{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/building-block-aware-generative-modeling-for","title":"Building-Block Aware Generative Modeling for 3D Crystals of Metal Organic Frameworks","arxiv_id":"2505.08531","date":"2025-05-13","proceeding":null,"authors":["Chenru Duan","Aditya Nandy","Sizhan Liu","Yuanqi Du","Liu He","Yi Qu","Haojun Jia","Jin-Hu Dou"],"abstract":"Metal-organic frameworks (MOFs) marry inorganic nodes, organic edges, and topological nets into programmable porous crystals, yet their astronomical design space defies brute-force synthesis. Generative modeling holds ultimate promise, but existing models either recycle known building blocks or are restricted to small unit cells. We introduce Building-Block-Aware MOF Diffusion (BBA MOF Diffusion), an SE(3)-equivariant diffusion model that learns 3D all-atom representations of individual building blocks, encoding crystallographic topological nets explicitly. Trained on the CoRE-MOF database, BBA MOF Diffusion readily samples MOFs with unit cells containing 1000 atoms with great geometric validity, novelty, and diversity mirroring experimental databases. Its native building-block representation produces unprecedented metal nodes and organic edges, expanding accessible chemical space by orders of magnitude. One high-scoring [Zn(1,4-TDC)(EtOH)2] MOF predicted by the model was synthesized, where powder X-ray diffraction, thermogravimetric analysis, and N2 sorption confirm its structural fidelity. BBA-Diff thus furnishes a practical pathway to synthesizable and high-performing MOFs.","url_abs":"https://arxiv.org/abs/2505.08531v1","url_pdf":"https://arxiv.org/pdf/2505.08531v1.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"abstracts"},"code_links":[{"paper_slug":"building-block-aware-generative-modeling-for","repo_url":"https://github.com/chenruduan/oareactdiff","is_official":1,"mentioned_in_paper":0,"mentioned_in_github":0,"framework":"pytorch","reach":{"status":"ok","spdx":"MIT"}}],"tasks":[{"task_slug":"diversity","task_name":"Diversity"}],"methods":[{"method_slug":"diffusion","method_name":"Diffusion"}],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":null,"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}