Metal-Organic Frameworks

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18 papers3 papers in the last four weeks, against 1 the four weeks before. 0.0% of all new papers.

  1. MOFjson: An Explicit Topological Representation of Metal-Organic Frameworks for Language Models

    Oct 25, 2026Anabel Yong, Matthew Hart, Philippe SchwallerMetal-Organic FrameworksMaterials Science

    Laboratory of Artificial Chemical Intelligence (LIAC), EPFL & National Centre of Competence in Research (NCCR) Separations

  2. Graph-dependent pooling: adaptive granularity in hierarchical graph neural networks

    Oct 24, 2026Bohan Yoon, Hyejin JangMetal-Organic FrameworksGraph Pooling

    Institute Multiscale Matter and Systems, Ewha Womans University, Seoul, Republic of Korea · Division of AI Data Convergence, Hankuk University of Foreign Studies, Yongin-si, Gyeonggi-do, Republic of Korea

  3. ActMOF: Mapping Reticular Synthesis through Active Learning

    Oct 14, 2026Hongrui Sheng, Shutian Liang, Reid A. Coyle +5Active LearningMetal-Organic Frameworks

    Department of Chemistry, Washington University, St. Louis, Missouri 63130, United States · Department of Chemistry, Fudan University, Shanghai 200438, China · Department of Energy, Environmental and Chemical Engineering, Washington University, St. Louis, Missouri 63130, United States +2

  4. MOF-VERIFY: A Failure-Aware Agentic Harness for MOF Hypothesis Verification

    Oct 2, 2026Donghyun Lee, Taehoon Lee, Geonhee Ahn +10Metal-Organic FrameworksScientific Reasoning in Language Models

    Institute for Multiscale Matters and System (IMMS), Ewha Womans University, Seoul, Republic of Korea · Lymeric, Seoul, Republic of Korea

  5. An LLM agent for end-to-end computational materials discovery

    Aug 20, 2026Chen Yuntong, Huang Lijiang, Li Yingqi +7Materials DiscoveryAI Agents for Scientific Discovery

    School of Mechanical Engineering, Northwestern Polytechnical University, Xi’an, 710072, Shaanxi, China. · Institute of Information Engineering, Chinese Academy of Sciences, Beijing, 100045, China. · Department of Radiology, Huazhong University of Science and Technology, Wuhan, 430022, Hubei, China. +2

  6. Chemically Meaningful Textualization Enables Explainable Validation of Metal-Organic Frameworks by Large Language Models

    Aug 11, 2026Guobin Zhao, Xiao-Yan LiLLM EvaluationLLM Interpretability

    Department of Chemistry, National University of Singapore, 3 Science Drive 3, Singapore 117543, Singapore

  7. MatCreatioNN: Machine learning-guided computational discovery of photocatalysts for environmental applications

    Jul 29, 2026Satya KokondaMaterials Property PredictionMaterials Science

    Department of Chemistry, School of Engineering, Charter School of Wilmington, 100 N Dupont Rd, Wilmington, DE 19807, United States of America

  8. MOF-Sleuth: Tool-Grounded Reward Alignment for Explainable Fine-Grained MOF CIF Auditing

    Jul 22, 2026Yu Liu, Zhiwei Yang, Diandian Guo +7LLM AuditingMaterials Science

    Institute of Information Engineering, Chinese Academy of Sciences, Beijing, China · School of Cyber Security, University of Chinese Academy of Sciences, Beijing, China · Beijing University of Posts and Telecommunications, Beijing, China +2

  9. Large language model agents accelerate inverse design of metal-organic frameworks for gas separation

    Jul 12, 2026Zhaolin Hu, Hehe Fan, Wangyihan Guo +4Materials ScienceLarge Language Model-Guided Scientific Discovery

    College of Artificial Intelligence, Zhejiang University , Hangzhou, China. · Institute of Fundamental and Transdisciplinary Research, Zhejiang University Hangzhou, China. · College of Chemical and Biological Engineering, Zhejiang University Hangzhou, China.

  10. Interpretable Inverse Design of Metal-Organic Frameworks with Large Language Model Agents

    Jun 28, 2026Kyungmin Nam, Seunghee Han, Jihan KimLarge Language Model-Guided OptimizationLarge Language Model-Guided Scientific Discovery

    Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology, Daejeon 34141, Republic of Korea.

  11. Sustainable Metal-Organic Framework Water Harvesters in the Artificial Intelligence Era

    May 27, 2026Reid A. Coyle, Shyam Chand Pal, Peter Walther +3Materials ScienceMetal-Organic Frameworks

    Department of Chemistry, Washington University, St. Louis, MO 63130, United States. · Institute of Materials Science & Engineering, Washington University, St. Louis, MO 63130, United States.

  12. Predicting Scale-Up of Metal-Organic Framework Syntheses with Large Language Models

    Apr 21, 2026Peter Walther, Hongrui Sheng, Xinxin Liu +7AI-Assisted Scientific ResearchMaterials Science

    Department of Chemistry, Washington University, St. Louis, MO 63130, USA. · Department of Chemistry, Fudan University, Shanghai 200438, China. · Department of Computer and Information Science, University of Pennsylvania, PA 19104, USA. +2

  13. Multimodal Transformer for Sample-Aware Prediction of Metal-Organic Framework Properties

    Apr 21, 2026Seunghee Han, Jaewoong Lee, Jihan KimMultimodal PretrainingMaterials Property Prediction

    Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology, Daejeon 34141, Republic of Korea. · Department of Materials Science and Engineering, Korea Advanced Institute of Science and Technology, Daejeon 34141, Republic of Korea.

  14. LEGO-MOF: Equivariant Latent Manipulation for Editable, Generative, and Optimizable MOF Design

    Apr 15, 2026Chaoran Zhang, Guangyao Li, Dongxu JiMetal-Organic FrameworksMaterials Science

    School of Science and Engineering (SSE), The Chinese University of Hong Kong, Shenzhen (CUHKSZ), Shenzhen, China. · School of Data Science (SDS), The Chinese University of Hong Kong, Shenzhen (CUHKSZ), Shenzhen, China.

  15. ReadMOF: Structure-Free Semantic Embeddings from Systematic MOF Nomenclature for Machine Learning

    Apr 12, 2026Kewei Zhu, Cameron Wilson, Bartosz Mazur +3Metal-Organic FrameworksMolecular Representation Learning

    Department of Chemical Engineering, University College London, London WC1E 7JE, United Kingdom · Department of Micro, Nano, and Bioprocess Engineering, Faculty of Chemistry, Wroclaw University of Science and Technology, Wroclaw 50-370, Poland · Manufacturing Futures Lab, University College London, 7 Sidings Street, London, E20 2AE, United Kingdom

  16. Multi-Agent Orchestration for High-Throughput Materials Screening on a Leadership-Class System

    Apr 9, 2026Thang Duc Pham, Harikrishna Tummalapalli, Fakhrul Hasan Bhuiyan +5Metal-Organic FrameworksMulti-Agent Orchestration

    Computational Science (CPS) Division, Argonne National Laboratory, Lemont IL 60439, USA · Argonne Leadership Computing Facility (ALCF), Argonne National Laboratory, Lemont IL 60439, USA

  17. SimMOF: AI agent for Automated MOF Simulations

    Mar 31, 2026Jaewoong Lee, Taeun Bae, Jihan KimMetal-Organic FrameworksScientific Workflow Automation

    Department of chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology (KAIST), 291 Daehak-ro, Yuseong-gu, Daejeon 34141, Republic of Korea

  18. A chemical language model for reticular materials design

    Mar 20, 2026Dhruv Menon, Vivek Singh, Xu Chen +7Chemical Language ModelsMaterials Science

    Department of Chemical Engineering & Biotechnology, University of Cambridge, Cambridge, UK · Department of Chemistry, University of California – Berkeley, Berkeley, CA, USA · Bakar Institute of Digital Materials for the Planet, Berkeley, CA, USA +2