论文标题

科学计算的Fortran-Keras深度学习桥

A Fortran-Keras Deep Learning Bridge for Scientific Computing

论文作者

Ott, Jordan, Pritchard, Mike, Best, Natalie, Linstead, Erik, Curcic, Milan, Baldi, Pierre

论文摘要

实施人工神经网络通常是通过高级编程语言(例如Python和易于使用的深度学习库)来实现的。这些软件库预先加载了各种网络体系结构,提供自动分化,并为快速有效的计算提供支持GPU。结果,深度学习从业人员将有利于培训Python的神经网络模型,这些工具很容易获得。但是,许多大规模的科学计算项目都是用Fortran编写的,因此很难与现代深度学习方法融合。为了减轻此问题,我们介绍了一个软件库,即Fortran-Keras Bridge(FKB)。这座双向桥梁将深度学习资源丰富的环境与稀缺的环境联系起来。本文描述了FKB提供的几个独特功能,例如可自定义的层,损耗功能和网络合奏。 本文以一项案例研究的结论,该案例研究应用了FKB来解决有关实验方法对全球气候模拟的鲁棒性的开放问题,在该方法中,亚网络物理学外包到深神经网络模拟器。在这种情况下,FKB可以对最初在Keras中实现的亚网格云和辐射物理学的一百多个候选模型进行超参数搜索,并可以在Fortran中转移和使用。这样的过程允许评估模型的紧急行为,即,当拟合不完美的情况与明确的行星规模流体动力学耦合时。结果揭示了离线验证错误与在线绩效之间以前未被认可的牢固关系,其中优化器的选择证明了意外的至关重要。这揭示了许多神经网络体系结构,这些神经网络体系结构在稳定性方面产生了可观的改善,包括误差减少,对于特别具有挑战性的培训数据集。

Implementing artificial neural networks is commonly achieved via high-level programming languages like Python and easy-to-use deep learning libraries like Keras. These software libraries come pre-loaded with a variety of network architectures, provide autodifferentiation, and support GPUs for fast and efficient computation. As a result, a deep learning practitioner will favor training a neural network model in Python, where these tools are readily available. However, many large-scale scientific computation projects are written in Fortran, making it difficult to integrate with modern deep learning methods. To alleviate this problem, we introduce a software library, the Fortran-Keras Bridge (FKB). This two-way bridge connects environments where deep learning resources are plentiful, with those where they are scarce. The paper describes several unique features offered by FKB, such as customizable layers, loss functions, and network ensembles. The paper concludes with a case study that applies FKB to address open questions about the robustness of an experimental approach to global climate simulation, in which subgrid physics are outsourced to deep neural network emulators. In this context, FKB enables a hyperparameter search of one hundred plus candidate models of subgrid cloud and radiation physics, initially implemented in Keras, to be transferred and used in Fortran. Such a process allows the model's emergent behavior to be assessed, i.e. when fit imperfections are coupled to explicit planetary-scale fluid dynamics. The results reveal a previously unrecognized strong relationship between offline validation error and online performance, in which the choice of optimizer proves unexpectedly critical. This reveals many neural network architectures that produce considerable improvements in stability including some with reduced error, for an especially challenging training dataset.

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