{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,1]],"date-time":"2026-05-01T09:26:26Z","timestamp":1777627586722,"version":"3.51.4"},"reference-count":77,"publisher":"American Chemical Society (ACS)","issue":"17","license":[{"start":{"date-parts":[[2025,8,28]],"date-time":"2025-08-28T00:00:00Z","timestamp":1756339200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2025,9,8]]},"DOI":"10.1021\/acs.jcim.5c01625","type":"journal-article","created":{"date-parts":[[2025,8,28]],"date-time":"2025-08-28T16:25:07Z","timestamp":1756398307000},"page":"9049-9060","source":"Crossref","is-referenced-by-count":16,"title":["MOFGPT: Generative Design of Metal\u2013Organic Frameworks using Language Models"],"prefix":"10.1021","volume":"65","author":[{"ORCID":"https:\/\/orcid.org\/0009-0004-6517-3145","authenticated-orcid":true,"given":"Srivathsan","family":"Badrinarayanan","sequence":"first","affiliation":[{"name":"Department of Chemical Engineering","place":["Pittsburgh, United States"]},{"name":"Carnegie Mellon University","place":["Pittsburgh, United States"]}]},{"given":"Rishikesh","family":"Magar","sequence":"additional","affiliation":[{"name":"Department of Mechanical Engineering","place":["Pittsburgh, United States"]},{"name":"Carnegie Mellon University","place":["Pittsburgh, United States"]}]},{"given":"Akshay","family":"Antony","sequence":"additional","affiliation":[{"name":"Department of Mechanical Engineering","place":["Pittsburgh, United States"]},{"name":"Carnegie Mellon University","place":["Pittsburgh, United States"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7361-743X","authenticated-orcid":true,"given":"Radheesh Sharma","family":"Meda","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering","place":["Pittsburgh, United States"]},{"name":"Carnegie Mellon University","place":["Pittsburgh, United States"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2952-8576","authenticated-orcid":true,"given":"Amir","family":"Barati Farimani","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering","place":["Pittsburgh, United States"]},{"name":"Carnegie Mellon University","place":["Pittsburgh, United States"]},{"name":"Department of Mechanical Engineering","place":["Pittsburgh, United States"]},{"name":"Carnegie Mellon University","place":["Pittsburgh, United States"]},{"name":"Department of Biomedical Engineering","place":["Pittsburgh, United States"]},{"name":"Carnegie Mellon University","place":["Pittsburgh, United States"]},{"name":"Machine Learning Department","place":["Pittsburgh, United States"]},{"name":"Carnegie Mellon University","place":["Pittsburgh, United States"]}]}],"member":"316","published-online":{"date-parts":[[2025,8,28]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/cr200217c"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-019-1798-7"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/acs.nanolett.9b03225"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202304790"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.7b00605"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1002\/adma.201601133"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1039\/C4CS00032C"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/j.mattod.2018.10.038"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemmater.7b00441"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.1192"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.0c00004"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1039\/C6SC01477A"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.25787"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1016\/j.matt.2023.03.009"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevMaterials.4.093801"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.0c09105"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1038\/s41524-022-00961-x"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1016\/j.coche.2021.100760"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/jacsau.4c00618"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.2c11420"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.4c11085"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c00065"},{"key":"ref23\/cit23","unstructured":"Radford, A.; Narasimhan, K.; Salimans, T.; Sutskever, I.,  Improving language understanding by generative pre-training. 2018, https:\/\/cdn.openai.com\/research-covers\/language-unsupervised\/language_understanding_paper.pdf."},{"key":"ref24\/cit24","unstructured":"Brown, T. B. Language Models are Few-Shot Learners.  arXiv 2020; https:\/\/arxiv.org\/abs\/2005.14165."},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1038\/s41524-022-00921-5"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2023.215112"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00191"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1038\/s41597-022-01181-0"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1016\/j.matt.2025.102203"},{"key":"ref30\/cit30","unstructured":"Xie, T.; Fu, X.; Ganea, O.E.; Barzilay, R.; Jaakkola, T. Crystal Diffusion Variational Autoencoder for Periodic Material Generation.  arXiv preprint 2021, https:\/\/arxiv.org\/abs\/2110.06197."