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arXiv 2101.01769math.NAcs.NA
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低秩多保真度算法的核optimization

Kernel optimization for Low-Rank Multi-Fidelity Algorithms

Mani Razi, Robert M. Kirby, Akil Narayan

摘要:

低秩多保真度(MF)方法的主要挑战之一是假设低保真度(LF)和高保真度(HF)模型承认“相似”的低秩核表示。低秩MF方法传统上尝试利用线性核的低秩表示,线性核是向量$u$和$v$的形式为$K(u,v) = v^T u$的核函数。然而,这样的线性内核可能无法捕获低秩行为,并且它们可能允许不相似的LF和HF内核。这种情况使得对低秩MF过程的幼稚方法无效。在本文中,我们提出了一种新的方法来选择一个接近最佳的核函数用于低秩MF方法。所提出的框架是两步策略,其中:(1)优化核函数库的超参数,以及(2)通过凸混合(加法核)或通过数据驱动优化(自适应核)来选择优化核的特定组合。这两种通用框架的方法都只利用可用的廉价的低保真数据,因此在选择内核之前不需要对高保真仿真模型进行评估。这些建议的方法进行了测试五个非平凡的问题,包括多保真度代理建模的一个和两个物种的分子系统,重力多体问题,关联聚合物网络,等离子体纳米粒子阵列,和不可压缩流的渠道狭窄。这些数值实验的结果表明,这两个建议的核函数选择程序的数值稳定性效率,以及高精度的所得预测模型的估计量的兴趣。与标准线性核程序的比较也表明了优化的核方法的准确性增加。

英文摘要:

One of the major challenges for low-rank multi-fidelity (MF) approaches is the assumption that low-fidelity (LF) and high-fidelity (HF) models admit "similar" low-rank kernel representations. Low-rank MF methods have traditionally attempted to exploit low-rank representations of linear kernels, which are kernel functions of the form $K(u,v) = v^T u$ for vectors $u$ and $v$. However, such linear kernels may not be able to capture low-rank behavior, and they may admit LF and HF kernels that are not similar. Such a situation renders a naive approach to low-rank MF procedures ineffective. In this paper, we propose a novel approach for the selection of a near-optimal kernel function for use in low-rank MF methods. The proposed framework is a two-step strategy wherein: (1) hyperparameters of a library of kernel functions are optimized, and (2) a particular combination of the optimized kernels is selected, through either a convex mixture (Additive Kernels) or through a data-driven optimization (Adaptive Kernels). The two resulting methods for this generalized framework both utilize only the available inexpensive low-fidelity data and thus no evaluation of high-fidelity simulation model is needed until a kernel is chosen. These proposed approaches are tested on five non-trivial problems including multi-fidelity surrogate modeling for one- and two-species molecular systems, gravitational many-body problem, associating polymer networks, plasmonic nano-particle arrays, and an incompressible flow in channels with stenosis. The results for these numerical experiments demonstrate the numerical stability efficiency of both proposed kernel function selection procedures, as well as high accuracy of their resultant predictive models for estimation of quantities of interest. Comparisons against standard linear kernel procedures also demonstrate increased accuracy of the optimized kernel approaches.

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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