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. LipoAgent: Coordinating Fine-Tuned LLM Agents for Safer Lipid Design

    May 24, 2026Leshu Li, An Lu, Haiyu Wang +5Multi-Agent LLM SystemsMaterials Science

    New York University, USA · University of Illinois Chicago, USA

  2. A differentiable machine learning small-angle X-ray scattering analysis framework for structure elucidation of lipid nanoparticles

    May 22, 2026Maria Bånkestad, Sandra Barman, Magnus Röding +11Parameter IdentifiabilityMaterials Science

    RISE Research Institutes of Sweden, Division Digital Systems, Computer Science, Kista, Sweden · RISE Research Institutes of Sweden, Division Bioeconomy, Food Research and Innovation, Göteborg, Sweden · Sustainable Innovation & Transformational Excellence, Pharmaceutical Technology & Development, Operations, AstraZeneca Gothenburg, Mölndal, Sweden +5

  3. Automatic-Differentiation-Enabled Finite Element Model Updating: Learning Constitutive Neural Networks from Structural Deformation Data

    May 22, 2026Matthias Knipper, Chenyi Ji, Malte Brand +1Automatic DifferentiationHyperelasticity

    Computational Mechanics in Medicine, Applied Medical Engineering, RWTH Aachen University Pauwelsstraße 20, 52074 Aachen, Germany · Institute for Continuum and Material Mechanics, Hamburg University of Technology, Eißendorfer Straße 42, 21073 Hamburg, Germany

  4. Beyond Scalar Objectives: Expert-Feedback-Driven Autonomous Experimentation for Scientific Discovery at the Nanoscale

    May 20, 2026Ralph Bulanadi, Jefferey Baxter, Arpan Biswas +5Pairwise Preference LearningDeep Kernel Learning

    Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA · University of Tennessee-Oak Ridge Innovation Institute, University of Tennessee, Knoxville, TN 37996, USA · Department of Material Science and Engineering, School of Materials and Chemical Technology, Institute of Science Tokyo, Yokohama, 226-8502, Japan +3

  5. AIMBio-Mat: An AI-Native FAIR Platform for Closed-Loop Materials Discovery and Biomedical Translation

    May 20, 2026D. -M. Mei, K. Acharya, C. M. Adhikari +51Materials ScienceAutonomous Scientific Discovery

  6. Miller-Index-Based Latent Crystallographic Fracture Plane Reasoning and generation with Vision-Language Models

    May 19, 2026Qinwu Xu, Xiaofu Ma, Yifan JiangMultimodal Large Language ModelsMultimodal Reasoning

    Independent research

  7. Qumus: Realization of An Embodied AI Quantum Material Experimentalist

    May 18, 2026Lihan Shi, Zhaoyi Joy Zheng, Xinzhe Juan +14AI Agents for Scientific DiscoveryMaterials Science

    Department of Physics, Princeton University, Princeton, New Jersey 08544, USA · Department of Electrical and Computer Engineering, Princeton University, Princeton, New Jersey 08544, USA · Department of Computer Science and Engineering, University of Michigan, Ann Arbor, Michigan 48109, USA +5

  8. Real-time Multi-instrument Autonomous Discovery of Novel Phase-change Memory Materials

    May 18, 2026Chih-Yu Lee, Haotong Liang, Ryan Kim +4Materials ScienceAutonomous Scientific Discovery

    Department of Materials Science and Engineering, University of Maryland, College Park, MD, USA · Materials Measurement Science, Division of the National Institute of Standards and Technology, Gaithersburg, MD, USA · