arXiv:2512.14471cs.LG2025-12

用Mamba模型高效预测复杂化学反应演化,精度高且能外推。

Kinetic-Mamba: Mamba-Assisted Predictions of Stiff Chemical Kinetics

  • 基于Mamba架构构建神经算子,直接从初始状态预测反应演化。
  • 在合成气和GRI-Mech 3.0数据上,仅凭初始条件实现高保真预测。
  • 支持跨温度区间的动态建模,适合燃烧仿真与外推场景。

精确的化学动力学建模对燃烧模拟至关重要,它决定了复杂反应路径和热化学状态的演化。本文提出Kinetic-Mamba,一种基于Mamba的神经算子框架,融合神经算子的表达能力与Mamba在时间建模上的高效性。该框架包含三个互补模型:(i) 独立的Mamba模型,从给定初值预测热化学状态变量的时间演化;(ii) 受限的Mamba模型,在学习状态动态时强制满足质量守恒;(iii) 基于工况信息的双模型架构,用于捕捉温度依赖性下的动态变化。此外,还开发了隐空间版本的Kinetic-Mamba,其在降维隐空间中演化动态,并在物理流形上重构完整状态。通过时间分解与递归预测策略评估了模型的准确性和鲁棒性,并进一步测试其在多样化分布外数据集上的外推能力。在合成气和GRI-Mech 3.0反应机制上的计算实验表明,该框架仅需状态变量的初始条件即可高精度预测复杂的动力学行为。

原文摘要 · Abstract (English)

Accurate chemical kinetics modeling is essential for combustion simulations, as it governs the evolution of complex reaction pathways and thermochemical states. In this work, we introduce Kinetic-Mamba, a Mamba-based neural operator framework that integrates the expressive power of neural operators with the efficient temporal modeling capabilities of Mamba architectures. The framework comprises three complementary models: (i) a standalone Mamba model that predicts the time evolution of thermochemical state variables from given initial conditions; (ii) a constrained Mamba model that enforces mass conservation while learning the state dynamics; and (iii) a regime-informed architecture employing two standalone Mamba models to capture dynamics across temperature-dependent regimes. We additionally develop a latent Kinetic-Mamba variant that evolves dynamics in a reduced latent space and reconstructs the full state on the physical manifold. The accuracy and robustness of Kinetic-Mamba was evaluated using both time-decomposition and recursive-prediction strategies. We further assess the extrapolation capabilities of the model on varied out-of-distribution datasets. Computational experiments on Syngas and GRI-Mech 3.0 reaction mechanisms demonstrate that our framework achieves high fidelity in predicting complex kinetic behavior using only the initial conditions of the state variables.

化学动力学Mamba神经算子燃烧模拟

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