Catalyzing the Future of Molecular Science
We are creating an independent, transparent, non-profit organization dedicated to computational chemistry and molecular simulation.
Our Vision
Computational molecular science as a reproducible, collaborative, and technology-driven discipline powered by open software, open data, and bridging industry, academia, and beyond.
Our Mission
To dramatically enhance discovery in materials, biomedical, and other molecular sciences through improvements in open-source software, interoperability, reproducibility, efficiency, and training.
Join us in building the future
We are currently engaging with industry and philanthropic partners to secure initial interest and funding for Computational Catalyst.
Take Our Survey Send an Emailinfo@computationalcatalyst.org
An evolution of the Molecular Sciences Software Institute
With roots in MolSSI’s nine years of leadership, Computational Catalyst carries forward that momentum while introducing a sustainable funding framework and a broader mission to accelerate discovery across the molecular sciences.
160+ publications
supported by MolSSI
10,000+ citations
to publications
37 workshops
with 1500+ participants led or supported by MolSSI
Shaping the next generation of Computational Molecular Scientists
“My entire lab’s ecosystem is built on principles, tools, and approaches I learned through the MolSSI”
“The MolSSI fellowship has been immensely valuable for my development as a software scientist, rather than merely a scientist who uses software”
4000+ students
from diverse backgrounds have participated in our workshops
132 fellows
MolSSI Software Fellows from 59 universities, mentored by experienced software scientists
Rating: "The MolSSI Fellowship is/was beneficial to my career"
Leading Computational Molecular Sciences Data
>6TB
high-quality QM data
120M calculations
requiring 25+ million CPU hours
Open-source software capable of millions of computations a day, geographically distributed throughout the world
Where do we go from here?
We have ambitious ideas, and we want your help to make them a reality
Infrastructure & Standards
- Establish common namespaces and data organization standards
- Develop & share unified architecture for molecular science workflows
- Create environments with thoughtful UI/UX design for molecular science
- Test, share, and implement reproducibility frameworks focused on the molecular sciences
Software
- Develop and/or support core open-source libraries for molecular modeling and simulation
- Integrate cutting-edge AI and machine learning techniques into the molecular sciences
- Implement and ensure interoperability between different tools and platforms
Education & Training
- Develop comprehensive training programs and resources for molecular scientists and software engineers
- Foster a community of practice around open-source molecular science tools
- Cultivate the next generation of molecular scientists via mentoring, internships, and fellowships
Proposed Initiatives
Catalyst Cloud
Secure, scalable cloud platform for molecular computations and data analysis
AI Toolkit
Comprehensive library of AI-powered molecular modeling and analysis tools
Catalyst Academy
Online courses and workshops in the molecular sciences
Catalyst DataHub
Centralized system for organizing, retrieving, and sharing of molecular data
Interoperability
Library and tools for developing workflows and integrating various molecular science software
Catalyst Mentorship Program
Connecting industry professionals with early-career scientists and developers
Catalyst Standards
Guidelines, standards, and best practices for interoperability and common namespaces
Catalyst Fellowship Program
Opportunities for early-career researchers to develop important software development skills under the guidance of experienced developers
Catalyst Conference
Platform for knowledge sharing and community building across industry, academia, and government
Help guide our priorities!
Your input and support could help guide the future of computational chemistry.
Take Our Survey Send an Emailinfo@computationalcatalyst.org