Elements:Software:NSCI: Empowering Data-driven Discovery with a Provenance Collection, Management, and Analysis Software Infrastructure

高性能计算（HPC）系统提供的先进计算和数据分析能力日益推动科学突破。与此同时，许多科学问题已经发展到一个复杂的程度，以至于理解结果、审计结果是如何产生的、重现重要的实验或模拟结果的能力对科学家来说至关重要。在HPC系统中启用这样的功能需要一个完整的收集、管理和分析“来源”数据的软件基础设施，即描述数据历史的元数据。这样的软件基础设施目前还不存在，这激发了轻量级来源服务的建议软件开发。使用这样的软件元素，可以实现许多高级数据管理功能，例如识别数据源、参数或给定结果背后的假设，审计数据历史和使用情况，或者了解如何将不同的输入数据转换为输出的详细过程。响应国家战略计算计划，该项目将为未来的国家HPC系统提供有吸引力的软件基础设施，以提高复杂HPC模拟和分析周期的科学生产力。项目团队还将招募代表性不足的学生，指导研究生和本科生，将结果纳入课程，并发布和传播结果。高性能计算系统上的轻量级来源服务软件将提供：1)一个永远在线的后台服务，为科学应用自动透明地收集和管理来源；2)通过准确的因果关系捕获全面的来源，以支持广泛的用例；3)为科学家提供易于使用的分析工具，以快速探索和利用来源。该项目将把发展、教育和外联工作紧密结合在一起。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

Scientific breakthroughs are increasingly powered by advanced computing and data analysis capabilities delivered by high performance computing (HPC) systems. In the meantime, many scientific problems have moved to a level of complexity that the ability of understanding the results, auditing how a result is generated, and reproducing the important experiments or simulation results, is critical to scientists. Enabling such a capability in HPC systems requires a holistic collection, management, and analysis software infrastructure for "provenance" data, the metadata that describes the history of a piece of data. Such a software infrastructure does not exist yet, which motivates the proposed software development of a lightweight provenance service. With such a software element, many advanced data management functionalities such as identifying the data sources, parameters, or assumptions behind a given result, auditing data history and usage, or understanding the detailed process that how different input data are transformed into outputs can be possible. Responding to the National Strategic Computing Initiative, this project will provide an attractive software infrastructure to future national HPC systems to improve the productivity of science in complex HPC simulation and analysis cycles. The project team will also recruit underrepresented students, mentor graduate and undergraduate students, integrate results into curriculum, and publish and disseminate results.The lightweight provenance service software on HPC systems will provide: 1) an always-on, background service that automatically and transparently collects and manages provenance for scientific applications, 2) captures comprehensive provenance with accurate causality to support a wide range of use cases, and 3) provides easy-to-use analysis tools for scientists to quickly explore and utilize the provenance. This project will integrate the development, education, and outreach efforts tightly together.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.