},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c02070"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1038\/s42256-024-00930-7"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.3c02398"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.3c04956"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.7b00197"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1002\/minf.201700111"},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"1183","DOI":"10.1109\/ICNN.1993.298725","volume-title":"IEEE International Conference on Neural Networks","volume":"3","author":"Bengio Y.","year":"1993"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-019-13807-w"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00263"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1038\/s43246-022-00315-6"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1038\/s42004-023-01090-2"},{"key":"ref42\/cit42","unstructured":"Inizan, T. J.; Yang, S.; Kaplan, A.; hsu Lin, Y.; Yin, J.; Mirzaei, S.; Abdelgaid, M.; Alawadhi, A. H.; Cho, K.; Zheng, Z.; Cubuk, E. D.; Borgs, C.; Chayes, J. T.; Persson, K. A.; Yaghi, O. M. System of Agentic AI for the Discovery of Metal-Organic Frameworks.  arXiv 2025, https:\/\/arxiv.org\/abs\/2504.14110."},{"key":"ref43\/cit43","unstructured":"Fu, X.; Xie, T.; Rosen, A. S.; Jaakkola, T. S.; Smith, J. A. MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design. Presented at The Twelfth International Conference on Learning Representations, 2024."},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1039\/D3TA06274K"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1038\/s42256-020-0174-5"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00943"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1038\/s42256-020-00271-1"},{"key":"ref48\/cit48","unstructured":"Che, T.; Li, Y.; Jacob, A. P.; Bengio, Y.; Li, W.Mode Regularized Generative Adversarial Networks.  arXiv 2016, https:\/\/arxiv.org\/abs\/1612.02136."},{"key":"ref49\/cit49","unstructured":"Muenkler, H.; Misztela, H.; Pikusa, M.; Segler, M.; Schneider, N.; Maziarz, K. Are VAEs Bad at Reconstructing Molecular Graphs? 2023; https:\/\/arxiv.org\/abs\/2305.03041."},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-020-17755-8"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1016\/j.matt.2024.05.017"},{"key":"ref52\/cit52","volume-title":"Advances in neural information processing systems","volume":"30","author":"Vaswani A.","year":"2017"},{"key":"ref53\/cit53","unstructured":"Radford, A.; Wu, J.; Child, R.; Luan, D.; Amodei, D.; Sutskever, I. Language Models are Unsupervised Multitask Learners. 2019, https:\/\/cdn.openai.com\/better-language-models\/language_models_are_unsupervised_multitask_learners.pdf."},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00600"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/acs.cgd.9b01050"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1021\/ci00057a005"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/ar800124u"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.aax9324"},{"key":"ref59\/cit59","unstructured":"DeepSeek-AI,  DeepSeek-R1: Incentivizing\nReasoning\nCapability in LLMs via Reinforcement Learning.  arXiv 2025; https:\/\/arxiv.org\/abs\/2501.12948."},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00690"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.aap7885"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-023-35648-w"},{"key":"ref63\/cit63","unstructured":"Pan, E.; Karpovich, C.; Olivetti, E. Deep reinforcement learning for inverse inorganic materials design.  arXiv preprint 2022, https:\/\/arxiv.org\/abs\/2210.11931."},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1039\/D4DD00010B"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202311983"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-024-48998-4"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1016\/j.matt.2021.02.015"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1038\/s41524-022-00796-6"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1021\/acsami.2c22665"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1021\/acs.cgd.7b00848"},{"key":"ref71\/cit71","volume-title":"Advances in Neural Information Processing Systems.","author":"Sutton R. S.","year":"1999"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-019-09365-w"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1021\/cm502594j"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1039\/c1ee01720a"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1039\/C7SC00647K"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1021\/jp405997r"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1021\/ja3059827"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c01625","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c01625","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,9,8]],"date-time":"2025-09-08T08:10:31Z","timestamp":1757319031000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5c01625"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,8,28]]},"references-count":77,"journal-issue":{"issue":"17","published-print":{"date-parts":[[2025,9,8]]}},"alternative-id":["10.1021\/acs.jcim.5c01625"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5c01625","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,8,28]]}}}