论文标题

使用校准驱动的深层模型设计准确的模拟器,以进行科学过程

Designing Accurate Emulators for Scientific Processes using Calibration-Driven Deep Models

论文作者

Thiagarajan, Jayaraman J., Venkatesh, Bindya, Anirudh, Rushil, Bremer, Peer-Timo, Gaffney, Jim, Anderson, Gemma, Spears, Brian

论文摘要

准确模拟复杂科学过程的预测模型可以实现数值模拟器或实验的指数加速,同时为改善后续分析提供了替代物。因此,最近在利用现代机器学习(ML)方法(例如深神经网络)来构建数据驱动的模拟器方面有一场激增。尽管大多数现有努力都集中在调整现成的ML解决方案以更好地适应手头的科学问题,但我们研究了一个经常被忽视但又重要的问题,即选择损失功能以衡量观察到的数据与模型的预测之间的差异。由于缺乏预期的残留结构上的更好的先验,实际上,简单的选择,例如平方误差和平均绝对误差。但是,这些损失函数做出的固有的对称噪声假设使它们在数据是异质的情况下或噪声分布不对称时不合适的。我们提出了学习的学习(LBC),这是一种基于间隔校准的新型深度学习方法,用于设计科学应用中的模拟器,即使有异构数据,它们也有效,并且对异常值也很强。使用大型用例,我们表明LBC在广泛添加的损耗函数选择方面提供了显着改善的概括误差,即使在小型数据制度中也可以达到高质量的仿真器,并且更重要的是,在没有任何明确的先验的情况下,可以恢复固有的噪声结构。

Predictive models that accurately emulate complex scientific processes can achieve exponential speed-ups over numerical simulators or experiments, and at the same time provide surrogates for improving the subsequent analysis. Consequently, there is a recent surge in utilizing modern machine learning (ML) methods, such as deep neural networks, to build data-driven emulators. While the majority of existing efforts has focused on tailoring off-the-shelf ML solutions to better suit the scientific problem at hand, we study an often overlooked, yet important, problem of choosing loss functions to measure the discrepancy between observed data and the predictions from a model. Due to lack of better priors on the expected residual structure, in practice, simple choices such as the mean squared error and the mean absolute error are made. However, the inherent symmetric noise assumption made by these loss functions makes them inappropriate in cases where the data is heterogeneous or when the noise distribution is asymmetric. We propose Learn-by-Calibrating (LbC), a novel deep learning approach based on interval calibration for designing emulators in scientific applications, that are effective even with heterogeneous data and are robust to outliers. Using a large suite of use-cases, we show that LbC provides significant improvements in generalization error over widely-adopted loss function choices, achieves high-quality emulators even in small data regimes and more importantly, recovers the inherent noise structure without any explicit priors.

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