Harnessing AI for Inverse Partial Differential Equation Problems: Past, Present, and Prospects
Authors: Zhentao Tan, Yuze Hao, Boyi Zou, Mingsheng Long, Yi Yang, Gang Bao
Organizations: Collaborative Innovation Center of Artificial Intelligence (CCAI), Zhejiang University, China · School of Mathematical Sciences, Zhejiang University, China · Tsinghua University, China · Center for Interdisciplinary Applied Mathematics, School of Mathematical Sciences, Zhejiang University, China
Solving inverse partial differential equation (PDE) problems is a fundamental topic in scientific research due to its broad significance across a wide range of real-world applications. Inverse PDE problems arise across medical imaging, geophysics, materials science, and aerodynamics, where the goal is to infer hidden causes, design structures, or control physical states. In this paper, we provide a comprehensive review of recent advances in solving inverse PDE problems using artificial intelligence (AI). We first introduce the basic formulation, key challenges, and traditional numerical foundations of inverse PDE problems, and then organize it into three major categories: inverse problems, inverse design, and control problems. For each category, we further present a methodological paradigms, and review representative state-of-the-art approaches from recent years. We then summarize representative applications across scientific and industrial domains, including mechanical systems, aerodynamic problems, thermal systems, full-waveform inversion, system identification, and medical imaging. Finally, we discuss open challenges and future prospects, such as physics-informed architectures, limited real-world data, uncertainty quantification, and inverse foundation models. This survey aims to provide the first unified and systematic perspective on AI for inverse PDE problems, demonstrating how modern learning-based methods are reshaping inverse problems, inverse design, and control problems in PDE-governed systems.
Inverse problems in partial differential equations (PDEs) involve estimating the physical parameters of a system from observed spatiotemporal solution fields. Neural networks are well-suited for PDE parameter estimation due to their capability to model function-to-function space transformations. While existing benchmarks of machine learning methods for PDEs primarily focus on the forward problem, there are no similar comprehensive studies and benchmark datasets on PDE inverse problems, i.e., mapping solution fields to underlying physical parameters. We fill this gap by introducing PDEInvBench, a comprehensive benchmark dataset consisting of numerical simulations for both time-dependent and time-independent PDEs across a wide range of physical behaviors and parameters. Our dataset includes evaluation splits that assess performance in both in-distribution and various out-of-distribution settings. Using our benchmark dataset, we comprehensively explore the design space of neural networks for PDE inverse problems along three key dimensions: (1) optimization procedures, analyzing the role of supervised, self-supervised, and test-time training objectives on performance, (2) problem representations, where we study the value of architectural choices with different inductive biases and various conditioning strategies, and (3) scaling, which we perform with respect to both model and data size. Our experiments reveal several practical insights: 1) neural networks perform best with a two-stage training procedure: initial supervision with PDE parameters followed by test-time fine-tuning using the PDE residual, 2) incorporating PDE derivatives as input features consistently improves accuracy, and 3) increasing the diversity of initial conditions in the training data yields greater performance gains than expanding the range of PDE parameters. We make our dataset and codebase publicly available.
We propose latent-space diffusion posterior sampling (L-DPS), an approximate Bayesian framework for high-dimensional inverse problems governed by partial differential equations (PDEs). The method addresses three challenges in PDE-constrained inversion: implicit sample-based priors without tractable densities, high-dimensional spatially distributed parameters, and the high cost of repeated forward-model evaluations during posterior sampling. L-DPS combines a variational autoencoder, an unconditional latent diffusion model, diffusion posterior sampling, and a differentiable neural surrogate. The VAE maps the parameter field to a lower-dimensional latent space, the diffusion model learns an implicit prior score in this latent space, and DPS combines this learned prior with likelihood-based guidance. The likelihood gradient is evaluated through the decoder-surrogate composition, avoiding repeated calls to the full numerical PDE solver. We evaluate the method on an inverse Darcy flow problem with an unknown spatially distributed permeability field inferred from sparse and noisy pressure observations. L-DPS produces accurate and robust inverse solutions, reduces inference cost relative to full-space DPS, and outperforms amortized inverse baselines such as conditional latent diffusion and inverse FNO in sparse and noisy regimes. We further compare L-DPS with a KLE-MAP baseline and study mixed-prior generalization and the sensitivity of inversion accuracy to surrogate forward-model error.
Recently, partial differential equations (PDEs) have been used to directly model the measurement process in signal processing, although their evaluation is costly. In this paper, we propose a novel alternating direction method of multipliers (ADMM)-based algorithm called physics-aware linearized ADMM (PA-LADMM) for inverse problems from PDE-based measurement processes. The key idea is the linearization of the subproblem with PDEs, leading to a cost-efficient update rule that calls only a PDE solver and its gradient evaluation per iteration. The algorithm has a theoretical convergence guarantee under certain conditions. In addition, we combine it with deep unfolding to unroll the PA-LADMM and train its internal parameters using supervised data. Two distinct experiments, compressed sensing with optical fiber communication and image restoration from noisy anisotropic diffusion, demonstrated the effectiveness of the proposed algorithms.