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

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/蒙特卡罗的先进采样算法、数据科学和机器学习，使用越来越高端和复杂的软硬件资源。缺乏精心策划的培训材料和实践培训机会严重阻碍了下一代计算分子科学网络基础设施（CI）用户的进步。该项目将建立一个研究所，专注于为从事计算分子科学与工程（CMSE）的社区提供高级网络培训需求。为此，该项目将汇集分子科学和工程专家，通过核心委员会、特邀讲师、咨询委员会和社区参与者来解决这一网络培训挑战。该项目将建立一个计算分子科学教育研究所，旨在为培养下一代分子模拟CI研究人员创造一个可持续的生态系统。该项目将包括用于培训先进计算工具的教育模块，同时加强对潜在理论概念的基本理解。该项目将包括夏季/冬季学校，为早期研究人员提供先进计算技术的实践培训和加强同伴网络，为更大规模的培训提供网络内容，为本科生和研究生课程提供课程和教学材料，以支持CMSE的课程开发。该项目将通过提供计算和数据科学的关键工具，培养化学工程、分子和材料科学、化学和生物物理学等领域的下一代专业人才。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。

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.