A multi-scale feature enhanced graph neural network for fluid dynamics prediction in complex geometries

Machine Learning surrogates for Computational Fluid Dynamics (CFD), particularly Graph Neural Networks (GNNs) and Transformers, have become a new important approach for accelerating physics simulations. However, we identify a critical bottleneck in the field: while architectures have advanced significantly, the common underlying training paradigms remain bound to naive assumptions, such as node-wise supervision and explicit Euler time-stepping. These legacy choices ignore the stiff dynamics and local flux continuity inherent to numerous partial differential equations resolution methods, such as Finite Element, Difference, or Volume (FEM). In this work, we propose a unified framework to bridge the gap between geometric deep learning and rigorous numerical analysis. We introduce three key innovations: (1) Multi Node Prediction, a stencil-level objective that predicts field values for a node's full local topology, enforcing spatial derivative consistency; (2) Temporal Correction, replacing unstable explicit schemes with a predictor-corrector via temporal Cross-Attention; and (3) Geometric Inductive Biases, leveraging 3D Rotary Positional Embeddings (RoPE) to robustly capture rotational symmetries in unstructured meshes. We evaluate this framework across three architectures (MeshGraphNet, Transolver, and a Transformer) on diverse physics datasets. Our approach yields consistent improvements in accuracy and stability, particularly in long-horizon rollouts, while producing latent representations that generalize to unseen subtasks such as Wall Shear Stress or Pressure prediction. Code is available at https://github.com/DonsetPG/graph-physics.

Simulating complex fluid flows requires capturing full equilibrium distributions rather than just mean trajectories, yet high-fidelity solvers remain computationally prohibitive. Recent advances, such as Diffusion Graph Networks (DGNs), have combined diffusion models with graph neural networks to sample equilibrium states directly from unstructured meshes, enabling distributional accuracy even from short simulations. However, graph-based diffusion approaches suffer from hand-crafted architectural constraints, limited receptive fields in message passing, and costly multi-scale designs, which restrict scalability to larger and more complex domains. We propose Fluid-DiT, a Graph-Free Diffusion Transformer that replaces graph message passing with attention-based denoising, eliminating explicit graph design while preserving the ability to model distributions of chaotic flows. Our framework introduces a latent-space formulation that disentangles geometric fidelity from distributional learning, reducing high-frequency artifacts and accelerating sampling. By leveraging the transformer's global receptive field, Fluid-DiT naturally captures both local flow structures and long-range correlations without requiring hierarchical graph coarsening. On canonical benchmarks including laminar cylinder wakes, ellipse-flow systems, and turbulent 3D wing experiments, Fluid-DiT consistently outperforms graph-based diffusion baselines in both sample quality and distributional accuracy, achieving higher $R^2$ correlations and lower Wasserstein distances. Moreover, it generalizes robustly from short, incomplete trajectories to unseen Reynolds numbers and geometries, demonstrating strong scalability.

Graph Neural Networks (GNNs) have emerged as a cornerstone of deep learning, with most existing methods rooted in graph signal processing and diffusion equations to model message passing. However, these approaches inherently suffer from the oversmoothing problem, where node features become indistinguishable as the network depth increases. Inspired by the Navier Stokes equations, we introduce Graph Navier Stokes Networks (GNSN), a novel architecture that transcends conventional diffusion-based message passing by incorporating convection into graph structures. GNSN defines a dynamic velocity field on the graph to govern convection, enabling more efficient and direct message propagation. By adaptively balancing convection and diffusion, GNSN is able to efficiently handle datasets with varying levels of homophily. Extensive evaluations across twelve real-world datasets demonstrate that GNSN consistently outperforms state-of-the-art baselines in classification accuracy. Moreover, experimental results further emphasize its effectiveness in alleviating the oversmoothing problem.