S2I2: Impl: The Molecular Sciences Software Institute

分子科学软件研究所（MolSSI）将成为全球计算分子科学家社区的科学研究，教育和科学合作的焦点。 MolSSI旨在通过多种方式参与计算分子科学社区来实现这些目标，以消除经常发生在小型单一研究人员群体中的创新与在整个社区科学生产中使用的软件中实现这些想法之间的障碍。因此，伟大的想法将不会在“只是让科学正确”的模式中枯萎，而是被纳入更广泛社区的可用软件中，以实现更大更好的分子科学。MolSSI将促进软件基础设施、教育、标准和最佳实践的重大进步。这些进展是至关重要的，因为它们需要解决分子科学的下一系列重大挑战。由研究所催化的活动将提高社区使用的软件的互操作性，使该软件更容易在目前存在的各种异构计算架构上使用，使现有和新兴的理论模型具有更大的可扩展性，并大大提高分子科学学生在软件设计和工程方面的培训。通过其多个机构的一系列外联工作，MolSSI将通过更有效地吸引和留住来自代表性不足群体的学生和教师，让社区参与进来，以增加其劳动力的多样性。 所有这些努力将导致从根本上和显着改善分子科学软件及其使用，这将减少或消除目前的延迟-通常是几年-在理论创新的实际实现。 最终，该研究所将使计算科学家能够更轻松地驾驭计算技术未来的颠覆性转变，最重要的是，解决比目前掌握的问题更大、更复杂的问题，并实现新的、更雄心勃勃的科学目标。这将加速基础科学转化为对经济和环境活力至关重要的新技术，并在全球范围内与欧洲、日本、和其他国家正在积极投资于先进的网络基础设施。MolSSI旨在通过多种方式参与计算分子科学社区来实现这些目标，以消除经常发生在小型单一网络中的创新之间的障碍。主要的研究小组和这些想法在软件中的实现，用于整个社区的科学生产。MolSSI将创建一个可持续发展的分子科学联盟，该联盟将为整个软件生态系统的代码和数据共享开发用例和标准，并成为全球计算分子科学家社区的科学研究，教育和科学合作的焦点。 该研究所将创建一个跨学科的软件科学家团队，他们将帮助开发软件框架，与社区代码开发人员互动，与网络基础设施的合作伙伴合作，与行业，政府实验室和国际努力形成互惠互利的联盟，并最终成为未来的专家和领导者。此外，该研究所将支持和指导一批软件研究员，他们在美国各地的研究小组中积极开发代码基础设施，反过来，他们将在更大的分子科学界内参与MolSSI的推广和教育活动。 通过一系列多机构的外联工作，该研究所将参与社区，通过更有效地吸引和留住来自代表性不足群体的学生和教师，增加其劳动力的多样性。 该研究所将通过提供研讨会，暑期学校，在线论坛和分子模拟和软件工程专业硕士课程来教育下一代软件开发人员。 MolSSI将由内部董事会和外部科学和软件咨询委员会指导，这两个委员会都由该领域的领导者组成，他们将与软件科学家和研究员一起工作，以确定关键的软件优先事项。 MolSSI将由社区贡献的劳动力、教育项目收入和许可证收入共同维持。总之，MolSSI的最终影响将是将基础科学转化为对经济、环境和人类健康至关重要的未来技术进步。

The Molecular Sciences Software Institute (MolSSI) will become a focus of scientific research, education and scientific collaboration for the worldwide community of computational molecular scientists. The MolSSI aims to reach these goals by engaging the computational molecular science community in multiple ways to remove barriers between innovations that often occur in small single-researcher groups and the implementation of these ideas in software that is used in the production of science by the entire community. Thus, great ideas will not languish in the "just get the science right" mode, but be incorporated into usable software for the wider community to enable bigger and better molecular science. The MolSSI will catalyze significant advances in software infrastructure, education, standards, and best-practices. These advances are critical because they are needed to address the next set of grand challenges in molecular science. Activities catalyzed by the Institute will improve the interoperability of the software used by the community, make easier the use of this software on the varied and heterogenous computing architectures that currently exist, enable greater scalability of existing and emerging theoretical models, as well as substantially improving the training of molecular-science students in software design and engineering. Through the range of outreach efforts by its multiple institutions, the MolSSI will engage the community to increase the diversity of its workforce by more effectively attracting and retaining students and faculty from underrepresented groups. All of these endeavors will result in fundamentally and dramatically improved molecular science software and its usage, that will reduce or eliminate the current delays - often by years - in the practical realization of theoretical innovations. Ultimately, the Institute will enable computational scientists to more easily navigate future disruptive transitions in computing technology, and most importantly, tackle problems that are orders of magnitude larger and more complex than those currently within their grasp and to realize new, more ambitious scientific objectives. This will accelerate the translation of basic science into new technologies essential to the vitality of the economy and environment, and to compete globally with Europe, Japan, and other countries that are making aggressive investments in advanced cyber-infrastructure.The MolSSI aims to reach these goals by engaging the computational molecular science community in multiple ways to remove barriers between innovations that often occur in small single- principle investigator groups and the implementation of these ideas in software that is used in the production of science by the entire community. The MolSSI will create a sustainable Molecular Sciences Consortium that will develop use cases and standards for code and data sharing across the software ecosystem and become a focus of scientific research, education and scientific collaboration for the worldwide community of computational molecular scientists. The Institute will create an interdisciplinary team of Software Scientists who will help develop software frameworks, interact with community code developers, collaborate with partners in cyber-infrastructure, form mutually productive coalitions with industry, government labs, and international efforts, and ultimately serve as future experts and leaders. In addition, the Institute will support and mentor a cohort of Software Fellows actively developing code infrastructure in research groups across the U.S., and, in turn, they will engage in MolSSI outreach and education activities within the larger molecular science community. Through a range of multi-institutional outreach efforts, the Institute will engage the community to increase the diversity of its workforce by more effectively attracting and retaining students and faculty from underrepresented groups. The Institute will educate the next generation of software developers by providing workshops, summer schools, on-line forums, and a Professional Master's program in molecular simulation and software engineering. MolSSI will be guided by an internal Board of Directors and an external Science and Software Advisory Board, both comprised of leaders in the field, who will work together with the Software Scientists and Fellows to establish the key software priorities. MolSSI will be sustained by a mix of labor contributed by the community, revenue from education programs and license revenues. In summary, the MolSSI's ultimate impact will be in the translation of basic science into future technological advances essential to the economy, environment, and human health.