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

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

  1. From Data to Theory: Autonomous Large Language Model Agents for Materials Science

    Apr 1, 2026Samuel Onimpa Alfred, Veera SundararaghavanLarge Language Model-Guided Scientific DiscoveryScientific Discovery

    Department of Aerospace Engineering, University of Michigan, Ann Arbor, MI 48109

  2. AMShortcut: An Inference- and Training-Efficient Inverse Design Model for Amorphous Materials

    Mar 31, 2026Yan Lin, Jonas A. Finkler, Tao Du +2Inverse DesignGenerative Modeling

    Aalborg University · The Hong Kong Polytechnic University · East China Normal University

  3. SimMOF: AI agent for Automated MOF Simulations

    Mar 31, 2026Jaewoong Lee, Taeun Bae, Jihan KimScientific Workflow AutomationMaterials Science

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

  4. Generative Chemical Language Models for Energetic Materials Discovery

    Mar 30, 2026Andrew Salij, R. Seaton Ullberg, Megan C. Davis +5Molecular GenerationMaterials Science

    Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA · Weapon Stockpile Modernization Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA · Computing and Artificial Intelligence Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

  5. A Convex Route to Thermoelasticity: Learning Internal Energy and Dissipation

    Mar 30, 2026Hagen Holthusen, Paul Steinmann, Ellen KuhlMaterials Science

    Institute of Applied Mechanics, University of Erlangen-Nuremberg, Egerlandstraße 5, 91058 Erlangen, Germany · Department of Mechanical Engineering, Stanford University, United States

  6. Physics-Informed Framework for Impact Identification in Aerospace Composites

    Mar 30, 2026Natália Ribeiro Marinho, Richard Loendersloot, Jan Willem Wiegman +2Structural Health MonitoringPhysics-Informed ML

    Engineering Technology Faculty, Department of Mechanics of Solids, Surfaces and Systems, Dynamics Based Maintenance (DBM) Group, University of Twente (UT), Enschede, NL · Department of Aerospace Vehicles Integrity and Life Cycle Support (AVIL), Royal Netherlands Aerospace Centre (NLR), Marknesse, NL

  7. AI-ready design of realistic 2D materials and interfaces with Mat3ra-2D

    Mar 29, 2026Vsevolod Biryukov, Kamal Choudhary, Timur BazhirovMaterials ScienceComputational Materials Science

    Exabyte Inc. (Mat3ra.com), Walnut Creek, CA 94596, USA · Department of Materials Science and Engineering, Johns Hopkins University, Baltimore, MD 21218, USA · Department of Electrical and Computer Engineering, Johns Hopkins University, Baltimore, MD 21218, USA

  8. Data-Driven Estimation of the interfacial Dzyaloshinskii-Moriya Interaction with Machine Learning

    Mar 28, 2026Davi Rodrigues, Andrea Meo, Ali Hasan +8Materials ScienceMaterials Property Prediction

    Department of Electrical and Information Engineering, Politecnico di Bari, 70126 Bari, Italy · Department of Mathematical and Computer Sciences, Physical Sciences and Earth Sciences, University of Messina, 98166, Messina, Italy · Istituto Nazionale di Ricerca Metrologica, 10135, Torino, Italy +1

  9. AutoMS: Multi-Agent Evolutionary Search for Cross-Physics Inverse Microstructure Design

    Mar 28, 2026Zhenyuan Zhao, Yu Xing, Tianyang Xue +3Inverse DesignLarge Language Model-Guided Optimization

    Shandong University, Qingdao, China · The University of Hong Kong, Hong Kong, China

  10. Data-Driven Plasticity Modeling via Acoustic Profiling

    Mar 26, 2026Khalid El-AwadyMaterials Science

  11. Evaluating Synthetic Images as Effective Substitutes for Experimental Data in Surface Roughness Classification

    Mar 26, 2026Binwei Chen, Huachao Leng, Chi Yeung Mang +5Synthetic Data EvaluationSynthetic Data Augmentation

    Division of Science, Engineering and Health Studies, The School of Professional Education and Executive Development, The Hong Kong Polytechnic University, Hong Kong, China · State Key Laboratory of Ultra-precision Machining Technology, Department of Industrial and Systems Engineering, The Hong Kong Polytechnic University, Hong Kong, China · Department of Science and Environmental Studies, The Education University of Hong Kong, Hong Kong, China

