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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
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    • 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
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    • Posters

RESEARCH

NEWS & EVENTS CONTACT
An interdisciplinary team of chemists and computer scientists, the MMLI is a first-of-its-kind addition to our nation's research infrastructure.
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THRUST 1

AI-Enabled Synthesis Planning

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.
THRUST 1
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THRUST 2

AI-Enabled Catalyst Discovery

The AlphaSynthesis can be used for both manufacturing of target molecules with known functions (reverse synthesis) and discovery of molecules with new functions (forward synthesis). In both cases, identifying catalysts is critical to the success of implementing the synthetic routes. Therefore, the main goal of this Thrust is to develop new AI algorithms or approaches to discover and optimize catalysts that are required to implement the synthetic routes designed by AlphaSynthesis. In addition, these tools will be applied toward the realization of the four experimental endeavors and the catalysts required for the manufacturing of target molecules and materials in other Thrusts.

THRUST 2
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THRUST 3

AI-Enabled Manufacturing of Target Molecules and Materials

Inspired by exciting recent advances in molecule synthesis, the main goals of this Thrust are (1) to validate and test the AI-driven synthesis planning tool (Thrust 1) and the related AI tools for catalyst design and optimization (Thrust 2), and (2) to develop AI-driven tools for end-to-end optimization of entire synthesis plans. We will explore the retrosynthesis tool of AlphaSynthesis (reverse synthesis) to design synthetic routes for manufacturing of the following three target molecules with known functions: C2’epi amphotericin B (a novel potent and non-toxic antifungal drug candidate), artemisinin (a critical antimalaria drug), and Millad NX 8000 (an environmentally advantageous colorless, odorless thermoplastic clarifier for polypropylene). These routes will explore both chemical catalysis and biological catalysis.

THRUST 3
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THRUST 4

AlphaSynthesis Enabled Discovery of Novel Molecules & Materials

Organic photovoltaics (OPV) are next-generation devices for harvesting renewable energy that are becomingly increasingly desired over traditional silicon solar cells. The two primary challenges preventing the widespread adoption of OPV relative to silicon-based solar cells are inferior power conversion efficiency and apparent instability to sunlight. Therefore, the main goal of this Thrust is to develop new machine learning tools to guide the discovery of highly efficient and indefinitely stable organic photovoltaics via automated synthesis, manufacture, and testing at the device level.

THRUST 4
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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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