MAESTRO跑材料篩選

Condensed Matter > Materials Science arXiv:2608.

20434 (cond-mat) [Submitted on 20 Aug 2026] Title:An LLM agent for end-to-end computational materials discovery Authors:Chen Yuntong, Huang Ju, Liu Yu, Zhao Dan, Sun Mingqi, Ju Chentian, Liu Yanbing, Huang Lijiang, Zhao Guobin View a PDF of the paper titled An LLM agent for end-to-end computational materials discovery, by Chen Yuntong and Huang Ju and Liu Yu and Zhao Dan and Sun Mingqi and Ju Chentian and Liu Yanbing and Huang Lijiang and Zhao Guobin View PDF Abstract:The coordination of multi-scale tasks is an effective strategy for computational materials discovery, yet the repeated application of diverse algorithms and tools renders it challenging.

We report MAESTRO, a large language model (LLM) agent system capable of executing the entire screening pipeline for metal-organic frameworks (MOFs).

It processes a large body of MOF literature, links relevant publications to their crystal structures, and curates the results into a computation-ready database, which is then screened through a strategy of progressively increasing computational cost.

The promising candidates identified for separation under wet flue gas conditions all originate from unrelated studies.

By connecting the heterogeneous stages of computational materials discovery, the LLM-based agents of MAESTRO can operate across application domains and uncover high-performance materials that conventional screening approaches would be unlikely to consider.Subjects: Materials Science (cond-mat.

mtrl-sci); Artificial Intelligence (cs.AI) Cite as: arXiv:2608.20434 [cond-mat.mtrl-sci] (or arXiv:2608.20434v1 [cond-mat.mtrl-sci] for this version) https://doi.org/10.48550/arXiv.2608.

20434 Focus to learn more arXiv-issued DOI via DataCite (pending registration) Submission history From: Guobin Zhao [view email] [v1] Thu, 20 Aug 2026 06:23:09 UTC (4,930 KB) Full-text links: Access Paper: View a PDF of the paper titled An LLM agent for end-to-end computational materials discovery, by Chen Yuntong and Huang Ju and Liu Yu and Zhao Dan and Sun Mingqi and Ju Chentian and Liu Yanbing and Huang Lijiang and Zhao GuobinView PDF view license Current browse context: cond-mat.

mtrl-sci < prev | next > new | recent | 2026-08 Change to browse by: cond-mat cs cs.AI References & Citations NASA ADSGoogle Scholar Semantic Scholar export BibTeX citation Loading...BibTeX formatted citation × loading...

Data provided by: Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer (What is the Explorer?) Connected Papers Toggle Connected Papers (What is Connected Papers?) Litmaps Toggle Litmaps (What is Litmaps?) scite.

ai Toggle scite Smart Citations (What are Smart Citations?) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv (What is alphaXiv?) Links to Code Toggle CatalyzeX Code Finder for Papers (What is CatalyzeX?) DagsHub Toggle DagsHub (What is DagsHub?

) GotitPub Toggle Gotit.pub (What is GotitPub?) Huggingface Toggle Hugging Face (What is Huggingface?) ScienceCast Toggle ScienceCast (What is ScienceCast?) Demos Demos Replicate Toggle Replicate (What is Replicate?) Spaces Toggle Hugging Face Spaces (What is Spaces?) Spaces Toggle TXYZ.

AI (What is TXYZ.AI?) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower (What are Influence Flowers?) Core recommender toggle CORE Recommender (What is CORE?) IArxiv recommender toggle IArxiv Recommender (What is IArxiv?

) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website.

Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy.arXiv is committed to these values and only works with partners that adhere to them.

Have an idea for a project that will add value for arXiv's community?Learn more about arXivLabs.Which authors of this paper are endorsers?| Disable MathJax (What is MathJax?)