  12. Generative Inversion of Spectroscopic Data for Amorphous Structure Elucidation

    Mar 24, 2026Jiawei Guo, Daniel Schwalbe-KodaMaterials ScienceConditional Generative Modeling

    Department of Materials Science and Engineering, University of California, Los Angeles, CA, USA

  13. Characterizing High-Capacity Janus Aminobenzene-Graphene Anode for Sodium-Ion Batteries with Machine Learning

    Mar 23, 2026Claudia Islas-Vargas, L. Ricardo Montoya, Carlos A. Vital-José +3Materials Science

    Instituto de Física, Universidad Nacional Autónoma de México, Cd. de México C.P. 04510, Mexico · Google DeepMind · Machine Learning Group, Technische Universität Berlin, 10587 Berlin, Germany +3

  14. Functionalization of Situated Robots via Vapour

    Mar 23, 2026Kadri-Ann Pankratov, Leonid Zinatullin, Adele Metsniit +2RoboticsMaterials Science

    authors are with Institute of Technology, University of Tartu, Nooruse 1, 50411 Tartu, Estonia

  15. 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

  16. Interpretable liquid crystal phase classification via two-by-two ordinal patterns

    Mar 19, 2026Leonardo G. J. M. Voltarelli, Natalia Osiecka-Drewniak, Marcin Piwowarczyk +4ClassificationMaterials Science

    Departamento de Física, Universidade Estadual de Maringá, Maringá, PR 87020-900, Brazil · The Henryk Niewodniczański Institute of Nuclear Physics, Polish Academy of Sciences, E. Radzikowskiego 152, 31-342 Kraków, Poland · Departamento de Física, Universidade Tecnológica Federal do Paraná, Apucarana, PR 86812-460, Brazil +4

  17. Rapid Neural Network Prediction of Linear Block Copolymer Free Energies

    Mar 18, 2026Ian Chen, Alfredo Alexander-KatzFree Energy CalculationPolymer Property Prediction

    Department of Materials Science and Engineering Massachusetts Institute of Technology Cambridge, MA 02139

  18. OpenQlaw: An Agentic AI Assistant for Analysis of 2D Quantum Materials

    Mar 17, 2026Sankalp Pandey, Thanh-Dat Truong, Xuan-Bac Nguyen +5Tool-Using Vision-Language AgentsAI Agents for Scientific Discovery

    Quantum AI Lab, University of Arkansas, Fayetteville, AR 72701, USA · MonArk NSF Quantum Foundry, USA · Department of Physics and Astronomy, University of Utah, Salt Lake City, UT 84112, USA +1

  19. Data-knowledge dual-driven intelligent framework for full-chain, experiment-efficient synthesis of 2D dendrites

    Mar 17, 2026Wenqiang Huang, Xuhang Gu, Susu Fang +9Materials Science

    School of Physics, Hunan Key Laboratory for Super-Microstructure and Ultrafast Process, and Hunan Key Laboratory of Nanophotonics and Devices, Central South University, Changsha 410083, China · College of Aerospace Science and Engineering, National University of Defense Technology, Changsha 410000, China · School of Advanced Materials, Peking University Shenzhen Graduate School, Shenzhen 518055, China +4

  20. Benchmarking Machine Learning Approaches for Polarization Mapping in Ferroelectrics Using 4D-STEM

    Mar 16, 2026Matej Martinc, Goran Dražič, Anton Kokalj +5Sim-to-Real TransferMaterials Science

    Jožef Stefan Institute, Jamova 39, Ljubljana, Slovenia

  21. Agentic workflow enables the recovery of critical materials from complex feedstocks via selective precipitation

    Mar 16, 2026Andrew Ritchhart, Sarah I. Allec, Pravalika Butreddy +5Materials ScienceScientific Workflow Automation

    Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, United States. · Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Seattle, Washington 98109, United States. · Department of Chemical Engineering, University of Washington, Seattle, Washington 98195, United States.

