Collaborative Research: CyberTraining: Implementation: Medium: Establishing Sustainable Ecosystem for Computational Molecular Science Training and Education

合作研究：网络培训：实施：中：建立计算分子科学培训和教育的可持续生态系统

• 批准号: 2118155
• 负责人: Sapna Sarupria
• 金额: $ 10.5万
• 依托单位: Clemson University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2021
• 资助国家: 美国
• 起止时间: 2021-10-01 至 2021-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2118155&HistoricalAwards=false
• 关键词: Collaborative; Research; CyberTraining; Implementation; Medium

Computational research in molecular sciences increasingly involves electronic structure theory, advanced sampling algorithms in molecular dynamics/Monte Carlo, and data science and machine learning using increasingly high-end and complex software and hardware resources. The lack of well-curated training materials and hands-on training opportunities significantly inhibits the progress of the next generation of computational molecular science cyberinfrastructure (CI) users. This project will establish an institute focused on serving the advanced cybertraining needs of the communities engaged in computational molecular science and engineering (CMSE). To do so, this project will bring together molecular sciences and engineering experts to address this cybertraining challenge through a core committee, invited instructors, advisory board, and community participants. This project will establish an Institute for Computational Molecular Science Education, which will be designed to create a sustainable ecosystem for training the next generation of research workforce in molecular simulation CI. This project will include educational modules for training in advanced computational tools while bolstering fundamental understanding of underlying theoretical concepts. The project will encompass summer/winter schools for hands-on training on advanced computational techniques and enhancing peer networking for early-stage researchers, web-based content to support training at a larger scale, and curriculum and instructional materials for undergraduate and graduate courses to support course development in CMSE. This project will train the next generation of professionals in chemical engineering, molecular and materials science, chemistry, and biophysics by providing critical tools in computational and data science.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.

分子科学的计算研究越来越多地涉及电子结构理论，分子动力学/蒙特卡洛中的先进采样算法以及使用越来越高的高端，复杂的软件以及硬件资源的数据科学和机器学习。缺乏经过精心策划的培训材料和动手培训机会极大地抑制了下一代计算分子科学网络基础设施（CI）用户的进步。该项目将建立一个专注于为从事计算分子科学与工程（CMSE）的社区的高级网络培养需求的研究所。为此，该项目将通过核心委员会，被邀请的讲师，顾问委员会和社区参与者汇集分子科学和工程专家，以应对这一网络培养挑战。该项目将建立一个计算分子科学教育研究所，该研究所将旨在创建一个可持续的生态系统，用于培训分子模拟CI中的下一代研究劳动力。该项目将包括用于培训高级计算工具的教育模块，同时加强对基本理论概念的基本理解。该项目将涵盖夏季/冬季学校的高级计算技术培训，并增强早期研究人员的同伴网络，基于Web的内容，以支持更大范围的培训，以及课程和教学材料，用于本科和研究生课程，以支持CMSE的课程开发。该项目将通过在计算和数据科学方面提供关键工具来培训化学工程，分子和材料科学，化学和生物物理学领域的下一代专业人员。该奖项反映了NSF的法定任务，并被认为是值得通过基金会的智力优点和更广泛的影响审查标准通过评估来进行评估的。