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| MolSSI | |
|---|---|
| Name | MolSSI |
| Type | Nonprofit |
| Founded | 2016 |
| Headquarters | Princeton, New Jersey |
| Key people | David Sherrill; Todd J. Martínez; Laura Gagliardi |
| Focus | Computational chemistry; software development; scientific infrastructure |
MolSSI
The Molecular Sciences Software Institute is a nonprofit research organization that supports computational chemistry, chemical physics, and materials science through software infrastructure, community building, and training. It serves as a nexus among academic groups, national laboratories, and industry partners including Princeton University, Massachusetts Institute of Technology, California Institute of Technology, Argonne National Laboratory, Lawrence Berkeley National Laboratory, and Oak Ridge National Laboratory. MolSSI emphasizes reproducibility, interoperability, and sustainable development of electronic structure, molecular dynamics, and multiscale modeling tools.
MolSSI was established in 2016 with funding from the National Science Foundation to address fragmentation in computational science toolchains and to foster durable software ecosystems. Founding collaborators included faculty and researchers from Duke University, University of Illinois Urbana–Champaign, University of California, Berkeley, University of Colorado Boulder, and Rutgers University. Early milestones involved workshops at Princeton University, pilot projects coordinated with the Air Force Research Laboratory, and strategic planning with stakeholders from IBM Research, Microsoft Research, and Google Research. Over time the institute organized community meetings at venues such as the Gordon Research Conferences, the American Chemical Society national meetings, and the SIAM conferences to align priorities across simulation communities.
The institute’s mission is to advance scientific discovery by improving software and computational workflows used by researchers at institutions including Harvard University, Stanford University, Yale University, and Columbia University. Objectives include establishing best practices for software engineering adopted by groups working on projects like Q-Chem, Psi4, NWChem, GROMACS, and LAMMPS, promoting standards such as the Chemical JSON and interoperable APIs, and supporting initiatives that connect to facilities like Oak Ridge Leadership Computing Facility and National Energy Research Scientific Computing Center. Strategic goals involve workforce development linked to programs at University of Illinois, University of Michigan, and Georgia Institute of Technology.
The institute operates under a leadership team that has included directors and deputy directors with appointments or affiliations at Duke University, Princeton University, and Emory University. Governance features an external advisory board composed of representatives from Sandia National Laboratories, Los Alamos National Laboratory, Lawrence Livermore National Laboratory, and private sector partners such as Schrödinger, Inc., BASF, and ExxonMobil Research. Operational divisions coordinate software engineering, education, and community engagement, working alongside program managers who liaise with academic centers like University of Wisconsin–Madison, University of Texas at Austin, and Ohio State University.
MolSSI runs fellowship and sabbatical programs that place researchers at institutions including Imperial College London, University of Cambridge, and ETH Zurich. Projects have encompassed development of workflow systems compatible with Conda, Docker, and Singularity container environments, tooling that integrates with cloud providers like Amazon Web Services, Google Cloud Platform, and Microsoft Azure, and metadata standards informed by collaborations with DataCite and ORCID. Community-driven competitions and hackathons have been hosted at venues such as Argonne National Laboratory and Brookhaven National Laboratory to accelerate work on reproducible benchmark suites and datasets used in studies by teams at Columbia University and Brown University.
The institute contributes to and incubates open-source projects related to electronic structure theory and molecular dynamics including utilities designed to interoperate with software packages like Psi4, PySCF, ORCA, TURBOMOLE, CP2K, AMBER, and CHARMM. MolSSI promotes software citation standards aligned with practices advocated by Force11 and provides templates for packaging in ecosystems such as PyPI and Conda Forge. Tooling and libraries developed under its auspices have been adopted by research groups at University of California, San Diego, Purdue University, University of North Carolina at Chapel Hill, and University of Pennsylvania for high-throughput screening and data-driven modeling.
Educational efforts include tutorials, workshops, and summer schools tailored for students and researchers from institutions including University of Toronto, McGill University, University of British Columbia, and Sorbonne University. Curriculum modules emphasize reproducible workflows, testing frameworks, and continuous integration practices employed at organizations like GitHub and GitLab. Outreach extends to underrepresented groups through partnerships with programs at Howard University, Spelman College, and the National Organization for the Professional Advancement of Black Chemists and Chemical Engineers to broaden participation in computational molecular sciences.
MolSSI maintains formal collaborations with national consortia and facilities such as the DOE Office of Science, NSF Directorate for Mathematical and Physical Sciences, European Molecular Biology Laboratory, and collaborative research centers at Max Planck Society institutes. Industrial collaborations include technology transfer and joint projects with companies like Intel Corporation, NVIDIA, and Amazon Web Services to optimize codes for heterogeneous architectures including GPU-accelerated systems and exascale platforms. Academic research networks involved in joint grants include investigators from Cornell University, Princeton University, Johns Hopkins University, and Rice University.
Category:Scientific organizations Category:Computational chemistry