构建首个针对复杂冲击多相流的机器学习基准,提升界面与频谱保真度。
Neptuna: A Comprehensive Machine Learning Framework for Benchmarking Complex Multiphase Flows

- 设计包含2.4TB高保真数据的多相流基准框架,覆盖冲击诱导气泡溃灭与液滴破碎。
- 复合损失函数显著增强界面保持能力,软自适应加权策略提升最稳定且开销低。
- 适合从事流体模拟、物理信息神经网络和多尺度建模的研究者参考。
涉及激波与物质界面的可压缩多相流动广泛存在于气泡溃灭和液滴破碎等场景中,强非线性相互作用导致复杂的界面变形、混合及多尺度动力学。由于同时存在可压缩性、剧烈间断和多相效应,构建可靠的机器学习代理模型仍具挑战。本文首次提出一个大规模基准,专为冲击驱动的可压缩多相流设计,包含2.4 TB的2D与3D高保真数据集,涵盖冲击诱导气泡溃灭和液滴破碎。我们评估了多种代理模型家族在该框架上的表现:包括卷积、谱方法、基于Transformer及预训练微分方程基础模型。除了标准MSE训练外,还研究了结合MSE、Sobolev、界面感知与结构感知项的复合损失函数,并采用SoftAdapt和GradNorm进行自适应损失平衡。评估涵盖点对点、谱分析、特征聚焦、结构及物理约束指标。结果表明,无单一模型在所有数据集和指标上均最优,但复合损失显著提升界面保留与谱保真度;其中,SoftAdapt在几乎无额外开销下提供最一致的性能改进。
原文摘要 · Abstract (English)
Compressible multiphase flows involving shocks and material interfaces arise in applications such as bubble collapse and droplet breakup, where strong nonlinear interactions produce complex interface deformation, mixing, and multiscale dynamics. Developing reliable machine learning surrogates for these flows remains challenging due to the simultaneous presence of compressibility, sharp discontinuities, and multiphase effects. In this work, we introduce the first large-scale benchmark specifically designed for shock-driven compressible multiphase flows, comprising 2.4 TB of high-fidelity 2D and 3D datasets featuring shock-induced bubble collapse and droplet breakup. We evaluate diverse surrogate model families on our benchmarking framework: Neptuna {https://github.com/tumaer/Neptuna}, including convolutional, spectral, transformer-based, and pre-trained PDE foundation models. Beyond standard MSE training, we investigate composite losses combining MSE with Sobolev, interface-aware, and structure-aware terms, together with adaptive loss balancing using SoftAdapt and GradNorm. Evaluation includes pointwise, spectral, feature-focused, structural, and physics-informed metrics. Results show that no single model performs best across all datasets and metrics, while composite losses significantly improve interface preservation and spectral fidelity. Among adaptive weighting strategies, SoftAdapt provides the most consistent improvements with almost no overhead compared to MSE-only training.
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