The six structures placed in the center are materials invented by the Yaghi group. From left to right in the top row are metal-organic frameworks, covalent organic frameworks, and zeolitic imidazolate frameworks, and in the bottom row metal triazolates, metal-organic polyhedra, and metal catecholates. The panel on the left is a figure of a multivariable metal-organic framework found to have sequences of functionalities capable of highly selective separation of carbon dioxide, while the panel on the right is a covalent organic framework composed entirely of light elements (B, O, C) and represents a new class of porous crystals. In the Yaghi group students are free to explore new directions in reticular materials research and experience the thrill of discovery by making new forms of matters and studying their benefit to society.

The Yaghi group is developing the science and applications of precise assembly of materials by the molecular building block approach. To do this, we use reticular chemistry where molecular building blocks (organic molecules, inorganic clusters and complexes, proteins, peptides, and dendrimers) are linked into extended frameworks using strong bonds. This chemistry allows us to translate the high functionality of molecules into solids without losing the robustness needed for making useful materials, or the dynamics and molecular flexibility required for highly functional materials. Thus in our group new materials are created by 'stitching' metal-ions and metal complexes with organic linkers to make extended porous frameworks called metal-organic frameworks (MOFs), and zeolitic imidazolate frameworks (ZIFs). We also link organic units together to make covalent organic frameworks (COFs). This approach is elaborated to make metal-catecholates (CATs) and metal triazolates (METs). These are all new classes of porous crystals made by our group, and studied for their applications to clean energy storage and generation, clean water generation and delivery, supercapacitors, thermal batteries, ion-conductivity, electronic conductivity, and drug delivery.
 

• Metal-organic frameworks: assembly of transition metal ions and main group ions with organic linkers (Read more: Nature, YouTube video, C&EN)
• Covalent organic frameworks: assembly of organic building units held together by strong covalent bonds and light elements (B, O, C, N) (Read more: C&EN, Science)
• Zeolitic imidazolate frameworks: assembly of imidazolate (and its derivatives) and transition metal ions as well as main group elements (Read more: RSC website)
• Metal-organic polyhedra: assembly of metal ions and organic links to make discrete porous molecules with faceted polyhedra
• New porous crystals based on catecholates, triazine and other link functionalities including peptides and proteins to make porous bioframeworks
• Developing strategies for making crystalline solids with ultra-high porosity and very low density, and their use as gas storage materials and as electronic materials (Read more: C&EN #1, C&EN #2)

• The Chemistry and Applications of Metal-Organic Frameworks, H. Furukawa, K. E. Cordova, M. O'Keeffe, O. M. Yaghi, Science, 2013, 341, 1230444.
• New Porous Crystals of Extended Metal-Catecholates, M. Hmadeh, Z. Lu, Z. Liu, F. Gándara, H. Furukawa, S. Wan, V. Augustyn, R. Chang, L. Liao, F. Zhou, E. Perre, V. Ozolins, K. Suenaga, X. Duan, B. Dunn, Y. Yamamto, O. Terasaki, O. M. Yaghi, Chem. Mater., 2012, 24, 3511-3513.
• Porous, Conductive Metal-Triazolates and Their Structural Elucidation by the Charge-Flipping Method, F. Gándara, F. J. Uribe-Romo, D. K. Britt, H. Furukawa, L. Lei, R. Cheng, X. Duan, M. O'Keeffe, O. M. Yaghi, Chem. Eur. J., 2012, 18, 10595-10601.
• Ultra-High Porosity in Metal-Organic Frameworks, H. Furukawa, N. Ko, Y. B. Go, N. Aratani, S. B. Choi, E. Choi, A. O. Yazaydin, R. Q. Snurr, M. O'Keeffe, J. Kim, O. M. Yaghi, Science, 2010, 239, 424-428.
• Synthesis, Structure, and Carbon Dioxide Capture Properties of Zeolitic Imidazolate Frameworks, A. Phan, C. J. Doonan, F. J. Uribe-Romo, C. B. Knobler, M. O'Keeffe, O. M. Yaghi, Acc. Chem. Res., 2010, 43, 58-67.
• Reticular Chemistry of Metal-Organic Polyhedra, D. J. Tranchemontagne, Z. Ni, M. O'Keeffe, O. M. Yaghi, Angew. Chem. Int. Ed., 2008, 47, 5136-5147.
• Designed Synthesis of 3D Covalent Organic Frameworks, H. M. El-Kaderi, J. R. Hunt, J. L. Mendoza-Cortés, A. P. Côté, R. E. Taylor, M. O'Keeffe, O. M. Yaghi, Science, 2007, 316, 268-272.
• Reticular Synthesis and the Design of New Materials, O. M. Yaghi, M. O'Keeffe, N. W. Ockwig, H. K. Chae, M. Eddaoudi, J. Kim, Nature, 2003, 423, 705-714.

