{"674478":{"#nid":"674478","#data":{"type":"news","title":"Georgia Tech and Meta Create Massive Open Dataset to Advance AI Solutions for Carbon Capture","body":[{"value":"\u003Cp\u003ETo avoid catastrophic climate impacts, excessive carbon emissions must be addressed. At this point, cutting emissions isn\u2019t enough. Direct air capture, a technology that pulls carbon dioxide out of ambient air, has great potential to help solve the problem.\u003C\/p\u003E\u003Cp\u003EBut there\u2019s a big challenge. For direct air capture technology, every type of environment and location requires a uniquely specific design. A direct air capture configuration in Texas, for example, would necessarily be different from one in Iceland. These systems must be designed with exact parameters for humidity, temperature, and air flows for each place.\u003C\/p\u003E\u003Cp\u003ENow, Georgia Tech and Meta have collaborated to produce a massive database, potentially making it easier and faster to design and implement direct air capture technologies. The open-source database enabled the team to train an AI model that is orders of magnitude faster than existing chemistry simulations. The project, named \u003Ca href=\u0022https:\/\/open-dac.github.io\/\u0022\u003EOpenDAC\u003C\/a\u003E, could accelerate climate solutions the planet desperately needs.\u003C\/p\u003E\u003Cp\u003EThe team\u2019s research was \u003Ca href=\u0022https:\/\/pubs.acs.org\/doi\/10.1021\/acscentsci.3c01629\u0022\u003Epublished\u003C\/a\u003E in \u003Cem\u003EACS Central Science\u003C\/em\u003E, a journal of the American Chemical Society.\u003C\/p\u003E\u003Cp\u003E\u201cFor direct air capture, there are many ideas about how best to take advantage of the air flows and temperature swings of a given environment,\u201d said \u003Ca href=\u0022https:\/\/research.gatech.edu\/andrew-medford\u0022\u003EAndrew J. Medford\u003C\/a\u003E, associate professor in the \u003Ca href=\u0022https:\/\/www.chbe.gatech.edu\/\u0022\u003ESchool of Chemical and Biomolecular Engineering\u003C\/a\u003E (ChBE) and a lead author of the paper. \u201cBut a major problem is finding a material that can capture carbon efficiently under each environment\u2019s specific conditions.\u201d\u003C\/p\u003E\u003Cp\u003ETheir idea was to \u201ccreate a database and a set of tools to help engineers broadly, who need to find the right material that can work,\u201d Medford said. \u201cWe wanted to use computing to take them from not knowing where to start to giving them a robust list of materials to synthesize and try.\u201d\u003C\/p\u003E\u003Cp\u003EContaining reaction data for 8,400 different materials and powered by nearly 40 million quantum mechanics calculations, the team believes it\u2019s the largest and most robust dataset of its kind.\u003C\/p\u003E\u003Ch3\u003EBuilding a Partnership (and a Database)\u003C\/h3\u003E\u003Cp\u003EResearchers with Meta\u2019s \u003Ca href=\u0022https:\/\/ai.meta.com\/\u0022\u003EFundamental AI Research (FAIR)\u003C\/a\u003E team were looking for ways to harness their machine learning prowess to address climate change. They landed on direct air capture as a promising technology and needed to find a partner with expertise in materials chemistry as it relates to carbon capture. They went straight to Georgia Tech.\u003C\/p\u003E\u003Cp\u003E\u003Ca href=\u0022https:\/\/research.gatech.edu\/david-s-sholl\u0022\u003EDavid Sholl\u003C\/a\u003E, ChBE professor, Cecile L. and David I.J. Wang Faculty Fellow, and director of Oak Ridge National Laboratory\u2019s \u003Ca href=\u0022https:\/\/www.ornl.gov\/content\/transformational-decarbonization-initiative\u0022\u003ETransformational Decarbonization Initiative\u003C\/a\u003E, is one of the world\u2019s top experts in metal-organic frameworks (MOFs). These are a class of materials promising for direct air capture because of their cagelike structure and proven ability to attract and trap carbon dioxide. Sholl brought Medford, who specializes in applying machine learning models to atomistic and quantum mechanical simulations as they relate to chemistry, into the project.