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2022 IEEE/ACM International Workshop on Artificial Intelligence and Machine Learning for Scientific Applications (AI4S)最新文献

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A Case Study on Coupling OpenFOAM with Different Machine Learning Frameworks OpenFOAM与不同机器学习框架的耦合案例研究
F. Orland, Kim Sebastian Brose, Julian Bissantz, F. Ferraro, C. Terboven, C. Hasse
In High-Performance Computing, new use cases are currently emerging in which classical numerical simulations are coupled with machine learning as a surrogate for complex physical models that are expensive to compute. In the context of simulating reactive thermo-fluid systems, the idea to replace current state-of-the-art tabulated chemistry with machine learning inference is an active field of research. For this purpose, a simplified OpenFOAM application is coupled with an artificial neural network. In this work, we present a case study focusing solely on the performance of the coupled OpenFOAM-ML application. Our coupling approach features a heterogeneous cluster architecture combining pure CPU nodes and nodes equipped with two Nvidia V100 GPUs. We evaluate our approach by comparing the inference performance and the communication our approach induces with various machine learning frameworks. Additionally, we also compare the GPUs with NEC Vector Engine Type 10B regarding inference performance.
在高性能计算中,新的用例正在出现,其中经典数值模拟与机器学习相结合,作为计算成本高昂的复杂物理模型的替代品。在模拟反应性热流体系统的背景下,用机器学习推理取代当前最先进的制表化学的想法是一个活跃的研究领域。为此,简化的OpenFOAM应用程序与人工神经网络相结合。在这项工作中,我们提出了一个案例研究,专注于耦合OpenFOAM-ML应用程序的性能。我们的耦合方法采用异构集群架构,将纯CPU节点和配备两个Nvidia V100 gpu的节点相结合。我们通过比较推理性能和我们的方法与各种机器学习框架的通信来评估我们的方法。此外,我们还比较了gpu与NEC矢量引擎类型10B的推理性能。
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引用次数: 0
Practical Federated Learning Infrastructure for Privacy-Preserving Scientific Computing 保护隐私科学计算的实用联邦学习基础结构
Lesi Wang, Dongfang Zhao
Federated learning (FL) is deemed a promising paradigm for privacy-preserving data analytics in collaborative scientific computing. However, there lacks an effective and easy-to-use FL infrastructure for scientific computing and high-performance computing (HPC) environments. The objective of this position paper is two-fold. Firstly, we identify three missing pieces of a scientific FL infrastructure: (i) a native MPI programming interface that can be seamlessly integrated into existing scientific applications, (ii) an independent data layer for the FL system such that the user can pick the persistent medium for her own choice, such as parallel file systems and multidimensional databases, and (iii) efficient encryption protocols that are optimized for scientific workflows. The second objective of this paper is to present a work-in-progress FL infrastructure, namely MPI-FL, which is implemented with PyTorch and MPI4py. We deploy MPI-FL on 1,000 CPU cores and evaluate it with four standard benchmarks: MNIST, Fashion-MNIST, CIFAR-10, and SVHN-extra. It is our hope that the scientific computing and HPC community would find MPI-FL useful for their FL-related projects.
联邦学习(FL)被认为是协作科学计算中保护隐私的数据分析的一个有前途的范例。然而,对于科学计算和高性能计算(HPC)环境,缺乏一个有效且易于使用的FL基础架构。本立场文件的目标是双重的。首先,我们确定了科学FL基础设施的三个缺失部分:(i)可以无缝集成到现有科学应用程序中的本机MPI编程接口,(ii) FL系统的独立数据层,以便用户可以根据自己的选择选择持久介质,例如并行文件系统和多维数据库,以及(iii)针对科学工作流程优化的有效加密协议。本文的第二个目标是介绍一个正在进行的FL基础设施,即MPI-FL,它是用PyTorch和MPI4py实现的。我们将MPI-FL部署在1,000个CPU内核上,并使用四个标准基准:MNIST、Fashion-MNIST、CIFAR-10和SVHN-extra对其进行评估。我们希望科学计算和高性能计算社区能够发现MPI-FL对他们的高性能计算相关项目有用。
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引用次数: 4
Automated Continual Learning of Defect Identification in Coherent Diffraction Imaging 相干衍射成像缺陷识别的自动连续学习
Orcun Yildiz, Henry Chan, Krishnan Raghavan, W. Judge, M. Cherukara, Prasanna Balaprakash, S. Sankaranarayanan, T. Peterka
X-ray Bragg coherent diffraction imaging (BCDI) is widely used for materials characterization. However, obtaining X-ray diffraction data is difficult and computationally intensive. Here, we introduce a machine learning approach to identify crystalline line defects in samples from the raw coherent diffraction data. To automate this process, we compose a workflow coupling coherent diffraction data generation with training and inference of deep neural network defect classifiers. In particular, we adopt a continual learning approach, where we generate training and inference data as needed based on the accuracy of the defect classifier instead of all training data generated a priori. The results show that our approach improves the accuracy of defect classifiers while using much fewer samples of data.
