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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. A structure-preserving neural density functional for the ions of a polymer electrolyte

    Oct 8, 2026Liyao LyuMaterials ScienceScientific ML

    School of Artificial Intelligence and Data Science, University of Science and Technology of China, Hefei, Anhui, China · Suzhou Institute for Advanced Research, University of Science and Technology of China, Suzhou, Jiangsu, China · Suzhou Big Data & AI Research and Engineering Center, Suzhou, Jiangsu, China

  2. C4C_4-Equivariant Flow Matching on Anisotropic Power-Diagram Graphs for Microstructure Generation

    Oct 8, 2026Dawid Lipinski, Jixiang Qing, Henry MossMaterials ScienceFlow-Based Generative Modeling

    School of Mathematical Sciences Lancaster University Lancaster, LA1 4YF, United Kingdom

  3. PXtal: Learning to Align Powder X-Ray Diffraction and Crystal Structures under Information Asymmetry across Modalities

    Oct 7, 2026Zhuoran Yang, Christopher M. Collins, Bei Peng +3Cross-Modal AlignmentMultimodal Learning

    School of Computer Science and Informatics, University of Liverpool, Liverpool, UK · Leverhulme Research Centre for Functional Materials Design, Materials Innovation Factory, University of Liverpool, Liverpool, UK · School of Computer Science, University of Sheffield, Sheffield, UK +1

  4. Origins of Universal Machine Learning Force-Field Errors in Multicomponent Materials

    Oct 7, 2026Hongwei Du, Dingyang Lv, Baole Wei +11Machine Learning Interatomic PotentialsMaterials Science

    Zhongguancun Academy, Beijing 100094, China. · Zhongguancun Institute of Artificial Intelligence, Beijing 100094, China. · Kairos Materials, Beijing, 100094, China. +4

  5. An extended deep energy method for thermo-mechanical crack propagation

    Oct 7, 2026Han Zhang, Mehrisadat Makki Alamdari, Babak Shahbodagh +4Neural PDE SolversMaterials Science

    University of New South Wales, Sydney, NSW, Australia · Central Queensland University, Melbourne, VIC, Australia · Bauhaus-Universität Weimar, Weimar, Germany

  6. A self-learning scientific agent for X-ray diffraction

    Oct 6, 2026Bin Cao, Huichi Zhou, Runyu Yang +7AI Agents for Scientific DiscoveryMaterials Science

    The Hong Kong University of Science and Technology (Guangzhou), China · University College London, United Kingdom · AI Lab, The Yangtze River Delta, China +1

  7. Agentic schema-guided extraction of materials process knowledge from scientific literature

    Oct 5, 2026Sameer Sadruddin, Jennifer D'SouzaKG ConstructionDocument Information Extraction

    TIB Leibniz Information Centre for Science and Technology, Hannover, Germany.

  8. STC-MPM: Coupled Deformation, Progressive Damage, and Cut Formation in Soft-Tissue Cutting

    Oct 5, 2026Kewei Zuo, Jiahe Chen, Ziao Kuang +2Material Point MethodMaterials Science

    Department of Precision Engineering, The University of Tokyo, Tokyo, Japan

  9. PhaseMatcher: Autoregressive Phase-Set Identification with Spectral Decomposition

    Oct 5, 2026Zhonglong Peng, Qiuliang Liu, Chang Chen +5Materials Science

    Institute of Physics, Chinese Academy of Sciences · University of the Chinese Academy of Sciences · Xi’an Jiaotong University +1

  10. Co-PiLOT: Constrained Physics-Informed Latent Optimization for Target-Driven Inverse Design

    Sep 29, 2026Mahish K. Guru, Mayank Nagar, Ayush vyas +3Physics-Informed Generative ModelingBayesian Optimization

    Institute of Material and Process Design, Helmholtz-Zentrum Hereon, Germany · Institute of Production Technology and Systems, Leuphana University Lüneburg, Germany · AI for Physical Systems, German Research Center for Artificial Intelligence (DFKI), Germany +1

  11. MatToolBench: Benchmarking Multimodal Agents in Real-World Materials Science Workflows

    Sep 29, 2026Mei Wu, Rui Xie, Runyu Zhang +6GUI AgentsAI Agent Benchmarks

    X-LANCE Lab, School of Computer Science, Shanghai Jiao Tong University, Shanghai, China · Suzhou Laboratory, Suzhou, China · State Key Laboratory for General Artificial Intelligence, BIGAI, Beijing, China +3

