Multimodal Molecular Structure, Natural Language, Reaction Knowledge Representation, and Knowledge Base Construction
Create a dynamic, searchable database and knowledge base(s) for chemical information
Leveraging NCSA Supercomputing Resources to Develop a MMLI Database
Transition cyberinfrastructure to production, providing an expanding user base with real-time, self-serve access to datasets and compute resources
Developing an Integrated Synthesis Planning Tool for Retrosynthesis and Retrobiosynthesis
Combine chemical and enzymatic reactions in predicted synthesis routes
AI-Driven Biosynthesis Planning
Develop an integrated pathway design tool that captures novel enzymes, thermodynamic considerations, and enzyme redesign
Molecular Lego Kit Maker
Create a highly optimized algorithm that can be applied to a wide range of different molecular functions