x射线布拉格相干衍射成像(BCDI)广泛应用于材料表征。然而,获得x射线衍射数据是困难和计算密集的。在这里,我们引入了一种机器学习方法来从原始相干衍射数据中识别样品中的晶线缺陷。为了实现这一过程的自动化,我们构建了一个耦合相干衍射数据生成与深度神经网络缺陷分类器的训练和推理的工作流程。特别地,我们采用持续学习的方法,我们根据缺陷分类器的准确性生成所需的训练和推理数据,而不是先验地生成所有的训练数据。结果表明,我们的方法在使用更少的数据样本的同时提高了缺陷分类器的准确性。
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引用次数: 0
Ensuring AI For Science is Science: Making Randomness Portable 确保科学AI就是科学:让随机性可移植
H. Ahmed, Roselyne B. Tchoua, J. Lofstead
Science is a practice of systematically studying something and offering data and evidence to reach a conclusion. With first principles simulations, basic physics are used to model some phenomena leading to consistent, repeatable results. With an incomplete physics model or models too complex or costly to run for a given task, AI or ML are being used to estimate what the missing physics would be if we could meet our goals with a first principles approach. Our work has been exploring how to ensure ML is capable of offering a science level of consistency so we can trust our science applications incorporating ML models. Our earlier work examined the impact of pseudorandom numbers on model quality. For this study, we have examined the pseudo-random number generation algorithms used to seed essentially all ML algorithms to ensure that model generation can be performed by other scientists to achieve identical results.
科学是一种系统地研究事物并提供数据和证据以得出结论的实践。在第一性原理模拟中,基本物理学被用来模拟一些现象,从而得到一致的、可重复的结果。对于不完整的物理模型或过于复杂或昂贵的模型,如果我们能够通过第一原理方法实现目标,AI或ML将被用于估计缺失的物理是什么。我们的工作一直在探索如何确保ML能够提供科学级别的一致性,以便我们可以信任包含ML模型的科学应用程序。我们早期的工作考察了伪随机数对模型质量的影响。在这项研究中,我们检查了用于播种所有ML算法的伪随机数生成算法,以确保其他科学家可以执行模型生成以获得相同的结果。
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引用次数: 1
AI4S 22 Workshop Organization AI4S 22车间组织
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引用次数: 0
Message from the AI4S22 Workshop Chairs 来自AI4S22工作坊主席的信息
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引用次数: 0
Pattern-based Autotuning of OpenMP Loops using Graph Neural Networks 基于模式的OpenMP循环自动调谐使用图神经网络
Akashnil Dutta, J. Alcaraz, Ali TehraniJamsaz, A. Sikora, Eduardo César, A. Jannesari
Stagnation of Moore's law has led to the increased adoption of parallel programming for enhancing performance of scientific applications. Frequently occurring code and design patterns in scientific applications are often used for transforming serial code to parallel. But, identifying these patterns is not easy. To this end, we propose using Graph Neural Networks for modeling code flow graphs to identify patterns in such parallel code. Additionally, identifying the runtime parameters for best performing parallel code is also challenging. We propose a pattern-guided deep learning based tuning approach, to help identify the best runtime parameters for OpenMP loops. Overall, we aim to identify commonly occurring patterns in parallel loops and use these patterns to guide auto-tuning efforts. We validate our hypothesis on 20 different applications from Polybench, and STREAM benchmark suites. This deep learning-based approach can identify the considered patterns with an overall accuracy of 91%. We validate the usefulness of using patterns for auto-tuning on tuning the number of threads, scheduling policies and chunk size on a single socket system, and the thread count and affinity on a multi-socket machine. Our approach achieves geometric mean speedups of $1.1times$ and $4.7times$ respectively over default OpenMP configurations, compared to brute-force speedups of $1.27times$ and $4.93times$ respectively.