  12. ReGDiff: Guided Diffusion in Regulated Latent Space for Exploring Metamaterial Voxel Geometry

    Sep 28, 2026Wangzhi Zhan, Jianpeng Chen, Dongqi Fu +1Diffusion GuidanceMaterials Science

    Department of Computer Science Virginia Tech Blacksburg, VA 24061 · Meta Menlo Park, CA 94025

  13. SoLiD26: A First Principles Solid-Liquid Interface Dataset for Machine-learned Interatomic Potentials

    Sep 23, 2026Jonas Busk, Emil J. P. Frost, Yogeshwaran Krishnan +7Machine Learning Interatomic PotentialsMaterials Science

    Department of Energy Conversion and Storage, Technical University of Denmark, Kongens Lyngby, Denmark. · Pioneer Center for Accelerating P2X Materials Discovery (CAPeX), Technical University of Denmark, Kongens Lyngby, Denmark.

  14. Leakage-Safe Machine Learning for Hydrogen Embrittlement Detection in 316L Stainless Steel: A Region-Held-Out Evaluation of Texture and Deep Features in SEM Micrographs

    Sep 23, 2026Muhammad Awais, Muhammad Yaseen, Abdul Shakoor +3Materials ScienceMicroscopy Image Analysis

    Dipartimento di Fisica e Astronomia “G. Galilei”, Università di Padova, Italy · Institute of Physics, Bahauddin Zakariya University, Multan, Pakistan

  15. Topology-Stratified Materials Discovery with A Flow-Based Generative Model

    Sep 22, 2026Jingyi Zhou, Oyshee Chowdhury, Noah Oyeniran +1Materials ScienceGenerative Modeling

    Department of Aerospace Engineering and Mechanics, University of Alabama, Tuscaloosa, 35487, Alabama, United States. · Alabama Materials Institute, The University of Alabama, Tuscaloosa, 35487, Alabama, United States.

  16. Mined from Scientific Literature: Process Schemas for Atomic Layer Deposition and Etching in Materials Science

    Sep 14, 2026Sameer Sadruddin, Eleni Poupaki, Alex Watkins +5Materials Science

    TIB Leibniz Information Centre for Science and Technology, Hannover 30167, Germany · Department of Applied Physics and Science Education, Eindhoven University of Technology, Eindhoven 5600 MB, The Netherlands · Department of Chemistry, University of Warwick, Coventry CV4 7AL, United Kingdom +1

  17. QuPAINT: Physics-Aware Multimodal Reasoning for Quantum Material Characterization

    Sep 14, 2026Sankalp Pandey, Xuan-Bac Nguyen, Hoang-Quan Nguyen +4Multimodal GroundingSynthetic-to-Real Domain Adaptation

    Quantum AI Lab in the Department of Electrical Engineering & Computer Science, University of Arkansas, Fayetteville, AR 72701, USA · University of Utah, Salt Lake City, UT, USA · Department of Physics, University of Arkansas, Fayetteville, AR 72701, USA

  18. Inferring Dislocation Microstructures from X-ray Diffraction via Cross-Modal Contrastive Learning

    Sep 14, 2026Benjamin Udofia, Nicolas Bertin, Markus StrickerCross-Modal AlignmentMaterials Science

    Interdisciplinary Centre for Advanced Materials Simulation Ruhr University Bochum Bochum, Germany · Lawrence Livermore National Laboratory Livermore Carlifornia, United States of America

  19. Decision-Focused Active Learning for Scale-Aware Critical-Materials Recovery

    Sep 10, 2026Niranjan Srinivas, Debajyoti Ray, Elias NakouziActive LearningMaterials Science

    Coactive Inc. · Pacific Northwest National Laboratory

  20. Symmetry-aware super-resolution of crystal orientation maps via invariant latent-space learning

    Sep 9, 2026Umang Garg, Warren Zamudio, McLean P. Echlin +3Materials ScienceInvariant Representation Learning

    Electrical and Computer Engineering, University of California Santa Barbara, Santa Barbara, 93106, California, USA. · Mechanical Engineering, University of California Santa Barbara, Santa Barbara, 93106, California, USA. · Materials, University of California Santa Barbara, Santa Barbara, 93106, California, USA.

