AI-Enabled Synthesis Planning

Thrust 1

In Thrust 1 of the MMLI, we will develop 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.

The Lead Researchers: