POSE: Phase II: Building open source ecosystems in molecular sciences through collaboration and technology

开放分子软件基金会（OMSF）的Karmen Condic-Jurkic和David Mobley获得了技术、创新和伙伴关系理事会（TIP）开放源代码生态系统（POSE）项目的奖励，以实现分子设计基础设施的民主化。计算机建模在包括化学和生物学在内的现代科学中起着关键作用，它提供了新的科学见解并推动了发现，包括指导针对目标应用的具有特定性质的分子的设计。然而，软件质量和可用性延迟了进展，因为许多新的创新实施得很差，难以使用，或者被锁定在付费墙后面，或者两者兼而有之。作为一个501(c)(3)非营利组织，OMSF寻求通过协作开发高质量的开源软件，在全球范围内解锁新的研究和创新，免费提供给科学界。我们的组织汇集了来自工业界和学术界的研究人员，共同开发分子科学的关键研究基础设施，并分享他们的专业知识。在这个项目中，我们将1)创建资源，以更好地支持开源分子软件项目及其社区，例如法律和培训材料；2)构建技术解决方案，提高软件质量和安全性；3)加强OMSF作为多机构协作开源项目的关键合作伙伴的地位，推动化学和生物学的科学前沿。该项目将通过透明的治理和开发实践，建立和支持强大和多样化的开源社区，帮助确保负责任和可持续的分子科学未来技术的创造和管理。开放分子软件基金会（OMSF）是一个非营利组织，其使命是促进分子科学领域的协作和支持开源项目生态系统。OMSF寻求解决建立和管理多机构合作的挑战，建立管理和管理协作开源项目的专业知识，提高研究软件质量，并在加速创新的同时探索可持续发展的途径。我们的目标是支持将最先进的方法系统地发展为稳定的、可定制的和可互操作的软件，以进一步扩展研究能力并改进建模结果。我们的方法包括与工业界和学术界的专家合作，协调努力，汇集资源，使所得材料广泛用于重复使用和进一步开发，以实现大规模合作和更具包容性的科学实践，并在全球范围内释放新的研究和创新潜力。作为这笔拨款的一部分，OMSF将创建资源，以更好地支持开源项目及其社区，例如：1)“分子科学OSE剧本”——结合了法律模板、用户和贡献者的入门指南和培训材料，以及项目的治理和管理流程；2)提高软件质量和安全性的技术解决方案，如可重用的工具包框架、项目cookie切分器、不同硬件平台上的自动化测试，以及通过分发系统进行部署；3)改进了大型、分布式和协作项目的组织框架，并为更广泛的社区提供了一个“中立的场所”，以解决计算分子科学中常见的基础设施挑战。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。

Karmen Condic-Jurkic and David Mobley of the Open Molecular Software Foundation (OMSF) are supported by an award from the Pathways to Enable Open-Source Ecosystems (POSE) program in the Directorate for Technology, Innovation and Partnerships (TIP) to democratize infrastructure for molecular design. Computer modeling plays a key role in modern science, including chemistry and biology, where it provides new scientific insights and drives discovery, including guiding the design of molecules with specific properties for target applications. However, software quality and availability delays progress, as many new innovations are poorly implemented and difficult to use, locked behind paywalls, or both. As a 501(c)(3) nonprofit, OMSF seeks to unlock new research and innovation globally via collaborative development of high-quality open source software, freely available to the scientific community. Our organization brings together researchers from industry and academia to jointly develop key research infrastructure for molecular sciences and share their expertise. In this project, we will 1) create resources to better support open source molecular software projects and their communities, such as legal and training materials; 2) build technical solutions to improve software quality and security; and 3) strengthen OMSF’s position as the key partner for multi-institutional collaborative open source projects pushing the scientific frontier in chemistry and biology. This project will build and support strong and diverse open source communities with transparent governance and development practices, helping ensure responsible and sustainable creation and stewardship of future technologies in molecular sciences.The Open Molecular Software Foundation (OMSF) is a nonprofit organization with a mission to facilitate collaboration and support an ecosystem of open source projects in molecular sciences. OMSF seeks to address the challenges of establishing and managing multi-institutional collaborations, build expertise in managing and governing collaborative open source projects, improve research software quality and explore pathways to sustainability while accelerating innovation. Our aim is to support systematic progression of state-of-the-art methods into stable, customizable, and interoperable software to further expand research capabilities and improve modeling outcomes. Our approach involves collaborating with experts from industry and academia, coordination of efforts, pooling resources and making resulting materials widely available for reuse and further development to enable large scale collaborations and more inclusive science practices, and to unlock new research and innovation potential on a global level. As a part of this grant, OMSF will create resources to better support open source projects and their communities, such as: 1) "molecular sciences OSE playbook" – a combination of legal templates, onboarding guides and training materials for users and contributors, and governance and management processes for projects; 2) technical solutions to improve software quality and security, such as reusable kit frameworks, project cookiecutters, automated testing on different hardware platforms, and deployment via distribution systems; and 3) improved organizational framework for large, distributed and collaborative projects and a “neutral ground” for the wider community to tackle common infrastructure challenges in computational molecular sciences.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.