\u003C\/p\u003E\u003Cp\u003ESholl, Medford, and their students provided all the inputs for the database. Because the database predicts the MOF interactions and the energy output of those interactions, considerable information was required.\u003C\/p\u003E\u003Cp\u003EThey needed to know the structure of nearly every known MOF \u2014 both the MOF structure by itself and the structure of the MOF interacting with carbon dioxide and water molecules.\u003C\/p\u003E\u003Cp\u003E\u201cTo predict what a material might do, you need to know where every single atom is and what its chemical element is,\u201d Medford said. \u201cFiguring out the inputs for the database was half of the problem, and that\u2019s where our Georgia Tech team brought the core expertise.\u201d\u003C\/p\u003E\u003Cp\u003EThe team took advantage of large collections of MOF structures that Sholl and his collaborators had previously developed. They also created a large collection of structures that included imperfections found in practical materials.\u003C\/p\u003E\u003Ch3\u003EThe Power of Machine Learning\u003C\/h3\u003E\u003Cp\u003E\u003Ca href=\u0022https:\/\/anuroopsriram.com\u0022\u003EAnuroop Sriram\u003C\/a\u003E, research engineering lead at FAIR and first author on the paper, generated the database by running quantum chemistry computations on the inputs provided by the Georgia Tech team. These calculations used about 400 million CPU hours, which is hundreds of times more computing than the average academic computing lab can do in a year.\u003C\/p\u003E\u003Cp\u003EFAIR also trained machine learning models on the database. Once trained on the 40 million calculations, the machine learning models were able to accurately predict how the thousands of MOFs would interact with carbon dioxide.\u003C\/p\u003E\u003Cp\u003EThe team demonstrated that their AI models are powerful new tools for material discovery, offering comparable accuracy to traditional quantum chemistry calculations while being much faster. These features will allow other researchers to extend the work to explore many other MOFs in the future.\u003C\/p\u003E\u003Cp\u003E\u201cOur goal was to look at the set of all known MOFs and find those that most strongly attract carbon dioxide while not attracting other air components like water vapor, and using these highly accurate quantum computations to do so,\u201d Sriram said. \u201cTo our knowledge, this is something no other carbon capture database has been able to do.\u201d\u003C\/p\u003E\u003Cp\u003EPutting their own database to use, the Georgia Tech and Meta teams identified about 241 MOFs of exceptionally high potential for direct air capture.\u003C\/p\u003E\u003Ch3\u003EMoving Forward With Impact\u003C\/h3\u003E\u003Cp\u003E\u201cAccording \u003Ca href=\u0022https:\/\/www.un.org\/en\/climatechange\/net-zero-coalition#:~:text=to%202010%20levels.-,To%20keep%20global%20warming%20to%20no%20more%20than%201.5%C2%B0,reach%20net%20zero%20by%202050.\u0022\u003Eto the UN\u003C\/a\u003E and most industrialized countries, we need to get to net-zero carbon dioxide emissions by 2050,\u201d said Matt Uyttendaele, director of Meta\u2019s FAIR chemistry team and a co-author on the paper. \u201cMost of that must happen by outright stopping carbon emissions, but we must also address historical carbon emissions and sectors of the economy that are very hard to decarbonize \u2014 such as aviation and heavy industry. That\u2019s why CO2 removal technologies like direct air capture must come online in the next 25 years.\u0022\u003C\/p\u003E\u003Cp\u003EWhile direct air capture is still a nascent field, the researchers say it\u2019s crucial that groundbreaking tools \u2014 like the OpenDAC database made available in the team\u2019s paper \u2014 are in development now.\u0026nbsp;\u003C\/p\u003E\u003Cp\u003E\u201cThere is not going to be one solution that will get us to net-zero emissions,\u201d Sriram said. \u201cDirect air capture has great potential but needs to be scaled up significantly before we can make a real impact. I think the only way we can get there is by finding better materials.\u201d\u003C\/p\u003E\u003Cp\u003EThe researchers from both teams hope the scientific community will join the search for suitable materials. The entire OpenDAC dataset project is open source, from the data to the models to the algorithms.\u003C\/p\u003E\u003Cp\u003E\u201cI hope this accelerates the development of negative-emission technologies like direct air capture that may not have been possible otherwise,\u201d Medford said. \u201cAs a species, we must solve this problem at some point. I hope this work can contribute to getting us there, and I think it has a real shot at doing that.\u201d\u003C\/p\u003E\u003Cp\u003E\u0026nbsp;\u003C\/p\u003E\u003Cp\u003E\u003Cstrong\u003ENote\u003C\/strong\u003E: Georgia Tech ChBE graduate students Sihoon Choi, Logan Brabson, and Xiaohan Yu made major contributions and are co-authors of the paper.\u003C\/p\u003E\u003Cp\u003E\u003Cstrong\u003ECitation\u003C\/strong\u003E: A. Sriram et al, The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture,\u0026nbsp;\u003Cem\u003EACS Central Science\u003C\/em\u003E\u0026nbsp;(2024).\u003C\/p\u003E\u003Cp\u003E\u003Cstrong\u003EDOI\u003C\/strong\u003E: \u003Ca href=\u0022https:\/\/doi.org\/10.1021\/acscentsci.3c01629\u0022 title=\u0022DOI URL\u0022\u003Ehttps:\/\/doi.org\/10.1021\/acscentsci.3c01629\u003C\/a\u003E\u003C\/p\u003E","summary":"","format":"limited_html"}],"field_subtitle":[{"value":"The project aims to accelerate direct air capture development while significantly reducing costs."}],"field_summary":[{"value":"\u003Cp\u003EGeorgia Tech and Meta have collaborated to produce a massive database, potentially making it easier and faster to design and implement direct air capture technologies. The open-source database enabled the team to train an AI model that is orders of magnitude faster than existing chemistry simulations. The project could accelerate climate solutions the planet desperately needs.\u003C\/p\u003E\r\n","format":"limited_html"}],"field_summary_sentence":[{"value":"The project aims to accelerate direct air capture development while significantly reducing costs."}],"uid":"36123","created_gmt":"2024-05-01 20:07:25","changed_gmt":"2025-01-17 19:20:08","author":"Catherine Barzler","boilerplate_text":"","field_publication":"","field_article_url":"","dateline":{"date":"2024-05-02T00:00:00-04:00","iso_date":"2024-05-02T00:00:00-04:00","tz":"America\/New_York"},"extras":[],"hg_media":{"673905":{"id":"673905","type":"image","title":"carbon strand tube.jpg","body":"\u003Cp\u003EA Georgia Tech researcher examines a component of a direct air capture system that employs carbon fiber strands. Direct air capture systems require chemical materials that can grab carbon dioxide.\u003C\/p\u003E\r\n","created":"1714592825","gmt_created":"2024-05-01 19:47:05","changed":"1714594032","gmt_changed":"2024-05-01 20:07:12","alt":"A woman with dark hair holds a glass tube filled with white fibers. ","file":{"fid":"257361","name":"0A6A7194.jpg","image_path":"\/sites\/default\/files\/2024\/05\/01\/0A6A7194_0.jpg","image_full_path":"http:\/\/hg.gatech.edu\/\/sites\/default\/files\/2024\/05\/01\/0A6A7194_0.jpg","mime":"image\/jpeg","size":1857296,"path_740":"http:\/\/hg.gatech.edu\/sites\/default\/files\/styles\/740xx_scale\/public\/2024\/05\/01\/0A6A7194_0.jpg?itok=kBzOkM6G"}},"673925":{"id":"673925","type":"video","title":"Carbon Capture","body":"\u003Cp\u003ETo avoid catastrophic climate impacts, excessive carbon emissions must be addressed. Direct air capture, a technology that pulls carbon dioxide out of ambient air, has great potential. There are great challenges, however. For direct air capture technology, every type of environment requires a uniquely specific design based on the humidity, temperature, and air flows of that place. Now, Georgia Tech and Meta have collaborated to produce a massive database, potentially making it easier and faster to design and implement direct air capture technologies. The open-source database can help designers identify materials that work best for a given direct air capture scenario. The dataset enabled the team to train an AI model that is orders of magnitude faster than existing chemistry simulations. The project, named OpenDAC, could accelerate climate solutions the planet desperately needs.