论文标题
理论指导的硬约束投影(HCP):一种基于知识的数据驱动的科学机器学习方法
Theory-guided hard constraint projection (HCP): a knowledge-based data-driven scientific machine learning method
论文作者
论文摘要
机器学习模型已成功地用于许多科学和工程领域。但是,模型仍然很难同时利用领域知识和实验观察数据。由专家系统代表的基于知识的符号AI的应用受模型的表达能力的限制,并且由神经网络代表的数据驱动的连接主义AI容易产生违反物理机制的预测。为了将领域知识与观察完全整合在一起,并充分利用先前的信息和神经网络的强大拟合能力,本研究提出了理论引导的硬约束投影(HCP)。该模型将物理约束(例如管理方程式)转换为一种易于通过离散化处理的形式,然后通过投影实现硬约束优化。基于严格的数学证明,理论引导的HCP可以确保模型预测严格符合约束贴片中的物理机制。理论引导的HCP的性能通过基于异质地下流问题的实验来验证。与完全连接的神经网络和软约束模型(例如理论引导的神经网络和物理知识的神经网络)相比,由于使用了硬性约束,理论引导的HCP需要更少的数据,并且可以实现更高的预测准确性,并且对噪声观察的鲁棒性更强。
Machine learning models have been successfully used in many scientific and engineering fields. However, it remains difficult for a model to simultaneously utilize domain knowledge and experimental observation data. The application of knowledge-based symbolic AI represented by an expert system is limited by the expressive ability of the model, and data-driven connectionism AI represented by neural networks is prone to produce predictions that violate physical mechanisms. In order to fully integrate domain knowledge with observations, and make full use of the prior information and the strong fitting ability of neural networks, this study proposes theory-guided hard constraint projection (HCP). This model converts physical constraints, such as governing equations, into a form that is easy to handle through discretization, and then implements hard constraint optimization through projection. Based on rigorous mathematical proofs, theory-guided HCP can ensure that model predictions strictly conform to physical mechanisms in the constraint patch. The performance of the theory-guided HCP is verified by experiments based on the heterogeneous subsurface flow problem. Due to the application of hard constraints, compared with fully connected neural networks and soft constraint models, such as theory-guided neural networks and physics-informed neural networks, theory-guided HCP requires fewer data, and achieves higher prediction accuracy and stronger robustness to noisy observations.