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Abstract The Exa.TrkX project has applied geometric learning concepts such as metric learning and graph neural networks to HEP particle tracking. Exa.TrkX’s tracking pipeline groups detector measurements to form track candidates and filters them. The pipeline, originally developed using the TrackML dataset (a simulation of an LHC-inspired tracking detector), has been demonstrated on other detectors, including DUNE Liquid Argon TPC and CMS High-Granularity Calorimeter. This paper documents new developments needed to study the physics and computing performance of the Exa.TrkX pipeline on the full TrackML dataset, a first step towards validating the pipeline using ATLAS and CMS data. The pipeline achieves tracking efficiency and purity similar to production tracking algorithms. Crucially for future HEP applications, the pipeline benefits significantly from GPU acceleration, and its computational requirements scale close to linearly with the number of particles in the event. 

Scientific communities are increasingly adopting machine learning and deep learning models in their applications to accelerate scientific insights. High performance computing systems are pushing the frontiers of performance with a rich diversity of hardware resources and massive scale-out capabilities. There is a critical need to understand fair and effective benchmarking of machine learning applications that are representative of real-world scientific use cases. MLPerf ™ is a community-driven standard to benchmark machine learning workloads, focusing on end-to-end performance metrics. In this paper, we introduce MLPerf HPC, a benchmark suite of large-scale scientific machine learning training applications, driven by the MLCommons ™ Association. We present the results from the first submission round including a diverse set of some of the world’s largest HPC systems. We develop a systematic framework for their joint analysis and compare them in terms of data staging, algorithmic convergence and compute performance. As a result, we gain a quantitative understanding of optimizations on different subsystems such as staging and on-node loading of data, compute-unit utilization and communication scheduling enabling overall >10× (end-to-end) performance improvements through system scaling. Notably, our analysis shows a scale-dependent interplay between the dataset size, a system’s memory hierarchy and training convergence that underlines the importance of near-compute storage. To overcome the data-parallel scalability challenge at large batch-sizes, we discuss specific learning techniques and hybrid data-and-model parallelism that are effective on large systems. We conclude by characterizing each benchmark with respect to low-level memory, I/O and network behaviour to parameterize extended roofline performance models in future rounds.