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11 papers in the last four weeks, down 8% on the four weeks before. 0.1% of all new papers.

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  1. 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

  2. Predicting Space Groups of Double Perovskites by LLM with Dynamic Few-Shot Learning

    Aug 11, 2026Jongwon Park, Inhyo Lee, Junhyeong Lee +1Class-Imbalanced LearningCrystal Structure Prediction

    Department of Mechanical Engineering, Korea Advanced Institute of Science and Technology (KAIST), 291 Daehak-ro, Yuseong-gu, Daejeon 34141, Republic of Korea · KAIST InnoCORE PRISM-AI Center, Korea Advanced Institute of Science and Technology (KAIST), Daejeon, 34141, Republic of Korea · Department of AX, Korea Advanced Institute of Science and Technology (KAIST), 291 Daehak-ro, Yuseong-gu, Daejeon 34141, Republic of Korea

  3. Accelerating nanodrug development in continuous flow systems using informed prediction models based on low-cost surrogate nanoparticles

    Aug 6, 2026Kai Dahms, Eilien Heinrich, Jochen Schmid +3Surrogate ModelingMaterials Property Prediction

    Fraunhofer Institute for Microengineering and Microsystems (IMM), 55129 Mainz, Germany · Fraunhofer Institute for Industrial Mathematics (ITWM), 67663 Kaiserslautern, Germany

  4. Active Learning Guided Design Space Refinement for Scalable Multi-Objective Bayesian Optimization in Materials Discovery

    Aug 5, 2026Alexandros Ntagiantas, Panagiotis Tsilimidos, George Giannakopoulos +2Bayesian OptimizationActive Learning

    National Centre for Scientific Research “Demokritos”

  5. Interpretable machine learning for predicting splitting strength of asphalt concrete: insights from SHAP analysis

    Aug 2, 2026Jianglei Xing, Xiao Tan, Dongzhao Jin +3Materials Property PredictionMaterials Science

    College of Water Conservancy and Hydropower Engineering, Hohai University, Nanjing, Jiangsu, 210024, China · State Key Laboratory of Water Disaster Prevention, Nanjing, Jiangsu, 210024, China · Department of Civil, Environmental, and Geospatial Engineering, Michigan Technological University, Houghton, Michigan, 49931, United States +3

  6. A Synthetically-accessible Universe of Chemically Recyclable Polymers

    Jul 31, 2026Anagha Savit, Wei Xiong, Harikrishna Sahu +3Synthetic Data GenerationMaterials Science

    School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, GA 30332, USA · 2Matmerize Inc., Atlanta, GA 30332, USA · School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332, USA

  7. Ordered-to-disordered transfer learning with graph neural networks for formation-energy and HOMO-LUMO gap prediction in high-entropy perovskite oxides

    Jul 31, 2026Panupol Untarabut, Narjes Jomaa, Sylvian Cadars +4Graph Neural NetworksMaterials Property Prediction

    University of Limoges, CNRS, IRCER, UMR 7315, F-87000, Limoges, France

  8. UniPolymer: A Unified Framework for Property Prediction, Structure Recommendation, and Evaluation in Polyimide Design

    Jul 31, 2026Junquan Hu, Zhihui Wang, Peng Xu +4Materials ScienceMolecular Property Prediction

    School of Software Dalian University of Technology Dalian, China · Department of Information Engineering The Chinese University of Hong Kong Hong Kong SAR, China

  9. Deep Learning for Accelerated Long-Horizon Forecasting of Multicomponent Multiphase Microstructure Evolution in High-Entropy Alloys

    Jul 30, 2026Hamidreza Razavi, Nele MoelansNeural Surrogate ModelingMaterials Science

    Department of Materials Engineering, KU Leuven2026 Kasteelpark Arenberg 44 Bus 2450, 3001 Leuven, Belgium

  10. 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

  11. Fourier Feature Physics-Informed Neural Networks for Elasto-Plastic Analysis of Geomaterials with a Non-Associative Mohr-Coulomb Model

