Materials Science

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Overview

Materials science studies how a material’s composition, atomic and microstructure, and processing history shape properties such as strength, conductivity, stability, and catalytic activity. Researchers use machine-learning interatomic potentials and equivariant graph networks to approximate first-principles calculations, physics-informed surrogates to model mechanics and microstructure evolution, and generative models to propose crystals, polymers, and metamaterials. Bayesian active learning and autonomous laboratory systems help select experiments and refine candidates, while X-ray diffraction, microscopy, and synthesis benchmarks test predictions against measurements. A central challenge is ensuring that strong results on curated or simulated data generalize to new materials and real experiments while remaining physically valid, synthesizable, and reproducible.

Latest papers

CardsList

306 papers43 papers in the last four weeks, up 65% on the four weeks before. 0.2% of all new papers.

  1. Hidden Phase Transition in Single-Polymer Stretching under Elongational Flow

    Oct 29, 2026Aiqing Zhu, Fushuai Wang, Eleonore Vissol-Gaudin +2Phase TransitionsMaterials Science

    Department of Mathematics, National University of Singapore, 10 Lower Kent Ridge Road, 119076, Singapore · Department of Chemical and Biomolecular Engineering, National University of Singapore, 4 Engineering Drive 4, 117585, Singapore · Institute for Functional Intelligent Materials, National University of Singapore, 4 Science Drive 2, 117544, Singapore +1

  2. Autonomous Quantum Measurement with Agentic AI

    Oct 28, 2026Eunbi Rha, Abhijatmedhi Chotrattanapituk, Mouyang Cheng +6Autonomous ExperimentationAI Agents for Scientific Discovery

    Quantum Measurement Group, MIT, Cambridge, MA 02139, USA · Department of Nuclear Science and Engineering, MIT, Cambridge, MA 02139, USA · Department of Electrical Engineering and Computer Science, MIT, Cambridge, MA 02139, USA +3

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

    Oct 25, 2026Anabel Yong, Matthew Hart, Philippe SchwallerMaterials ScienceMolecular Representation Learning

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

  4. A Domain-Aware Pipeline for Structured Extraction and Retrieval-Augmented Question Answering over arXiv Superconductivity Literature

    Oct 25, 2026Ivan Iorsh, Aleksandr Kapitonov, Ivan Filianin +2Scientific Document RetrievalScientific QA

    ITMO University, Saint Petersburg, Russia · New Uzbekistan University, Tashkent, Uzbekistan

  5. MatOS: An Agent Operating System for Materials Research

    Oct 25, 2026Dingyang Lyu, Jing Gao, Zhonghao Chang +13Autonomous Research AgentsLLM Agent Workflow Optimization

    Zhongguancun Academy · Zhongguancun Institute of Artificial Intelligence, Beijing, China

  6. Exploring Joint-Embedding Predictive Architectures for Self-Supervised Representation Learning of Powder X-ray Diffraction Patterns

    Oct 23, 2026Ming-Chiang Chang, Brian DeCostRepresentation LearningSelf-Supervised Pre-Training

    National Institute of Standards and Technology 100 Bureau Dr Gaithersburg, MD 20899 USA

  7. A Gaussian Process State Space Formulation for Materials Constitutive Modeling: Application to Quasi-brittle Materials

    Oct 23, 2026Houlin Xu, Chenyang Li, K. T. Ramesh +1State Space ModelsMaterials Science

    Hopkins Extreme Materials Institute, Johns Hopkins University, Baltimore, MD, USA · Department of Mechanical Engineering, Johns Hopkins University, Baltimore, MD, USA · Department of Civil and Systems Engineering, Johns Hopkins University, Baltimore, MD, USA

  8. Geometry-Dependent Properties of Physically Crosslinked PPy-PVA Hydrogels Enable Tunable Iontophoretic Drug Delivery

    Oct 22, 2026Heather Jin Hee Kim, Mohsen Alishahi, Kyuin Park +3Materials Science

    Sibley School of Mechanical and Aerospace Engineering, Cornell University, Ithaca, NY 14853. · Department of Human Centered Design, Cornell University, Ithaca, NY 14853.

  9. Orbitol: Crystal Generation on Wyckoff Orbits

    Oct 21, 2026Ivan Žugec, Joshua Rosenthal, Ivor Lončarić +2Crystal Structure GenerationMaterials Discovery

    Atomic Intelligence, Zagreb, Croatia · University of Amsterdam · Ruđer Bošković Institute

  10. Automated Materials Data and Knowledge Extraction using Machine Learning and Large Language Models

    Oct 21, 2026Aravindan Kamatchi Sundaram, B. Pabitramohan Prusty, Rohit BatraDocument Information ExtractionLLM Information Extraction

    Department of Metallurgical and Materials Engineering, Indian Institute of Technology Madras, Chennai 600036, India · Center for Atomistic Modelling and Materials Design, IIT Madras, Chennai 600036, India · Wadhwani School of Data Science & Artificial Intelligence, IIT Madras, Chennai 600036, India

  11. SU(2)-Equivariant Spinor Message Passing for Molecular Magnetism

    Oct 21, 2026Erh-Wei Sheng, Beom Seok Kang, Yuchao Lin +2Equivariant GNNsMolecular Property Prediction

    Division of Engineering and Applied Science, California Institute of Technology, Pasadena, California 91125, USA · Department of Chemical Engineering, National Tsing Hua University, Hsinchu 300044, Taiwan · Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA

  12. Mechanistic discovery in grain boundary structure and deformation driven by agentic AI

    Oct 20, 2026Yazhuo Liu, Kunqing Ding, Xiaoguo Gong +8Materials ScienceAI Agents for Scientific Discovery

    Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, GA, 30332, USA · Department of Mechanical Science and Bioengineering, Graduate School of Engineering Science, The University of Osaka, Osaka, 560-8531, Japan · Department of Aerospace and Mechanical Engineering, University of Southern California, Los Angeles, CA, USA +2

  13. STAR-XPC: Set Transformer for Estimating X-ray Transmission in Polymer Composites

    Oct 20, 2026Can Erer, H. Birkan Yilmaz, Nebahat AralNeural Surrogate ModelingMaterials Science

    Department of Computer Engineering, Bo˘gaziçi University, Bebek, 34342, Istanbul, Turkiye · Independent Researcher, Istanbul, Turkiye

  14. RaspAssistant as an Agentic Framework for Automating Adsorption Simulation Research in Porous Materials

    Oct 20, 2026Marko Petković, Susanne Gooijer, José Manuel Vicent-Luna +2Scientific Workflow AutomationAutonomous Research Agents

    Department of Applied Physics and Science Education, Eindhoven University of Technology, Eindhoven, The Netherlands · Eindhoven Artificial Intelligence Systems Institute (EAISI), Eindhoven University of Technology, Eindhoven, The Netherlands · Department of Mathematics and Computer Science, Eindhoven University of Technology, Eindhoven, The Netherlands

  15. Benchmark for Structured Retrieval-Augmented Generation in Perovskite Photovoltaics

    Oct 18, 2026Qiwei Han, Chi Zhou, Gaoxiang YuanStructured RAGRAG Evaluation

    Department of Chemistry, Duke University, Durham, NC 27708, USA · Department of Computer Science, Georgia Institute of Technology, Atlanta, GA 30332, USA · Department of Electrical and Computer Engineering, Tandon School of Engineering, New York University, Brooklyn, NY 11201, USA

  16. Learning Topology-Aware Representations for Mechanics-Relevant TPMS Metamaterials

    Oct 14, 2026Songlin Duan, Shuo Yang, Yujia Zheng +1Topological Representation Learning3D Representation Learning

    University of Toronto, Canada · University of Illinois Urbana-Champaign, USA

  17. ActMOF: Mapping Reticular Synthesis through Active Learning

    Oct 14, 2026Hongrui Sheng, Shutian Liang, Reid A. Coyle +5Active LearningMaterials Science

    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

  18. Virtual-Alloy Physics-Aware Semantic System for extrapolative prediction of perovskite solar cells

    Oct 13, 2026Qiwei Han, Chi ZhouMaterials Property PredictionPhysics-Informed ML

    Department of Chemistry, Duke University, Durham, NC 27708, USA · Department of Computer Science, Georgia Institute of Technology, Atlanta, GA 30332, USA

  19. Complex materials engineering via Provenance Action Graphs: potential, structure and demonstration

    Oct 13, 2026Yevgeny Rakita, Paul Todd, James R. Neilson +1Materials DiscoveryMaterials Science

    Department of Materials Engineering, Ben Gurion University of the Negev, Beer-Sheva, Israel · Department of Chemistry, Colorado State University, Fort Collins, CO 80523 · Department Materials, University of California, Santa Barbara, Santa Barbara, CA 93106

  20. Agentic-MatriBO: Capability-Compiled Agentic Bayesian Optimization for Materials and Chemical Design

    Oct 13, 2026Yu Zeng, Yuchuan Chen, Ziyue Zhang +5Materials DiscoveryBayesian Optimization

    DP Technology, Beijing, China

  21. Learning from fracture: Teaching language models to design through physical experience

    Oct 13, 2026Bo NiScientific Reasoning in Language ModelsLarge Language Model-Guided Optimization

    Department of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Ave., Pittsburgh, PA 15213, USA · Generative Mechanics Laboratory (GenMech Lab), independent research initiative

  22. Comprehensive Workflow for Uncertainty-Aware Ionic Liquid Solvent Discovery

    Oct 12, 2026Alexander Lobo, Urvi Awasthi, Leonid ZhukovMaterials Property PredictionMaterials Science

    BCG X AI Science Institute

  23. PXRD-Bench: How Close Are We to Determining Crystal Structures from Powder Diffraction?

    Oct 12, 2026Dongyeop Woo, Nofit Segal, Nayoung Kim +3Crystal Structure PredictionMaterials Science

    Korea Advanced Institute of Science & Technology (kaist.edu) · Massachusetts Institute of Technology (mit.edu)

  24. CondMSP: Condition-Informed and Resource-Aware Inorganic Materials Synthesis Planning

    Oct 11, 2026Heewoong Noh, Gyoung S. Na, Elton Pan +2Materials Science

    KAIST · MIT

  25. Hierarchical Multi-Agent Reasoning Systems for Knowledge-Grounded Material Substitution

    Oct 9, 2026Tarjei Paule Hage, Subhadeep Pal, Wei Lu +4Materials ScienceMulti-Agent Reasoning

    Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA · Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA · Saint-Gobain Research North America, Northborough, MA, USA +1

  26. Provenance-grouped protocol for evaluating machine learning in perovskite photovoltaics

    Oct 8, 2026Qiwei Han, Chi ZhouBenchmark ValidityData Leakage

    Department of Chemistry, Duke University, Durham, NC 27708, USA · Department of Computer Science, Georgia Institute of Technology, Atlanta, GA 30332, USA

  27. A neural density functional for polymer electrolytes with exact structure and transferable Coulomb coupling

    Oct 8, 2026Liyao LyuDensity Functional TheoryMaterials Science

    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

  28. 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

  29. 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

  30. 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