摩尔定律的停滞导致并行编程越来越多地被采用,以提高科学应用的性能。科学应用中经常出现的代码和设计模式经常用于将串行代码转换为并行代码。但是,识别这些模式并不容易。为此,我们建议使用图神经网络来建模代码流图,以识别这种并行代码中的模式。此外,确定最佳并行代码的运行时参数也具有挑战性。我们提出了一种基于模式引导的深度学习调优方法,以帮助确定OpenMP循环的最佳运行时参数。总的来说,我们的目标是确定并行循环中常见的模式,并使用这些模式来指导自动调优工作。我们在来自Polybench和STREAM基准套件的20个不同应用程序上验证了我们的假设。这种基于深度学习的方法可以识别所考虑的模式,总体准确率为91%。我们验证了使用自动调优模式在调优单个套接字系统上的线程数量、调度策略和块大小,以及在多套接字机器上的线程数和关联方面的有用性。我们的方法在默认OpenMP配置上分别实现了$1.1times$和$4.7times$的几何平均加速,而蛮力加速分别为$1.27times$和$4.93times$。
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引用次数: 4
Scalable Integration of Computational Physics Simulations with Machine Learning 计算物理模拟与机器学习的可扩展集成
Mathew Boyer, W. Brewer, D. Jude, I. Dettwiller
Integration of machine learning with simulation is part of a growing trend, however, the augmentation of codes in a highly-performant, distributed manner poses a software development challenge. In this work, we explore the question of how to easily augment legacy simulation codes on high-performance computers (HPCs) with machine-learned surrogate models, in a fast, scalable manner. Initial naïve augmentation attempts required significant code modification and resulted in significant slowdown. This led us to explore inference server techniques, which allow for model calls through drop-in functions. In this work, we investigated TensorFlow Serving with $mathbf{gRPC}$ and RedisAI with SmartRedis for server-client inference implementations, where the deep learning platform runs as a persistent process on HPC compute node GPUs and the simulation makes client calls while running on the CPUs. We evaluated inference performance for several use cases on SCOUT, an IBM POWER9 supercomputer, including, real gas equations of state, machine-learned boundary conditions for rotorcraft aerodynamics, and super-resolution techniques. We will discuss key findings on performance. The lessons learned may provide useful advice for researchers to augment their simulation codes in an optimal manner.
机器学习与仿真的集成是一个日益增长的趋势的一部分,然而,以高性能、分布式的方式增加代码对软件开发提出了挑战。在这项工作中,我们探讨了如何以快速,可扩展的方式,使用机器学习代理模型轻松地在高性能计算机(hpc)上增加遗留仿真代码的问题。最初的naïve增强尝试需要大量的代码修改,并导致严重的减速。这促使我们探索推理服务器技术,该技术允许通过插入式函数调用模型。在这项工作中,我们研究了TensorFlow服务与$mathbf{gRPC}$和RedisAI与SmartRedis的服务器-客户端推理实现,其中深度学习平台作为HPC计算节点gpu上的持久进程运行,仿真在cpu上运行时进行客户端调用。我们在IBM POWER9超级计算机SCOUT上评估了几个用例的推理性能,包括真实气体状态方程、旋翼飞机空气动力学的机器学习边界条件和超分辨率技术。我们将讨论有关性能的主要发现。从中吸取的经验教训可以为研究人员提供有用的建议,以最佳方式增强他们的模拟代码。
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引用次数: 0
Determining HEDP Foams' Quality with Multi-View Deep Learning Classification 用多视图深度学习分类确定HEDP泡沫的质量
Nadav Schneider, M. Rusanovsky, R. Gvishi, G. Oren
High energy density physics (HEDP) experiments commonly involve a dynamic wave-front propagating inside a lowdensity foam. This effect affects its density and hence, its transparency. A common problem in foam production is the creation of defective foams. Accurate information on their dimension and homogeneity is required to classify the foams' quality. Therefore, those parameters are being characterized using a 3D-measuring laser confocal microscope. For each foam, five images are taken: two 2D images representing the top and bottom surface foam planes and three images of side cross-sections from 3D scannings. An expert has to do the complicated, harsh, and exhausting work of manually classifying the foam's quality through the image set and only then determine whether the foam can be used in experiments or not. Currently, quality has two binary levels of normal vs. defective. At the same time, experts are commonly required to classify a sub-class of normal-defective, i.e., defective foams but might be sufficient for the needed experiment. This sub-class is problematic due to inconclusive judgment that is primarily intuitive. In this work, we present a novel state─of─the─art multi-view deep learning classification model that mimics the physicist's perspective by automatically determining the foams' quality classification and thus aids the expert. Our model achieved 86% accuracy on upper and lower surface foam planes and 82% on the entire set, suggesting interesting heuristics to the problem. A significant added value in this work is the ability to regress the foam quality instead of binary deduction and even explain the decision visually. The source code used in this work, as well as other relevant sources, are available at: https://github.com/Scientific-Computing-Lab-NRCNIMulti-View-Foams.git.
