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

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.