Thrust 1 is developing an AI-enabled synthesis planning tool for molecule discovery and manufacturing that will be a component of AlphaSynthesis, a platform of new AI to solve chemistry problems. This new synthesis planning tool 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 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.