高能量密度物理(HEDP)实验通常涉及在低密度泡沫内部传播的动态波前。这种效果会影响其密度,从而影响其透明度。泡沫生产中的一个常见问题是产生有缺陷的泡沫。要对泡沫进行质量分类,需要准确的尺寸和均匀性信息。因此,这些参数正在使用三维测量激光共聚焦显微镜进行表征。对于每个泡沫,拍摄五张图像:两张2D图像代表顶部和底部表面泡沫平面,三张3D扫描的侧面截面图像。专家必须通过图像集对泡沫的质量进行人工分类,这是一项复杂、苛刻、费力的工作,只有这样才能确定泡沫是否可以用于实验。目前,质量有正常和缺陷两个二元级别。同时,通常要求专家对正常缺陷泡沫进行分类,即缺陷泡沫,但可能足以进行所需的实验。这个子类是有问题的,因为不确定的判断主要是直观的。在这项工作中,我们提出了一种新颖的、最先进的多视图深度学习分类模型,该模型通过自动确定泡沫的质量分类来模仿物理学家的视角,从而帮助专家。我们的模型在上下表面泡沫平面上实现了86%的准确率,在整个集合上实现了82%的准确率,这表明该问题具有有趣的启发式。这项工作的一个重要附加价值是能够回归泡沫质量而不是二元演绎,甚至可以直观地解释决策。本工作中使用的源代码以及其他相关源代码可在https://github.com/Scientific-Computing-Lab-NRCNIMulti-View-Foams.git上获得。
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引用次数: 1
PhySRNet: Physics informed super-resolution network for application in computational solid mechanics 物理信息超分辨网络在计算固体力学中的应用
Rajat Arora
Traditional numerical approaches have been successfully used to model mechanical behavior of heterogeneous materials (composites, multicomponent alloys, and polycrystals) widely used in industrial applications. However, these methods require a fine mesh resulting in computationally expensive and time-consuming calculations. The physics-informed deep-learning based super-resolution framework (PhySRNet) introduced in this paper is aimed at overcoming this computational challenge. PhySRNet enables reconstruction of high-resolution solution fields from their low-resolution counterparts without requiring labeled data, thereby allowing researchers to run their numerical simulations on a coarse mesh. Through an illustrative example, we demonstrate that the super-resolved fields match the accuracy of an advanced numerical solver running at 400 times the coarse mesh resolution and satisfy the (highly nonlinear) governing laws. The approach opens the door to applying machine learning and traditional numerical approaches in tandem to reduce computational complexity and accelerate scientific discovery and engineering design.
传统的数值方法已经成功地用于模拟工业中广泛应用的非均质材料(复合材料、多组分合金和多晶)的力学行为。然而,这些方法需要一个精细的网格,导致计算昂贵和耗时的计算。本文介绍的基于物理信息的深度学习超分辨率框架(PhySRNet)旨在克服这一计算挑战。PhySRNet可以在不需要标记数据的情况下,从低分辨率的对应域中重建高分辨率的解决方案,从而允许研究人员在粗网格上运行他们的数值模拟。通过举例说明,我们证明了超分辨场与运行在400倍粗网格分辨率下的高级数值求解器的精度相匹配,并满足(高度非线性)控制规律。该方法为机器学习和传统数值方法的应用打开了大门,从而降低了计算复杂性,加速了科学发现和工程设计。
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引用次数: 8
期刊
2022 IEEE/ACM International Workshop on Artificial Intelligence and Machine Learning for Scientific Applications (AI4S)
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