TransportBench: A Comprehensive Benchmark for Non-Equilibrium Flow Transport

Abstract

Scientific machine learning models, as versatile tools for numerical simulation and analysis, are increasingly transforming the landscape of fluid mechanics research. However, existing datasets and benchmarks are primarily limited to continuum fluids and provide limited support for non-equilibrium transport phenomena. To address this gap, we present TransportBench, a high-fidelity dataset and standardized benchmark for non-equilibrium flow transport, designed to reveal the strengths and limitations of neural network models across diverse flow regimes. Specifically, the dataset encompasses a broad physical spectrum, covering continuum and rarefied regimes, low-speed and hypersonic flows, inert and chemically reactive gases, and both translational and internal-energy non-equilibrium effects. Built upon this dataset, we systematically benchmark representative neural architectures using unified evaluation protocols to probe key challenges in learning non-equilibrium flows, including robustness to shock-dominated discontinuities and multi-scale effects, as well as generalization across geometry and physical parameters. Numerical results demonstrate that model performance exhibits a pronounced dependence upon the specific flow characteristics. No single architecture consistently performs best for all the tasks. Instead, different architectural inductive biases provide distinct advantages in capturing smooth flow fields, shock-induced discontinuities, and high-order non-equilibrium statistics. By jointly providing the non-equilibrium flow dataset and model benchmark, TransportBench offers a new testbed for the development, evaluation, and diagnosis of scientific machine learning methods for fluid transport beyond the Navier-Stokes hydrodynamics. The benchmark datasets and implementation codes are available under the MIT license.