A hand-held device filled with a porous metal-organic framework, MOF-303, is capable of harvesting water from desert air without any power or energy input aside from the ambient sunlight at Death Valley, a location known for being the hottest place on Earth and the driest desert in North America. This photo shows a prototype of the device designed by Yaghi Group positioned at Furnace Creek— within Death Valley — in California.

The majority of the world population lives in water-stressed regions where access to fresh and clean water is limited. Nevertheless, our atmosphere contains about 13,000 trillion liters of water vapor at any given time, more than all rivers and lakes combined. Although many solutions have been proposed for harvesting water from fog and high humidity climates, to date no efficient technology exists for harvesting water from arid regions of the world where it is most needed. In 2014, the Yaghi Group showed in a groundbreaking report that MOFs and COFs can be tailored to harvest drinking water from desert air. Further physical characterization revealed that the high water affinity of these MOF materials is due to water binding to their pores in exactly the same way as water molecules in ice. In essence, inside these MOFs, one has solid water (i.e. ice fragments) forming at room temperature. To get the water out, as the goal is liquid water, one simply heats the materials to a mere 45 ºC. This provides enough energy to release the water from the pores to make clean water. The power of MOFs and COFs for harvesting water from air was demonstrated when Yaghi's group collected drinkable amount of water with MOF water harvesters in both Arizona and Death Valley deserts during the hottest and driest time of the year with no external power source. Our MOF water harvesting technology has been showcased at the 2017 World Economic Forum as one of the top ten emerging technologies to change the world. IUPAC in 2019 also named our MOF water harvesting one of the top 10 breakthroughs in chemistry.
 

• Design and synthesis of MOFs and COFs for water harvesting (Read more: Innovation & Tech Today)
• Physical characterization of the mechanisms of water sorption in MOFs and COFs (Read more: Berliner Zeitung)
• MOF/COF water harvester device engineering (Read more: Science)
• Field trials of harvesting water from desert air (Read more: Nature, Berkeley News)

• MOF water harvester produces water from Death Valley desert air in ambient sunlight, W. Song, Z. Zheng, A. H. Alawadhi, O. M. Yaghi, Nat. Water, 2023, 1, 626-634.
• Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting, N. Hanikel, X. Pei, S. Chheda, H. Lyu, W. Jeong, J. Sauer, L. Gagliardi, O. M. Yaghi, Science, 2021, 374, 454-459.
• Rapid Cycling and Exceptional Yield in a Metal-Organic Framework Water Harvester, N. Hanikel, M. S. Prévot, F. Fathieh, E. A. Kapustin, H. Lyu, H. Wang, N. J. Diercks, T. G. Glover, O. M. Yaghi, ACS Cent. Sci., 2019, 5, 1699-1706.
• Practical Water Production from Desert Air, F. Fathieh, M. J. Kalmutzki, E. A. Kapustin, P. J. Waller, J. Yang, O. M. Yaghi, Sci. Adv., 2018, 4, eaat3198.
• Water Harvesting from Air with Metal-Organic Frameworks Powered by Natural Sunlight, H. Kim, S. Yang, S. R. Rao, S. Narayanan, E. A. Kapustin, H. Furukawa, A. S. Umans, O. M. Yaghi, E. N. Wang, Science, 2017, 356, 430-434.
• Water Adsorption in Porous Metal-Organic Frameworks and Related Materials, H. Furukawa, F. Gándara, Y.-B. Zhang, J. Jiang, W. L. Queen, M. R. Hudson, O. M. Yaghi, J. Am. Chem. Soc., 2014, 136, 4369-4381.

