent optimal control of heat transfer, and drag minimization of obstacles in Stokes flow. In all cases, we observe that DeepONets can minimize high-dimensional cost functionals in a matter of seconds, yielding a significant speed up compared to traditional adjoint PDE solvers that are typically costly and limited to relatively low-dimensional control/design parametrizations.

Sifan Wang, Paris Perdikaris

Ordinary and partial differential equations (ODEs/PDEs) play a paramount role in analyzing and simulating complex dynamic processes across all corners of science and engineering. In recent years machine learning tools are aspiring to introduce new effective ways of simulating PDEs, however existing approaches are not able to reliably return stable and accurate predictions across long temporal horizons. We aim to address this challenge by introducing an effective framework for learning infinite-dimensional operators that map random initial conditions to associated PDE solutions within a short time interval. Such latent operators can be parametrized by deep neural networks that are trained in an entirely self-supervised manner without requiring any paired input-output observations. Global long-time predictions across a range of initial conditions can be then obtained by iteratively evaluating the trained model using each prediction as the initial condition for the next evaluation step. This introduces a new approach to temporal domain decomposition that is shown to be effective in performing accurate long-time simulations for a wide range of parametric ODE and PDE systems, from wave propagation, to reaction-diffusion dynamics and stiff chemical kinetics, all at a fraction of the computational cost needed by classical numerical solvers.