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Skip to content
  • About
    • Overview
    • Partner Institutions
    • Our Facilities
    • MMLI Fellowship Program
    • MATRIX Fellowship Program
    • Job Openings
    • Seed Grant Program
    • Opportunities for MMLI Trainees
  • People
    • Overview
    • Leadership
    • External Advisory Board
    • Industrial Partners
    • MMLI Community Spotlights
  • Research
    • Overview
    • Synthesis Planning
    • Catalyst Discovery
    • Molecule & Material Manufacturing
    • Molecule & Material Discovery
  • Education & Workforce Development
    • Overview
    • Become an Education Partner
    • Education Resources
    • Projects
    • Escape Room – Lab 217
    • Molecule Maker Lab in a Box
    • Digital Molecule Maker
  • Resources
    • Publications
    • AlphaSynthesis
    • Source Code
    • Data Sets
  • MMLI Symposium
    • MMLI Symposium 2025
    • Agenda
    • Location
    • Speakers
    • Posters
AI-Enabled Synthesis Planning
NEWS & EVENTS CONTACT

THRUST 1

Thrust 1 is developing a platform of new AI tools that will solve chemistry problems – called AlphaSynthesis. One of these tools will be a new AI-enabled synthesis planning tool for molecule discovery and manufacturing 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 this planning tool will 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 tools in the AlphaSynthesis platform for application problems in the other three Thrusts.

CURRENT PROJECTS

LEAD RESEARCHERS

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Synthesis Planning
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Synthesis Planning
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Synthesis Planning
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Synthesis Planning
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Synthesis Planning
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Synthesis Planning
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Synthesis Planning
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The Molecule Maker Lab Institute is an AI Institute for Molecular Discovery, Synthesis Strategy, and Manufacturing supported by the U.S. National Science Foundation under Award No. 2019897. Any opinions, findings and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the U.S. National Science Foundation.

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