  22. LLM-Driven Discovery of High-Entropy Catalysts via Retrieval-Augmented Generation

    Mar 16, 2026AI Scientists, Xinyi Lin, Danqing Yin +1Materials DiscoveryMaterials Science

    School of Biomedical Sciences, Li Ka Shing Faculty of Medicine, The University of Hong Kong, Pokfulam, Hong Kong SAR, 999077, China · Laboratory of Data Discovery for Health Limited (D24H), Pak Shek Kok, Hong Kong SAR, 999077, China · Room 312, Lau Chung Him Building, 8 Castle Peak Road, Tuen Mun, Hong Kong

  23. Intelligent Materials Modelling: Large Language Models Versus Partial Least Squares Regression for Predicting Polysulfone Membrane Mechanical Performance

    Mar 14, 2026Dingding Cao, Mieow Kee Chan, Wan Sieng Yeo +2Materials Property PredictionPolymer Property Prediction

    School of Big Data, Baoshan University, Baoshan, 678000, Yunnan Province, China. · Centre for Water Research, Faculty of Engineering, Built Environment and Information Technology, SEGi University. Jalan Teknologi, Kota Damansara, 47810 Petaling Jaya, Selangor Darul Ehsan, Malaysia. · School of Energy and Chemical Engineering, Xiamen University Malaysia, Jalan Sunsuria, Bandar Sunsuria, 43900 Sepang, Selangor, Malaysia. +3

  24. Research Paradigm of Materials Science Tetrahedra with Artificial Intelligence

    Mar 14, 2026Shiyun Zhang, Yibo Yao, Haoquan Long +4AI for ScienceMaterials Science

    Dongguan Institute of Materials Science and Technology, Dongguan, China · Songshan Lake Materials Laboratory, Dongguan, China · Institute of Computing Technology, Chinese Academy of Sciences, Beijing, China

  25. Diffusion-based Generative Machine Learning Model for Predicting Crack Propagation in Aluminum Nitride at the Atomic Scale

    Mar 13, 2026Jiali Lu, Shengfeng YangMaterials ScienceComputational Materials Science

    Purdue University

  26. Marker-Based 3D Reconstruction of Aggregates with a Comparative Analysis of 2D and 3D Morphologies

    Mar 13, 2026Haohang Huang, Jiayi Luo, Issam Qamhia +33D ReconstructionMaterials Science

    University of Illinois at Urbana-Champaign Department of Civil and Environmental Engineering 205 North Mathews, Urbana, Illinois 61801 · Principal Research Engineer, Computer Vision and Robotics Laboratory University of Illinois at Urbana-Champaign Beckman Institute for Advanced Science and Technology and Coordinated Science Laboratory 1308 West Main Street, Urbana, Illinois 61801 · Chief Geologist, Illinois Department of Transportation 126 E. Ash Street, Springfield, Illinois 62704

  27. Human-AI Collaborative Autonomous Experimentation With Proxy Modeling for Comparative Observation

    Mar 13, 2026Arpan Biswas, Hiroshi Funakubo, Yongtao LiuAutonomous ExperimentationBayesian Optimization

    University of Tennessee-Oak Ridge Innovation Institute, University of Tennessee, Knoxville, TN 37996, USA · Department of Material Science and Engineering, Institute of Science Tokyo, Yokohama, 226-8502, Japan · Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37830, USA

  28. Optimal Experimental Design for Reliable Learning of History-Dependent Constitutive Laws

    Mar 12, 2026Kaushik Bhattacharya, Lianghao Cao, Andrew StuartBayesian Experimental DesignModel Calibration

    California Institute of Technology, 1200 E. California Blvd., Pasadena, CA 91125, USA.

  29. PolyCrysDiff: Controllable Generation of Three-Dimensional Computable Polycrystalline Material Structures

    Mar 12, 2026Chi Chen, Tianle Jiang, Xiaodong Wei +1Materials ScienceComputational Materials Science

    Global College, Shanghai Jiao Tong University, No.800 Dong Chuan Road, Shanghai, 200240, Shanghai, China. · Global Institute of Future Technology, Shanghai Jiao Tong University, No.800 Dong Chuan Road, Shanghai, 200240, Shanghai, China.

  30. MaterialFigBENCH: benchmark dataset with figures for evaluating college-level materials science problem-solving abilities of multimodal large language models

    Mar 12, 2026Michiko Yoshitake, Yuta Suzuki, Ryo Igarashi +2Multimodal Model EvaluationMultimodal Large Language Models

    OMRON SINIC X, Tokyo, Japan · Department of Applied Physics, Osaka Univ, Suita, Japan · Department of Mechanical Engineering, Univ. Tokyo, Tokyo, Japan