S2I2: Impl: The Molecular Sciences Software Institute

S2I2：Impl：分子科学软件研究所

• 批准号: 2136142
• 负责人: Thomas Crawford
• 金额: $ 1500万
• 依托单位: Virginia Polytechnic Institute and State University
• 依托单位国家: 美国
• 项目类别: Cooperative Agreement
• 财政年份: 2021
• 资助国家: 美国
• 起止时间: 2021-08-01 至 2026-07-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2136142&HistoricalAwards=false
• 关键词: S2I2; Impl; Molecular; Sciences; Software

The Molecular Sciences Software Institute (MolSSI) is supported by a joint award from the Divisions of Chemistry (CHE) and Molecular and Cellular Biosciences (MCB) and the Office of Advanced Cyberinfrastructure (OAC). Since its launch in 2016, the MolSSI has served as a nexus for the broad computational molecular sciences community by providing software expertise, community engagement and leadership, and education and training. Through a broad array of software infrastructure projects, teaching workshops, and community outreach, the MolSSI catalyzes the scientific advances needed to solve emerging scientific computing Grand Challenges. In its next phase, supported by this award, the MolSSI will capitalize on this success by continuing and extending its efforts for an even broader impact on our community's ability to address key scientific areas, including developing new energy technologies, fighting COVID-19 and future pandemics, developing climate solutions, exploring quantum information sciences, artificial intelligence and machine learning, and developing a more diverse and resilient workforce.Through the MolSSI's Software Scientists – a team of software engineering experts, drawn from the molecular sciences, computer science, and applied mathematics – the Institute will promote improved interoperability of community codes, easier deployment on heterogenous computing architectures, and greater parallel scalability of existing and emerging theoretical models. The MolSSI will help train the next generation of computational molecular scientists in modern software engineering tools and best practices through its Education Initiative that annually reaches thousands of students worldwide and its Software Fellowship program, which has already benefitted nearly 100 graduate students and postdoctoral fellows across the U.S. The MolSSI's Software Workshop program will bring the community together to identify and address the highest priority challenges and the MolSSI's Discovery, Outreach, and Sustainability programs will provide a key mechanism for community buy-in, provide insight into the needs of the molecular sciences community, and facilitate interactions among its members. The MolSSI's ultimate goal is to enable new science and broader impacts by building a community of molecular scientists prepared to provide solutions to problems impacting national health, social, environmental, and economic challenges.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.

分子科学软件研究所 (MolSSI) 得到了化学部 (CHE)、分子和细胞生物科学部 (MCB) 以及高级网络基础设施办公室 (OAC) 的联合资助。自 2016 年推出以来，MolSSI 通过提供软件专业知识、社区参与和领导以及教育和培训，成为广泛的计算分子科学社区的纽带。 通过广泛的软件基础设施项目、教学研讨会和社区外展，MolSSI 促进了解决新兴科学计算重大挑战所需的科学进步。 在下一阶段，在该奖项的支持下，MolSSI 将利用这一成功，继续并扩大其努力，对我们社区解决关键科学领域的能力产生更广泛的影响，包括开发新能源技术、抗击 COVID-19 和未来的流行病、开发气候解决方案、探索量子信息科学、人工智能和机器学习，以及培养更加多元化和有弹性的劳动力队伍。通过 MolSSI 的软件科学家 – 一个由来自分子科学、计算机科学和应用数学领域的软件工程专家组成的团队——该研究所将促进社区代码的互操作性的提高、异构计算架构上的更容易部署以及现有和新兴理论模型的更大的并行可扩展性。 MolSSI 将通过每年覆盖全球数千名学生的教育计划和软件奖学金计划，帮助培训下一代计算分子科学家掌握现代软件工程工具和最佳实践，该计划已使美国各地近 100 名研究生和博士后研究员受益。MolSSI 的软件研讨会计划将让社区聚集在一起，识别和解决最优先的挑战，以及 MolSSI 的发现、推广和可持续发展 计划将为社区支持提供关键机制，深入了解分子科学界的需求，并促进其成员之间的互动。 MolSSI 的最终目标是通过建立一个分子科学家社区来实现新的科学和更广泛的影响，为影响国家健康、社会、环境和经济挑战的问题提供解决方案。该奖项反映了 NSF 的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。