Collaborative Research: CyberTraining: Implementation: Medium: Cyber Training on Materials Genome Innovation for Computational Software (CyberMAGICS)

计算领域正在迅速发展。百亿亿次计算机每秒可以执行前所未有的数学运算，而量子计算机的计算能力已经超过了最快的超级计算机。与此同时，人工智能（AI）正在改变科学和工程的各个方面。为了应对这些快速变化和挑战，该项目将培训新一代材料网络劳动力，他们将通过在超量子/人工智能联系中创新使用先进的网络基础设施（CI）来解决具有挑战性的材料基因组问题。此外，该项目将通过独特的双学位博士/硕士项目、缩小研究与教育差距的本科研究，以及扩大女性和代表性不足群体的参与，促进广泛研究社区采用超量子/人工智能联系技术。该项目将为名为AIQ-XMaS （AI和量子计算支持的百亿亿次材料模拟器）的新一代量子材料模拟器开发培训模块，该模拟器将可扩展的量子、反应性和神经网络分子动力学模拟与独特的AI和量子计算能力相结合，以研究具有高社会影响的各种材料和设备，如光电子学和流行病防范。CyberMAGICS（计算软件材料基因组创新网络培训）门户网站将开发为所有培训模块的单入口访问点，包括Jupyter笔记本和相关教程幻灯片/视频中的逐步说明，同时为无法访问计算平台的人提供在线云服务。这些模块将作为教程示例纳入开源的AIQ-XMaS软件套件，并将在教室和研讨会环境中进行试点，直接培训南加州大学（USC）和霍华德大学的1200名CI用户，重点关注代表性不足的群体。更广泛的接触和培训将通过门户和nanoHUB完成。双学位课程的学生将获得材料科学或物理学的博士学位；他们还将获得计算机科学硕士学位，专门研究高性能计算和模拟，量子信息科学硕士学位，或材料工程与机器学习硕士学位。本科生将由多学科领域的学术学者以及国家实验室和行业的科学家进行指导和培训。该项目将通过南加州大学的女性科学与工程（WiSE）项目和由南加州大学和霍华德大学教师共同监督的代表性不足的群体的本科研究进一步扩大参与。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。

The computing landscape is evolving rapidly. Exascale computers can perform unprecedented mathematical operations per second, while quantum computers have surpassed the computing power of the fastest supercomputers. Concomitantly, artificial intelligence (AI) is transforming every aspect of science and engineering. To address these rapid changes and challenges, this project will train a new generation of materials cyberworkforce, who will solve challenging materials genome problems through innovative use of advanced cyberinfrastructure (CI) at the exa-quantum/AI nexus. Further, the project will foster the adoption of exa-quantum/AI nexus technologies by a broad research community and beyond through a unique dual-degree PhD/MS program, undergraduate research to close the research-education gap, and broadening participation of women and underrepresented groups.This project will develop training modules for a new generation quantum materials simulator named AIQ-XMaS (AI and quantum-computing enabled exascale materials simulator), which integrates exa-scalable quantum, reactive and neural-network molecular dynamics simulations with unique AI and quantum-computing capabilities to study a wide range of materials and devices of high societal impact such as optoelectronics and pandemic preparedness. CyberMAGICS (cyber training on materials genome innovation for computational software) portal will be developed as a single-entry access point to all training modules that include step-by-step instructions in Jupyter notebooks and associated tutorial slides/videos, while providing online cloud service for those who do not have access to computing platform. The modules will be incorporated into the open-source AIQ-XMaS software suite as tutorial examples, and they will be piloted in classroom and workshop settings to directly train 1,200 CI users at the University of Southern California (USC) and Howard University, with a strong focus on underrepresented groups. Broader reach and training will be accomplished through the portal and nanoHUB. Students trained in the dual-degree program will earn a PhD in materials science or physics; they will also earn either an MS in computer science specialized in high-performance computing and simulations, MS in quantum information science, or MS in materials engineering with machine learning. Undergraduate students will be mentored and trained by academic scholars in multidisciplinary fields as well as by scientists at national labs and industry. The project will further broaden participation through USC’s Women in Science and Engineering (WiSE) program and undergraduate research by underrepresented groups jointly supervised by USC and Howard faculty.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.