Haoze Song

Zhihao Li, Haoze Song, Di Xiao et al.

Partial Differential Equations (PDEs) underpin many scientific phenomena, yet traditional computational approaches often struggle with complex, nonlinear systems and irregular geometries. This paper introduces the AMG method, a Multi-Graph neural operator approach designed for efficiently solving PDEs on Arbitrary geometries. AMG leverages advanced graph-based techniques and dynamic attention mechanisms within a novel GraphFormer architecture, enabling precise management of diverse spatial domains and complex data interdependencies. By constructing multi-scale graphs to handle variable feature frequencies and a physics graph to encapsulate inherent physical properties, AMG significantly outperforms previous methods, which are typically limited to uniform grids. We present a comprehensive evaluation of AMG across six benchmarks, demonstrating its consistent superiority over existing state-of-the-art models. Our findings highlight the transformative potential of tailored graph neural operators in surmounting the challenges faced by conventional PDE solvers. Our code and datasets are available on https://github.com/lizhihao2022/AMG.

Haoze Song, Zhihao Li, Mengyi Deng et al.

Neural operators (NOs) provide fast, resolution-invariant surrogates for mapping input fields to PDE solution fields, but their predictions can exhibit significant epistemic uncertainty due to finite data, imperfect optimization, and distribution shift. For practical deployment in scientific computing, uncertainty quantification (UQ) must be both computationally efficient and spatially faithful, i.e., uncertainty bands should align with the localized residual structures that matter for downstream risk management. We propose a structure-aware epistemic UQ scheme that exploits the modular anatomy common to modern NOs (lifting-propagation-recovering). Instead of applying unstructured weight perturbations (e.g., naive dropout) across the entire network, we restrict Monte Carlo sampling to a module-aligned subspace by injecting stochasticity only into the lifting module, and treat the learned solver dynamics (propagation and recovery) as deterministic. We instantiate this principle with two lightweight lifting-level perturbations, including channel-wise multiplicative feature dropout and a Gaussian feature perturbation with matched variance, followed by standard calibration to construct uncertainty bands. Experiments on challenging PDE benchmarks (including discontinuous-coefficient Darcy flow and geometry-shifted 3D car CFD surrogates) demonstrate that the proposed structure-aware design yields more reliable coverage, tighter bands, and improved residual-uncertainty alignment compared with common baselines, while remaining practical in runtime.

Haoze Song, Zhihao Li, Xiaobo Zhang et al.

Neural Operators have emerged as powerful tools for learning mappings between function spaces. Among them, the kernel integral operator has been widely validated on universally approximating various operators. Although many advancements following this definition have developed effective modules to better approximate the kernel function defined on the original domain (with $d$ dimensions, $d=1, 2, 3\dots$), the unclarified evolving mechanism in the embedding spaces blocks researchers' view to design neural operators that can fully capture the target system evolution. Drawing on the Schrödingerisation method in quantum simulations of partial differential equations (PDEs), we elucidate the linear evolution mechanism in neural operators. Based on that, we redefine neural operators on a new $d+1$ dimensional domain. Within this framework, we implement a Schrödingerised Kernel Neural Operator (SKNO) aligning better with the $d+1$ dimensional evolution. In experiments, the $d+1$ dimensional evolving designs in our SKNO consistently outperform other baselines across ten benchmarks of increasing difficulty, ranging from the simple 1D heat equation to the highly nonlinear 3D Rayleigh-Taylor instability. We also validate the resolution-invariance of SKNO on mixing-resolution training and zero-shot super-resolution tasks. In addition, we show the impact of different lifting and recovering operators on the prediction within the redefined NO framework, reflecting the alignment between our model and the underlying $d+1$ dimensional evolution.