  21. Data-Driven Discovery of Composition-Dependent Constitutive Models for Hyperelasticity and Viscoelasticity of Digital Materials

    Sep 3, 2026Josué García-Ávila, Beijun Shen, Manuel K. Rausch +2HyperelasticityMaterials Science

    Department of Mechanical Engineering, Columbia University, New York City, USA · Department of Aerospace Engineering and Engineering Mechanics, University of Texas at Austin, Austin, USA · Department of Biomedical Engineering, University of Texas at Austin, Austin, USA +1

  22. Computing stable configurations of confined smectic liquid crystals with a deep variational framework

    Sep 3, 2026Yuchen Xie, Baoming Shi, Yucen Han +1Neural PDE SolversMaterials Science

    School of Mathematical Sciences, Peking University, Beijing 100871, China · Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY 10027, USA · Center for Applied Mathematics, Renmin University of China, Beijing 100872, China +1

  23. HiPoly: a hierarchical polymer-native AI framework for property prediction and generative design

    Sep 2, 2026Ge Sun, Gervasio Zaldivar, Yuan Tian +5Materials Property PredictionMaterials Science

    Department of Chemical and Biomolecular Engineering, Tandon School of Engineering, New York University, Brooklyn, NY, USA · Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL, USA · Department of Computer Science, Courant Institute of Mathematical Sciences, New York University, New York, NY, USA +3

  24. Physics-Informed Neural Network Surrogate for Oxygen Vacancy Dynamics in epitaxial SrTiO3\mathrm{SrTiO_3} on Si memristors via Dynamic Spectral Optimization

    Sep 2, 2026Rodion Podorozhny, Nikoleta Theodoropoulou, Jelena TešićPDE Surrogate ModelingMaterials Science

    Dept. of Computer Science, Texas State University, San Marcos, TX, USA · Dept. of Physics, Texas State University, San Marcos, TX, USA

  25. Learning the Constitutive Behavior of Materials via Neural Operators and Causal Attention: Case Studies in Plasticity and Damage

    Sep 2, 2026Rishabh Arora, Lisa Scheunemann, Tim Brepols +1Neural OperatorsMaterials Science

    Institute of Applied Mechanics, RWTH Aachen University, Mies-van-der-Rohe-Str. 1, D-52074 Aachen, Germany · ACCESS e.V., Intzestr. 5, D-52072 Aachen, Germany

  26. FrOGS: Discrete Neural Sampler for Independent Alloy Configurations Across Chemical Conditions

    Sep 1, 2026Kyucheol Min, Elyssa Hofgard, Tess SmidtFree Energy CalculationMaterials Science

    Massachusetts Institute of Technology Cambridge, MA 02139

  27. Autonomous discovery of new structure-plausibility laws for explainable and rapid crystal diagnosis and screening

    Sep 1, 2026Zhilong Song, Lixue ChengAI Agents for Scientific DiscoveryCrystal Structure Prediction

    Department of Chemistry, Hong Kong University of Science and Technology, Kowloon, Hong Kong 999077, China. · IAS Center for AI for Scientific Discoveries, Hong Kong University of Science and Technology, Kowloon, Hong Kong 999077, China. · Department of Chemical and Biological Engineering, Hong Kong University of Science and Technology, Kowloon, Hong Kong 999077, China.

  28. Text-guided flow matching enables sample-efficient crystal structure generation

    Sep 1, 2026Wentao LiConditional Flow MatchingCrystal Structure Prediction

    1Tsinghua University

  29. Generative artificial intelligence for reliable mechanistic reasoning for corrosion

    Aug 31, 2026Bharath M N, R K Singh Raman, Alankar AlankarRetrieval-Augmented GenerationCausal Reasoning in Language Models

    Department of Mechanical Engineering, Indian Institute of Technology Bombay, Mumbai, Maharashtra, 400076, India · Department of Mechanical and Aerospace Engineering, Monash University, Clayton 3800, Victoria, Australia · IITB-Monash Research Academy, Mumbai, Maharashtra, 400076, India +1

  30. Symmetry-Breaking De Novo Crystal Generation via Markovian Jump Diffusion

    Aug 13, 2026Van Khoa Nguyen, Alexandros KalousisSymmetry BreakingMaterials Science

    HES-SO Geneva · University of Geneva