    Jul 27, 2026Apisit Robjanghvad, Sompote YouwaiMaterials SciencePhysics-Informed ML

    AI research group, Department of Civil Engineering, Faculty of Engineering, King Mongkut’s University of Technology Thonburi, Thailand

  12. Catalyst Diffusion Transformer: Generative Inverse Design of Heterogeneous Catalysts

    Jul 27, 2026Hayoung Doo, Dong Hyeon Mok, Seoin Back +1Diffusion TransformerMaterials Science

    Department of Chemical Engineering and Materials Science, Ewha Womans University, Seoul 03760, Republic of Korea · Department of Chemical Engineering, Graduate Program in System Health Science and Engineering, Ewha Womans University, Seoul, 03760, Republic of Korea · Institute for Multiscale Matter and Systems (IMMS), Ewha Womans University, Seoul 03760, Republic of Korea +4

  13. Cost-Aware Recovery-Pathway Identification and Bayesian Optimization for Autonomous Materials Discovery

    Jul 26, 2026Debajyoti Ray, Niranjan SrinivasCost-Sensitive LearningBayesian Optimization

    Coactive Science

  14. Harnessing X-ray Absorption Spectroscopy Data through Multimodal Mining of Battery Literature

    Jul 26, 2026Tanjin He, Aikaterini Vriza, Logan Ward +7Chart Data ExtractionMaterials Science

    Data Science and Learning Division, Argonne National Laboratory, Lemont, IL 60439, USA · Center for Nanoscale Materials, Argonne National Laboratory, Lemont, IL 60439, USA · NVIDIA, Santa Clara, CA 95051, USA +4

  15. Generative and multimodal AI for materials prediction and design: Progress, challenges, and perspectives

    Jul 22, 2026Xianyuan Liu, Charles Anjah, Benjamin E. Jolly +9Materials Property PredictionMaterials Science

    School of Computer Science, University of Sheffield, Sheffield, UK · Centre for Machine Intelligence, University of Sheffield, Sheffield, UK · School of Chemical, Materials and Biological Engineering, University of Sheffield, Sheffield, UK +3

  16. OLEDLM: A Unified Language Model for OLED Molecular Design

    Jul 22, 2026Fukang Wen, Yuchong Tang, Jingyuan Li +9Molecular OptimizationMaterials Science

    1Tsinghua University · 5MathonAI Team · 2Beijing Institute of Mathematical Sciences and Applications +2

  17. AI-Driven Surrogate Models for Predicting Electrode-Scale Discharge Behavior in Lithium-Ion Batteries

    Jul 22, 2026Mengda Xing, Jean-Marie Lagniez, Alejandro FrancoNeural Surrogate ModelingMaterials Science

    CRIL, UA · CRIL, UMR 8188, Université d’Artois, Rue Jean Souvraz SP 18, F-62307 Lens Cedex, France · LRCS +1

  18. 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

  19. ATLAS: A Foundation Neural Sampler for Amorphous Materials

    Jul 21, 2026Mouyang Cheng, Denis Blessing, Botao Yu +4Diffusion Model SamplingMaterials Science

    Microsoft Research New England, Cambridge, MA 02142, USA · Center for Computational Science and Engineering, MIT, Cambridge, MA 02139, USA · Department of Materials Science and Engineering, MIT, Cambridge, MA 02139, USA +4

  20. GQD-AdsNet: Graph Neural Networks Unlock Rapid Exploration of Transition Metal Adsorption on Graphene Quantum Dots

    Jul 20, 2026Lara Goncebat, Rodrigo Echeveste, Matías Gerard +3Materials Property PredictionMaterials Science

    Instituto de Química Aplicada del Litoral IQAL · Instituto de Qu´ımica Aplicada del Litoral IQAL (UNL-CONICET) Santa Fe, Argentina · Instituto de Investigación en Señales, Sistemas e Inteligencia Computacional sinc +3

  21. Chemical filters for ultra-high-throughput materials screening and generation

    Jul 20, 2026Kinga O. Mastej, Panyalak Detrattanawichai, Hyunsoo Park +3Constrained Generative ModelingMaterials Science

