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arXiv 2011.14473cs.LGcs.AIcs.NAmath.DSmath.NA
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动力学信息神经网络

Kinetics-Informed Neural Networks

Georgia Institute of Technology(佐治亚理工学院)

Gabriel S. Gusmão, Adhika P. Retnanto, Shashwati C. da Cunha, Andrew J. Medford

摘要:

化学动力学和反应工程包括反应机理的解纠缠,反应性能的优化和化学过程的合理设计的唯象框架。在这里,我们利用前馈人工神经网络作为基函数来求解微分代数方程(DAE),描述微观动力学模型(MKM)约束的常微分方程(ODE)。我们提出了一个代数框架的数学描述和分类的反应网络,类型的基元反应,和化学物种。在此框架下,我们证明了神经网络和动力学模型参数的同时训练在一个正则化的多目标优化设置导致的逆问题的解决方案,通过从合成实验数据的动力学参数的估计。我们分析了一组场景,以建立动力学参数可以从瞬态动力学数据中检索的程度,并评估该方法相对于统计噪声的鲁棒性。这种逆动力学常微分方程的方法可以帮助阐明基于瞬态数据的反应机理。

英文摘要:

Chemical kinetics and reaction engineering consists of the phenomenological framework for the disentanglement of reaction mechanisms, optimization of reaction performance and the rational design of chemical processes. Here, we utilize feed-forward artificial neural networks as basis functions to solve ordinary differential equations (ODEs) constrained by differential algebraic equations (DAEs) that describe microkinetic models (MKMs). We present an algebraic framework for the mathematical description and classification of reaction networks, types of elementary reaction, and chemical species. Under this framework, we demonstrate that the simultaneous training of neural nets and kinetic model parameters in a regularized multi-objective optimization setting leads to the solution of the inverse problem through the estimation of kinetic parameters from synthetic experimental data. We analyze a set of scenarios to establish the extent to which kinetic parameters can be retrieved from transient kinetic data, and assess the robustness of the methodology with respect to statistical noise. This approach to inverse kinetic ODEs can assist in the elucidation of reaction mechanisms based on transient data.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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