AlphaSynthesis

THRUST 1

Thrust 1 is developing an AI-enabled synthesis planning tool for molecule discovery and manufacturing called AlphaSynthesis. AlphaSynthesis uses AI to identify the most effective and automatable synthetic routes to explore both chemical and biological catalysts for the manufacture and discovery of new molecules. The unique features of AlphaSynthesis include the following firsts:

synthesis framework, preferentially utilizing highly versatile building blocks and coupling reactions to maximize the efficiency, practicality and ease of small molecule making;
AI-driven synthesis design operable in both forward and reverse modes, to enable discovery and manufacturing goals, respectively;
integrating both chemical and biological catalysts;
driven by a dynamic database of chemical and biological catalytic reactions, the content of which will be continuously optimized via AI-guided automated experimentation;
building a chemical information knowledge base and database with efficient querying and search inferences for chemical and biological catalytic reactions.

The databases and knowledge bases curated from multi-modal datasets and literature will be utilized by the algorithms developed in AlphaSynthesis platform for application problems in the other three Thrusts.

CURRENT PROJECTS

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

AlphaSynthesis: Developing Algorithm Toolkit for Supporting Molecular Synthesis

Develop tools for supporting both chemical retrosynthesis and retrobiosynthesis and apply AI-driven approaches to integrate them to find the best plans and deploy on chemical synthesizers.

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