In science and engineering, machine learning techniques are increasingly successful in physical systems modeling (predicting future states of physical systems). Effectively integrating PDE loss as a constraint of system transition can improve the model's prediction by overcoming generalization issues due to data scarcity, especially when data acquisition is costly. However, in many real-world scenarios, due to sensor limitations, the data we can obtain is often only partial observation, making the calculation of PDE loss seem to be infeasible, as the PDE loss heavily relies on high-resolution states. We carefully study this problem and propose a novel framework named Re-enable PDE Loss under Partial Observation (RPLPO). The key idea is that although enabling PDE loss to constrain system transition solely is infeasible, we can re-enable PDE loss by reconstructing the learnable high-resolution state and constraining system transition simultaneously. Specifically, RPLPO combines an encoding module for reconstructing learnable high-resolution states with a transition module for predicting future states. The two modules are jointly trained by data and PDE loss. We conduct experiments in various physical systems to demonstrate that RPLPO has significant improvement in generalization, even when observation is sparse, irregular, noisy, and PDE is inaccurate.

Simulating and controlling physical systems described by partial differential equations (PDEs) are crucial tasks across science and engineering. Recently, diffusion generative models have emerged as a competitive class of methods for these tasks due to their ability to capture long-term dependencies and model high-dimensional states. However, diffusion models typically struggle with handling system states with abrupt changes and generalizing to higher resolutions. In this work, we propose Wavelet Diffusion Neural Operator (WDNO), a novel PDE simulation and control framework that enhances the handling of these complexities. WDNO comprises two key innovations. Firstly, WDNO performs diffusion-based generative modeling in the wavelet domain for the entire trajectory to handle abrupt changes and long-term dependencies effectively. Secondly, to address the issue of poor generalization across different resolutions, which is one of the fundamental tasks in modeling physical systems, we introduce multi-resolution training. We validate WDNO on five physical systems, including 1D advection equation, three challenging physical systems with abrupt changes (1D Burgers' equation, 1D compressible Navier-Stokes equation and 2D incompressible fluid), and a real-world dataset ERA5, which demonstrates superior performance on both simulation and control tasks over state-of-the-art methods, with significant improvements in long-term and detail prediction accuracy. Remarkably, in the challenging context of the 2D high-dimensional and indirect control task aimed at reducing smoke leakage, WDNO reduces the leakage by 78% compared to the second-best baseline. The code can be found at https://github.com/AI4Science-WestlakeU/wdno.git.

The application of deep learning for partial differential equation (PDE)-constrained control is gaining increasing attention. However, existing methods rarely consider safety requirements crucial in real-world applications. To address this limitation, we propose Safe Diffusion Models for PDE Control (SafeDiffCon), which introduce the uncertainty quantile as model uncertainty quantification to achieve optimal control under safety constraints through both post-training and inference phases. Firstly, our approach post-trains a pre-trained diffusion model to generate control sequences that better satisfy safety constraints while achieving improved control objectives via a reweighted diffusion loss, which incorporates the uncertainty quantile estimated using conformal prediction. Secondly, during inference, the diffusion model dynamically adjusts both its generation process and parameters through iterative guidance and fine-tuning, conditioned on control targets while simultaneously integrating the estimated uncertainty quantile. We evaluate SafeDiffCon on three control tasks: 1D Burgers’ equation, 2D incompressible fluid, and controlled nuclear fusion problem. Results demonstrate that SafeDiffCon is the only method that satisfies all safety constraints, whereas other classical and deep learning baselines fail. Furthermore, while adhering to safety constraints, SafeDiffCon achieves the best control performance. The code can be found at https://github.com/AI4Science-WestlakeU/safediffcon.

Neural operators have demonstrated promise in modeling and controlling systems governed by Partial Differential Equations (PDEs). Beyond PDEs, Stochastic Partial Differential Equations (SPDEs) play a critical role in modeling systems influenced by randomness, with applications in finance, physics, and beyond. However, controlling SPDE-governed systems remains a significant challenge. On the one hand, the regularity of the system's state (which can be intuitively understood as smoothness) deteriorates, making modeling and generalization more challenging. On the other hand, this stochasticity also renders control more unstable and thus less accurate. To address this gap, we propose the Model-Based Closed-Loop Control Algorithm (MB-CC), the first model-based closed-loop control method for SPDEs. MB-CC introduces two key innovations to enhance control robustness and efficiency: a Regularity Feature (RF) block and a closed-loop strategy with an operator-encoded policy network. The RF block, inspired by the regularity structure theory of SPDEs, addresses noise-induced irregularities by transforming the network's input—including the system state and noise-perturbed external forces—into a refined feature space for improved forward prediction. Compared to previous works using regularity features, we introduce a new parameterization, data augmentation, and extend the RF block as a plug-and-play component. Additionally, to achieve closed-loop control, we introduce an operator-encoded policy network to map the current state to optimal control, which integrates physical priors and swiftly makes decisions based on states returned by the environment. We conduct a systematic evaluation of MB-CC on two notable SPDEs, showcasing its effectiveness and efficiency. The ablation studies show its ability to handle stochasticity more effectively.

In scenarios with limited available data, training the function-to-function neural PDE solver in an unsupervised manner is essential. However, the efficiency and accuracy of existing methods are constrained by the properties of numerical algorithms, such as finite difference and pseudo-spectral methods, integrated during the training stage. These methods necessitate careful spatiotemporal discretization to achieve reasonable accuracy, leading to significant computational challenges and inaccurate simulations, particularly in cases with substantial spatiotemporal variations. To address these limitations, we propose the Monte Carlo Neural PDE Solver (MCNP Solver) for training unsupervised neural solvers via the PDEs' probabilistic representation, which regards macroscopic phenomena as ensembles of random particles. Compared to other unsupervised methods, MCNP Solver naturally inherits the advantages of the Monte Carlo method, which is robust against spatiotemporal variations and can tolerate coarse step size. In simulating the trajectories of particles, we employ Heun's method for the convection process and calculate the expectation via the probability density function of neighbouring grid points during the diffusion process. These techniques enhance accuracy and circumvent the computational issues associated with Monte Carlo sampling. Our numerical experiments on convection-diffusion, Allen-Cahn, and Navier-Stokes equations demonstrate significant improvements in accuracy and efficiency compared to other unsupervised baselines.

Recently, neural networks have been extensively employed to solve partial differential equations (PDEs) in physical system modeling. While major studies focus on learning system evolution on predefined static mesh discretizations, some methods utilize reinforcement learning or supervised learning techniques to create adaptive and dynamic meshes, due to the dynamic nature of these systems. However, these approaches face two primary challenges: (1) the need for expensive optimal mesh data, and (2) the change of the solution space's degree of freedom and topology during mesh refinement. To address these challenges, this paper proposes a neural PDE solver with a neural mesh adapter. To begin with, we introduce a novel data-free neural mesh adaptor, called Data-free Mesh Mover (DMM), with two main innovations. Firstly, it is an operator that maps the solution to adaptive meshes and is trained using the Monge-Ampère equation without optimal mesh data. Secondly, it dynamically changes the mesh by moving existing nodes rather than adding or deleting nodes and edges. Theoretical analysis shows that meshes generated by DMM have the lowest interpolation error bound. Based on DMM, to efficiently and accurately model dynamic systems, we develop a moving mesh based neural PDE solver (MM-PDE) that embeds the moving mesh with a two-branch architecture and a learnable interpolation framework to preserve information within the data. Empirical experiments demonstrate that our method generates suitable meshes and considerably enhances accuracy when modeling widely considered PDE systems. The code can be found at: https://github.com/Peiyannn/MM-PDE.git.

Controlling the evolution of complex physical systems is a fundamental task across science and engineering. Classical techniques suffer from limited applicability or huge computational costs. On the other hand, recent deep learning and reinforcement learning-based approaches often struggle to optimize long-term control sequences under the constraints of system dynamics. In this work, we introduce Diffusion Physical systems Control (DiffPhyCon), a new class of method to address the physical systems control problem. DiffPhyCon excels by simultaneously minimizing both the learned generative energy function and the predefined control objectives across the entire trajectory and control sequence. Thus, it can explore globally and plan near-optimal control sequences. Moreover, we enhance DiffPhyCon with prior reweighting, enabling the discovery of control sequences that significantly deviate from the training distribution. We test our method on three tasks: 1D Burgers' equation, 2D jellyfish movement control, and 2D high-dimensional smoke control, where our generated jellyfish dataset is released as a benchmark for complex physical system control research. Our method outperforms widely applied classical approaches and state-of-the-art deep learning and reinforcement learning methods. Notably, DiffPhyCon unveils an intriguing fast-close-slow-open pattern observed in the jellyfish, aligning with established findings in the field of fluid dynamics. The project website, jellyfish dataset, and code can be found at https://github.com/AI4Science-WestlakeU/diffphycon.