COF-505 is the first materials to be woven at the atomic and molecular Levels. It is a 3D covalent organic framework made by weaving together molecular helical organic threads, a fabrication technique that yields significant advantages in structural flexibility, resiliency and reversibility over previous COFs.

There are many different ways to make materials on the nano or molecular scale but weaving, the oldest and most enduring method of making fabrics, has not been one of them - until the Yaghi Group in 2016 created the first materials woven at the atomic and molecular Levels, COF-505. In this first study, the Yaghi Group used a copper(I) complex as a template for bringing threads of the organic compound “phenanthroline” into a woven pattern to produce an immine-based framework they dubbed COF-505. Through X-ray and electron diffraction characterizations, the researchers discovered that the copper(I) ions can be reversibly removed or restored to COF-505 without changing its woven structure. Demetalation of the COF resulted in a tenfold increase in its elasticity and remetalation restored the COF to its original stiffness. We took advantage of the unusual property of molecular weaving to make polymer composites stronger, tougher, and more resistant to fracture by threading polymer strands through the woven network. When we add a small amount (1%) of these woven COF crystals to other materials such as polymer or plastic in this case, the materials become significantly tougher and can have a high tolerance for damages and fractures. This could have a huge impact on the materials industry. Using reticular synthesis, we have also created a new type of 2D and 3D materials from millions of identical, interlocking molecules that are flexible, strong and resilient, like the chain mail that protected medieval knights.
 

• Strategies of molecular weaving in MOFs and COFs (Read more: Science)
• Molecular weaving as materials (Read more: Berkeley Chemistry News)
• New flexible and resilient structures (Read more: C&EN)

• The propensity for covalent organic frameworks to template polymer entanglement, S. E. Neumann, J. Kwon, C. Gropp, L. Ma, R. Giovine, T. Ma, N. Hanikel, K. Wang, T. Chen, S. Jagani, R. O. Ritchie, T. Xu, O. M. Yaghi, Science, 2024, 383, 626-634.
• Molecular weaving of chicken-wire covalent organic frameworks, X. Han, T. Ma, B. L. Nannenga, X. Yao, S. E. Neumann, P. Kumar, J. Kwon, Z. Rong, K. Wang, Y. Zhang, J. A. R. Navarro, R. O. Ritchie, Y. Cui, O. M. Yaghi, Chem, 2023, 9, 2509-2517.
• Catenated covalent organic frameworks constructed from polyhedra, T. Ma, Y. Zhou, C. S. Diercks, J. Kwon, F. Gándara, H. Lyu, N. Hanikel, P. Pena-Sánchez, Y. Liu, N. J. Diercks, R. O. Ritchie, D. M. Proserpio, O. Terasaki, O. M. Yaghi, Nat. Synth., 2023, 2, 286-295.
• Molecular Weaving of Covalent Organic Frameworks for Adaptive Guest Inclusion, Y. Liu, Y. Ma, J. Yang, C. S. Diercks, N. Tamura, F. Jin, O. M. Yaghi, J. Am. Chem. Soc., 2018, 140, 16015-16019.
• Weaving of Organic Threads into a Crystalline Covalent Organic Framework, Y. Liu, Y. Ma, Y. Zhao, X. Sun, F. Gándara, H. Furukawa, Z. Liu, H. Zhu, C. Zhu, K. Suenaga, P. Oleynikov, A. S. Alshammari, X. Zhang, O. Terasaki, O. M. Yaghi, Science, 2016, 351, 365-369.

We have trained Large language models (LLMs) such as ChatGPT to perform the research tasks of text mining, image mining, advising, supervising, molecular editing, essentially functioning as a research group.

