Algorithmic iterative reticular synthesis of zeolitic imidazolate framework crystals
Abstract The discovery of crystalline reticular materials remains largely trial-and-error despite their societal importance. We introduce our algorithmic iterative reticular synthesis (AIRES) cycle, which integrates automated synthesis, image recognition, single-crystal X-ray diffraction and, crucially, customized algorithmic decision-making, to maximize distinct crystal discoveries rather than optimizing single targets. Demonstrated on zeolitic imidazolate frameworks (ZIFs), AIRES achieves twice the discovery rate of random exploration, crystallizing 10 new linkers into diverse ZIF topologies and expanding the single-linker Zn-ZIF library by one-third. By transforming reticular synthesis from an empirical process to a systematic exploration, AIRES provides a scalable and efficient blueprint for accelerating materials discovery.
Authors
- Christian Borgs (ORCID: https://orcid.org/0000-0001-5653-0498)
- Thi Viet Bac Phung (ORCID: https://orcid.org/0000-0001-7717-2538)
- Jennifer Chayes (ORCID: https://orcid.org/0000-0003-4020-8618)
- Saumil Chheda (ORCID: https://orcid.org/0000-0002-0989-5707)
- Omar M. Yaghi (ORCID: https://orcid.org/0000-0002-5611-3325)
- Phuc Luong (ORCID: https://orcid.org/0000-0001-7821-295X)
- Mario Boley (ORCID: https://orcid.org/0000-0002-0704-4968)
- Hieu H. Pham (ORCID: https://orcid.org/0000-0003-4851-2518)
- Laurent El Ghaoui (ORCID: https://orcid.org/0000-0002-0499-5610)
- Théo Jaffrelot Inizan (ORCID: https://orcid.org/0000-0002-2433-1619)
- Dung D. Le (ORCID: https://orcid.org/0000-0003-0364-9393)
- Joachim Sauer (ORCID: https://orcid.org/0000-0001-6798-6212)
- Zichao Rong (ORCID: https://orcid.org/0000-0002-9014-9540)
- Zhiling Zheng (ORCID: https://orcid.org/0000-0001-6090-2258)
- Tùng Nguyen-Dang (ORCID: https://orcid.org/0000-0003-0275-6517)
- Zihao Chen (ORCID: https://orcid.org/0009-0005-4271-7434)
- Abdullah A. Alghamdi
- H. T. Nhan Luong (ORCID: https://orcid.org/0009-0006-0399-7442)
- Kevin Greco
- K. Huyen Bui (ORCID: https://orcid.org/0009-0005-0493-4833)
Institutions
- Center for Information Technology Research in the Interest of Society (US)
- Humboldt-Universität zu Berlin (DE)
- Kavli Energy NanoScience Institute (US)
- VinUniversity (VN)
- Monash University (AU)
- University of Haifa (IL)
- University of California, Berkeley (US)
Publication Details
- Journal
- Nature Synthesis
- Published
- 2025-11-25
- DOI
- https://doi.org/10.1038/s44160-025-00939-9
- Citations
- 1
- Primary Topic
- Metal-Organic Frameworks: Synthesis and Applications
- Type
- article
- Field-Weighted Citation Impact
- 0.54
Funders
- U.S. Department of Energy
- King Abdulaziz City for Science and Technology
- National Institutes of Health
- Office of Science
- Lawrence Berkeley National Laboratory