Stochastic partial differential equations (SPDEs) are crucial for modelling dynamics with randomness in many areas including economics, physics, and atmospheric sciences. Recently, using deep learning approaches to learn the PDE solution for accelerating PDE simulation becomes increasingly popular. However, SPDEs have two unique properties that require new design on the models. First, the model to approximate the solution of SPDE should be generalizable over both initial conditions and the random sampled forcing term. Second, the random forcing terms usually have poor regularity whose statistics may diverge (e.g., the space-time white noise). To deal with the problems, in this work, we design a deep neural network called \emph{Deep Latent Regularity Net} (DLR-Net). DLR-Net includes a regularity feature block as the main component, which maps the initial condition and the random forcing term to a set of regularity features. The processing of regularity features is inspired by regularity structure theory and the features provably compose a set of basis to represent the SPDE solution. The regularity features are then fed into a small backbone neural operator to get the output. We conduct experiments on various SPDEs including the dynamic $\Phi^4_1$ model and the stochastic 2D Navier-Stokes equation to predict their solutions, and the results demonstrate that the proposed DLR-Net can achieve SOTA accuracy compared with the baselines. Moreover, the inference time is over 20 times faster than the traditional numerical solver and is comparable with the baseline deep learning models.

Neural networks have shown great potential in accelerating the solution of partial differential equations (PDEs). Recently, there has been a growing interest in introducing physics constraints into training neural PDE solvers to reduce the use of costly data and improve the generalization ability. However, these physics constraints, based on certain finite dimensional approximations over the function space, must resolve the smallest scaled physics to ensure the accuracy and stability of the simulation, resulting in high computational costs from large input, output, and neural networks. This paper proposes a general acceleration methodology called NeuralStagger by spatially and temporally decomposing the original learning tasks into several coarser-resolution subtasks. We define a coarse-resolution neural solver for each subtask, which requires fewer computational resources, and jointly train them with the vanilla physics-constrained loss by simply arranging their outputs to reconstruct the original solution. Due to the perfect parallelism between them, the solution is achieved as fast as a coarse-resolution neural solver. In addition, the trained solvers bring the flexibility of simulating with multiple levels of resolution. We demonstrate the successful application of NeuralStagger on 2D and 3D fluid dynamics simulations, which leads to an additional $10\sim100\times$ speed-up. Moreover, the experiment also shows that the learned model could be well used for optimal control.

Many machine learning tasks can be formulated as Regularized Empirical Risk Minimization (R-ERM), and solved by optimization algorithms such as gradient descent (GD), stochastic gradient descent (SGD), and stochastic variance reduction (SVRG). Conventional analysis on these optimization algorithms focuses on their convergence rates during the training process, however, people in the machine learning community may care more about the generalization performance of the learned model on unseen test data. In this paper, we investigate on this issue, by using stability as a tool. In particular, we decompose the generalization error for R-ERM, and derive its upper bound for both convex and nonconvex cases. In convex cases, we prove that the generalization error can be bounded by the convergence rate of the optimization algorithm and the stability of the R-ERM process, both in expectation (in the order of

In reinforcement learning (RL), one of the key components is policy evaluation, which aims to estimate the value function (i.e., expected long-term accumulated reward) of a policy. With a good policy evaluation method, the RL algorithms will estimate the value function more accurately and find a better policy. When the state space is large or continuous \emph{Gradient-based Temporal Difference(GTD)} policy evaluation algorithms with linear function approximation are widely used. Considering that the collection of the evaluation data is both time and reward consuming, a clear understanding of the finite sample performance of the policy evaluation algorithms is very important to reinforcement learning. Under the assumption that data are i.i.d. generated, previous work provided the finite sample analysis of the GTD algorithms with constant step size by converting them into convex-concave saddle point problems. However, it is well-known that, the data are generated from Markov processes rather than i.i.d in RL problems.. In this paper, in the realistic Markov setting, we derive the finite sample bounds for the general convex-concave saddle point problems, and hence for the GTD algorithms. We have the following discussions based on our bounds. (1) With variants of step size, GTD algorithms converge. (2) The convergence rate is determined by the step size, with the mixing time of the Markov process as the coefficient. The faster the Markov processes mix, the faster the convergence. (3) We explain that the experience replay trick is effective by improving the mixing property of the Markov process. To the best of our knowledge, our analysis is the first to provide finite sample bounds for the GTD algorithms in Markov setting.