We develop generative artificial intelligence (AI) models and use large language models (LLMs) to accelerate discovery of MOFs and COFs in reticular chemistry. These models are used to augment our laboratory research, helping us build knowledge from literature and our own laboratory for design of materials, and to collect and interpret experimental data. We are working intensively on developing these concepts and methods for their routine use in scientific research, including automated prompt engineering, knowledge and tool augmentation, and for fine-tuning reticular materials for applications to water harvesting and carbon capture. Our recent results show how these 'chemistry-aware' models can be integrated into existing practices of reticular chemistry and tailored to specific tasks, transforming the traditional 'make, characterize, use' protocol driven by empirical knowledge into a discovery routine based on finding synthesis-structure-property-performance relationships. These modularized LLM agents with tool making and using ability can be subsequently integrated in a multi-agentic system within a laboratory environment to collaborate with chemists to streamline labor-intensive research tasks and accelerate the materials discovery cycle. We are exploring how LLMs can lower the barriers to applying generative AI and data-driven workflows to address the crystallization challenges of reticular structures. On a fundamental level, we wish to equip chemists, both computational and experimental, with the insights necessary to harness the capabilities of AI for advancing material discovery and enable what we call the 'digital discovery cycle'. Here, robotics, image recognition, building datasets, and using machine learning are combined to discover new materials for tackling the climate problem and to do so better and faster than what we can do today.
 

• Generative artificial intelligence (AI) for MOF and COF discoveries
• Large language models (LLMs): Text Mining, Image Mining, ChatGPT Supervisor, Molecular Editing, ChatGPT Research Group (Read more: Phys.org)
• Robotics
• Machine Learning

• Image and data mining in reticular chemistry powered by GPT-4V, Z. Zheng, Z. He, O. Khattab, N. Rampal, M. A. Zaharia, C. Borgs, J. T. Chayes, O. M. Yaghi, Digital Discovery, 2024, 3, 491-501.
• Shaping the Water-Harvesting Behavior of Metal-Organic Frameworks Aided by Fine-Tuned GPT Models, Z. Zheng, A. H. Alawadhi, S. Chheda, S. E. Neumann, N. Rampal, S. Liu, H. L. Nguyen, Y. Lin, Z. Rong, J. I. Siepmann, L. Gagliardi, A. Anandkumar, C. Borgs, J. T. Chayes, O. M. Yaghi, J. Am. Chem. Soc., 2023, 145, 28284-28295.
• ChatGPT Research Group for Optimizing the Crystallinity of MOFs and COFs, Z. Zheng, O. Zhang, H. L. Nguyen, N. Rampal, A. H. Alawadhi, Z. Rong, T. Head-Gordon, C. Borgs, J. T. Chayes, O. M. Yaghi, ACS Cent. Sci., 2023, 9, 2161-2170.
• A GPT-4 Reticular Chemist for Guiding MOF Discovery, Z. Zheng, Z. Rong, N. Rampal, C. Borgs, J. T. Chayes, O. M. Yaghi,, Angew. Chem. Int. Ed., 2023, 62, e2023119.
• ChatGPT chemistry assistant for text mining and the prediction of MOF synthesis, Z. Zheng, O. Zhang, C. Borgs, J. T. Chayes, O. M. Yaghi, J. Am. Chem. Soc., 2023, 145, 18048-18062.

From left to right are illustrations of gases/molecules such as hydrogen, methane, carbon dioxide, and water which the Yaghi group has been studying and has uncovered their selective uptake into metal-organic frameworks (MOFs) and other reticular materials. Highly crystalline and well-shaped crystals can be made in our laboratory. Through our long-standing collaboration with BASF, it has become possible to make these materials in ton quantities. We have shown that fuel tanks filled with our materials can store double, and in many cases, triple the amount of methane and such automobiles were driven 28,000 km in four continents by German explorers without loss of the efficiency of MOF fuel tanks thus demonstrating that MOF fuel tanks are competitive with CNG. On the right are shown crystals of a MOF where our group has been able to expose metal sites and for the first time pin-point their location by single crystal x-ray diffraction techniques and demonstrate their efficiency in capturing carbon dioxide. In the Yaghi group students are working on materials beyond MOFs (e.g. COFs, ZIFs and METs) for clean energy applications.

