Partial differential equations (PDEs) have become an essential tool for modeling complex physical systems. Such equations are typically solved numerically via mesh-based methods, such as finite element methods, with solutions over the spatial domain. However, obtaining these solutions are often prohibitively costly, limiting the feasibility of exploring parameters in PDEs. In this paper, we propose an efficient emulator that simultaneously predicts the solutions over the spatial domain, with theoretical justification of its uncertainty quantification. The novelty of the proposed method lies in the incorporation of the mesh node coordinates into the statistical model. In particular, the proposed method segments the mesh nodes into multiple clusters via a Dirichlet process prior and fits Gaussian process models with the same hyperparameters in each of them. Most importantly, by revealing the underlying clustering structures, the proposed method can provide valuable insights into qualitative features of the resulting dynamics that can be used to guide further investigations. Real examples are demonstrated to show that our proposed method has smaller prediction errors than its main competitors, with competitive computation time, and identifies interesting clusters of mesh nodes that possess physical significance, such as satisfying boundary conditions. An R package for the proposed methodology is provided in an open repository.
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
In this work, we use Deep Gaussian Processes (DGPs) as statistical surrogates for stochastic processes with complex distributions. Conventional inferential methods for DGP models can suffer from high computational complexity, as they require large-scale operations with kernel matrices for training and inference. In this work, we propose an efficient scheme for accurate inference and efficient training based on a range of Gaussian Processes, called the Tensor Markov Gaussian Processes (TMGP). We construct an induced approximation of TMGP referred to as the hierarchical expansion. Next, we develop a deep TMGP (DTMGP) model as the composition of multiple hierarchical expansion of TMGPs. The proposed DTMGP model has the following properties: (i) the outputs of each activation function are deterministic while the weights are chosen independently from standard Gaussian distribution; (ii) in training or prediction, only O(polylog(M)) (out of M) activation functions have non-zero outputs, which significantly boosts the computational efficiency. Our numerical experiments on synthetic models and real datasets show the superior computational efficiency of DTMGP over existing DGP models.
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