\u003C\/p\u003E\r\n","created":"1714663367","gmt_created":"2024-05-02 15:22:47","changed":"1737141511","gmt_changed":"2025-01-17 19:18:31","video":{"youtube_id":"VzTwQ7zfv3A","video_url":"https:\/\/www.youtube.com\/watch?v=VzTwQ7zfv3A"}},"673907":{"id":"673907","type":"image","title":"mof 1.png","body":"\u003Cp\u003EA visualization of a metal-organic framework. (Credit: Logan Brabson)\u003C\/p\u003E\r\n","created":"1714594723","gmt_created":"2024-05-01 20:18:43","changed":"1714594723","gmt_changed":"2024-05-01 20:18:43","alt":"a lattice-like molecular model","file":{"fid":"257363","name":"mof 1.png","image_path":"\/sites\/default\/files\/2024\/05\/01\/mof%201.png","image_full_path":"http:\/\/hg.gatech.edu\/\/sites\/default\/files\/2024\/05\/01\/mof%201.png","mime":"image\/png","size":415452,"path_740":"http:\/\/hg.gatech.edu\/sites\/default\/files\/styles\/740xx_scale\/public\/2024\/05\/01\/mof%201.png?itok=UJ7WQ3tr"}},"673908":{"id":"673908","type":"image","title":"mof 2.png","body":"\u003Cp\u003EA visualization of the same metal-organic framework, which has been rotated to show porosity and dimension. (Credit: Logan Brabson)\u003C\/p\u003E\r\n","created":"1714594839","gmt_created":"2024-05-01 20:20:39","changed":"1714594839","gmt_changed":"2024-05-01 20:20:39","alt":"a lattice-like molecular model","file":{"fid":"257364","name":"mof 2.png","image_path":"\/sites\/default\/files\/2024\/05\/01\/mof%202.png","image_full_path":"http:\/\/hg.gatech.edu\/\/sites\/default\/files\/2024\/05\/01\/mof%202.png","mime":"image\/png","size":948435,"path_740":"http:\/\/hg.gatech.edu\/sites\/default\/files\/styles\/740xx_scale\/public\/2024\/05\/01\/mof%202.png?itok=vQw3RmBj"}},"673909":{"id":"673909","type":"image","title":"Screenshot 2024-05-01 at 3.53.39\u202fPM.png","body":"\u003Cp\u003EAndrew J. Medford, associate professor in the School of Chemical and Biomolecular Engineering (ChBE).\u003C\/p\u003E\r\n","created":"1714595217","gmt_created":"2024-05-01 20:26:57","changed":"1714595217","gmt_changed":"2024-05-01 20:26:57","alt":"A white man in his mid to late 30s with brown hair","file":{"fid":"257365","name":"Screenshot 2024-05-01 at 3.53.39\u202fPM.png","image_path":"\/sites\/default\/files\/2024\/05\/01\/Screenshot%202024-05-01%20at%203.53.39%E2%80%AFPM.png","image_full_path":"http:\/\/hg.gatech.edu\/\/sites\/default\/files\/2024\/05\/01\/Screenshot%202024-05-01%20at%203.53.39%E2%80%AFPM.png","mime":"image\/png","size":960288,"path_740":"http:\/\/hg.gatech.edu\/sites\/default\/files\/styles\/740xx_scale\/public\/2024\/05\/01\/Screenshot%202024-05-01%20at%203.53.39%E2%80%AFPM.png?itok=lDkpnpPu"}},"673910":{"id":"673910","type":"image","title":"david sholl.png","body":"\u003Cp\u003EDavid Sholl, ChBE professor, Cecile L. and David I.J. Wang Faculty Fellow, and director of Oak Ridge National Laboratory\u2019s Transformational Decarbonization Initiative\u003C\/p\u003E\r\n","created":"1714595443","gmt_created":"2024-05-01 20:30:43","changed":"1714595443","gmt_changed":"2024-05-01 20:30:43","alt":"A white middle-aged man with brown\/gray hair and glasses in front of a colorful, abstract background","file":{"fid":"257366","name":"Screenshot 2024-05-01 at 4.26.31\u202fPM.png","image_path":"\/sites\/default\/files\/2024\/05\/01\/Screenshot%202024-05-01%20at%204.26.31%E2%80%AFPM.png","image_full_path":"http:\/\/hg.gatech.edu\/\/sites\/default\/files\/2024\/05\/01\/Screenshot%202024-05-01%20at%204.26.31%E2%80%AFPM.png","mime":"image\/png","size":2042242,"path_740":"http:\/\/hg.gatech.edu\/sites\/default\/files\/styles\/740xx_scale\/public\/2024\/05\/01\/Screenshot%202024-05-01%20at%204.26.31%E2%80%AFPM.png?itok=c-bjTeCK"}}},"media_ids":["673905","673925","673907","673908","673909","673910"],"groups":[{"id":"1188","name":"Research Horizons"}],"categories":[],"keywords":[],"core_research_areas":[],"news_room_topics":[{"id":"71881","name":"Science and Technology"}],"event_categories":[],"invited_audience":[],"affiliations":[],"classification":[],"areas_of_expertise":[],"news_and_recent_appearances":[],"phone":[],"contact":[{"value":"\u003Cp\u003ECatherine Barzler, Senior Research Writer\/Editor\u003C\/p\u003E\u003Cp\u003E\u003Ca href=\u0022mailto:catherine.barzler@gatech.edu\u0022\u003Ecatherine.barzler@gatech.edu\u003C\/a\u003E\u003C\/p\u003E","format":"limited_html"}],"email":["catherine.barzler@gatech.edu"],"slides":[],"orientation":[],"userdata":""}}}