    Department of Materials, Imperial College London, London SW7 2AZ, United Kingdom

  22. Bridging battery design and health assessment through virtual sensing and physics-informed learning

    Jul 18, 2026Wendi Guo, Søren Byg Vilsen, Daniel Ioan Stroe +4RUL EstimationMaterials Science

    Department of Chemistry, Uppsala University, Sweden · Department of Materials and Production, Aalborg University, Denmark · Department of Energy, Aalborg University, Denmark +2

  23. Harnessing disorder to decouple extension and shear in kirigami metamaterials

    Jul 18, 2026Haomin Yu, Hanxun Jin, Mingxuan Bi +5Structural MechanicsMaterials Property Prediction

    NSF Science and Technology Center for Engineering MechanoBiology, Washington University in St. Louis, St. Louis, Missouri, 63130, USA. · Department of Mechanical Engineering & Materials Science, Washington University in St. Louis, St. Louis, Missouri, 63130, USA. · Department of Mechanical and Materials Engineering, University of Cincinnati, Cincinnati, Ohio, 45221, USA. +2

  24. Mapping Order in Semicrystalline Polymers using Machine Learning of Nanobeam Electron Diffraction

    Jul 18, 2026Nicholas Marchese, Arthur R. C. McCray, Yael Tsarfati +4Materials Science

    Department of Materials Science and Engineering, Stanford University, 496 Lomita Mall, Stanford, CA 94305, USA · SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025, USA · National Center for Electron Microscopy, Molecular Foundry, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA 94720, USA

  25. One-Shot Generative Design for Disordered Metamaterials via Self-Organizing Neural Cellular Automata

    Jul 16, 2026Yujie Xiang, Liwei WangNeural Cellular AutomataMaterials Science

    Department of Mechanical Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, 15213, PA, USA

  26. CatRetriever: Contrastive Representation Learning for Slab-to-Bulk Retrieval in Generative Catalyst Discovery

    Jul 13, 2026Jungho Oh, Woosung Kim, Dong Hyeon Mok +2Contrastive LearningMaterials Science

    KU-KIST Graduate School of Converging Science and Technology, Korea University, Seoul 02841, Republic of Korea · Department of Materials Science and Engineering, Korea University, Seoul 02841, Republic of Korea · Department of Chemical and Biomolecular Engineering, Sogang University, Seoul 04107, Republic of Korea +5

  27. Incremental Transformer for Surrogate-Based Inverse Design of Geopolymer Mixtures

    Jul 12, 2026Giansalvo Cirrincione, Filippo GrassiaSurrogate ModelingMaterials Property Prediction

    Laboratory of Innovative Technologies (LTI, EA 3899) University of Picardie Jules Verne, Amiens, 80025, Hauts-de-France, France

  28. 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.

  29. Machine Learning-based Correlation of Charpy Impact Properties Between Sub-sized and Standard-sized Specimens for Nuclear Structural Materials

    Jul 11, 2026Yugandhar Kasala Sreenivasulu, Isshu Lee, John W. Merickel +5Materials Property PredictionMaterials Science

    University of Idaho, Department of Computer Science, Moscow, ID 83843, USA · Idaho National Laboratory, Idaho Falls, ID 83415, USA · Department of Computer Science, University of Texas at El Paso, El Paso, TX, United States

  30. The evolution of AI from image interpretation toward scientific inference in nanoparticle electron microscopy

    Jul 11, 2026Evropi Toulkeridou, Jiafei Li, Leonardo Lari +1Materials ScienceMicroscopy Image Analysis

    Statistical Analysis and Optimal Design of Experiments Group, Department of Mathematics, University of Castilla-La Mancha, 45071 Toledo, Spain · Materials Science and Engineering, Guangdong Technion – Israel Institute of Technology, Shantou, Guangdong 515063, China · LAME Laboratory, Area Science Park Campus di Basovizza, SS14, KM163.5, 34149, Trieste, Italy +2