Nature Synthesis
Algorithmic Iterative Reticular Synthesis of Zeolitic Imidazolate Framework Crystals
Z. Rong, Z. Chen, F. Luong, S. Chheda, N. Luong, Z. Zheng, K. Greco, A. Alghamdi, K. H. Bui, T. J. Inizan, T. Nguyen-Dang, H. H. Pham, D. Le, J. Sauer, V. B. T. Phung, J. Chayes, C. Borgs, M. Boley, L. E. Ghaoui, O. M. Yaghi
The discovery of crystalline reticular materials remains largely trial-and-error despite their societal importance. We introduce an Algorithmic Iterative Reticular Synthesis (AIRES) cycle, which integrates automated synthesis, image recognition, single crystal X-ray diffraction, and customized algorithmic decision-making—crucially, to maximize distinct crystal discoveries rather than optimizing single targets. Demonstrated on zeolitic imidazo44 late frameworks (ZIFs), AIRES achieved 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 pro47 cess to a systematic exploration, AIRES provides a scalable and efficient blueprint for accelerating materials discovery.