S2I2: Impl: The Molecular Sciences Software Institute

分子科学软件研究所(MolSSI)由化学(CHE)、分子和细胞生物科学部(MCB)和高级网络基础设施办公室(OAC)联合颁发的奖项支持。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界的纽带。通过广泛的软件基础设施项目、教学研讨会和社区推广，MolSSI促进了解决新出现的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，抗击新冠肺炎和未来的流行病，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，以及发展一支更多样化和更具弹性的劳动力。通过MolSSI的软件科学家-来自分子科学、计算机科学和应用数学的软件工程专家团队-该研究所将促进社区代码的更好互操作性，更容易在异类计算架构上部署。以及现有和新兴理论模型更大的并行可扩展性。MolSSI将通过其每年惠及全球数千名学生的教育计划及其软件奖学金计划，帮助培训下一代计算分子科学家的现代软件工程工具和最佳实践。MolSSI的软件研讨会计划将把社区聚集在一起，以确定和解决最优先的挑战，MolSSI的发现、拓展和可持续发展计划将为社区提供一个关键的机制，让他们对分子科学界的需求有深入的了解，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。该社区准备为影响国家健康、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优势和更广泛的影响审查标准进行评估，被认为值得支持。

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.