The Yaghi group was the first to uncover the porosity of MOFs. In 1998 and 1999, we reported their synthesis and architectural stability. Using gas adsorption isotherms we showed that zinc terephthalate MOFs (MOF-2 and MOF-5) retain their open structure in the absence of guests and that gases can pass in and out of the pores with full retention of the MOF structure. Since then we showed that MOFs can be functionalized and their components (metal containing units and organic links) can be widely varied. This made available a large class of MOF materials whose gas adsorption properties continue to be studied by our group. Specifically, we have several ongoing programs focused on hydrogen storage and methane storage and transport for automobile fueling. We also work extensively on carbon capture from the atmosphere, automobiles and power plants. More recently, we have initiated research programs where it is possible to use amyloids (long known to be important in the onslaught of diseases such as Alzheimer's) for demonstrating that lysine functionalities can trap carbon dioxide in the presence of water. MOFs are also being investigated in our group for their applications to clean water using artificial leaf constructs, and as thermal batteries for heating and cooling automobiles.
 

• Exceptional hydrogen uptake capacity in MOFs, COFs, ZIFs, and their functionalized forms. New strategies for room temperature storage of hydrogen in metal cluster- containing MOFs (Read more: C&EN, RSC website)
• MOFs, COFs, and ZIFs for methane storage and separation from natural gas. Use of methane filled MOFs for automobile fueling (Read more: C&EN)
• Carbon dioxide capture from the atmosphere, automobiles and power plants using MOFs, COFs, and ZIFs. Developing strategies derived from —biological systems where carbon dioxide can be stored and fixed to make fuels (Read more: the New York Times #1, the New York Times #2, RSC website #1, RSC website #2)
• Use of MOFs to trap water from the atmosphere and releasing it as means of purification and transport (i.e. dehumidification for drinking water without electric power)
• Applications of MOFs with ultra-high capacity for water in thermal battery applications for heat exchange in automobiles (Read more: SAE International)

• Metal-Organic Frameworks with Precisely Designed Interior for Carbon Dioxide Capture in the Presence of Water, A. M. Fracaroli, H. Furukawa, M. Suzuki, M. Dodd, S. Okajima, F. Gándara, J. A. Reimer, O. M. Yaghi, J. Am. Chem. Soc., 2014, 136, 8863-8866.
• High Methane Storage Capacity in Aluminum Metal-Organic Frameworks, F. Gándara, H. Furukawa, S. Lee, O. M. Yaghi, J. Am. Chem. Soc., 2014, 136, 5271-5274.
• Water Adsorption in Porous Metal-Organic Frameworks and Related Materials, H. Furukawa, F. Gándara, Y.-B. Zhang, J. Jiang, W. L. Queen, M. R. Hudson, O. M. Yaghi, J. Am. Chem. Soc., 2014, 136, 4369-4381.
• Designed Amyloid Fibers as Materials for Selective Carbon Dioxide Capture, D. Li, H. Furukawa, H. Deng, C. Liu, O. M. Yaghi, D. S. Eisenberg, Proc. Natl. Acad. Sci. U.S.A., 2014, 111, 191-196.
• Storage of Hydrogen, Methane, and Carbon Dioxide in Highly Porous Covalent Organic Frameworks for Clean Energy Applications, H. Furukawa, O. M. Yaghi, J. Am. Chem. Soc., 2009, 131, 8875-8883.
• Highly Efficient Separation of Carbon Dioxide by a Metal-Organic Framework Replete with Open Metal Sites, D. Britt, H. Furukawa, B. Wang, T. G. Glover, O. M. Yaghi, Proc. Natl. Acad. Sci. U.S.A., 2009, 106, 20637-20640.
• Exceptional H₂ Saturation Uptake in Microporous Metal-Organic Frameworks, A. G. Wong-Foy, A. J. Matzger, O. M. Yaghi, J. Am. Chem. Soc., 2006, 128, 3494-3495.
• Design and Synthesis of an Exceptionally Stable and Highly Porous Metal-Organic Framework, H. Li, M. Eddaoudi, M. O'Keeffe, O. M. Yaghi, Nature, 1999, 402, 276-279.
• Establishing Microporosity in Open Metal-Organic Frameworks: Gas Sorption Isotherms for Zn(BDC) (BDC=1,4-Benzenedicarboxylate), H. Li, M. Eddaoudi, T. L. Groy, O. M. Yaghi, J. Am. Chem. Soc., 1998, 120, 8571-8572.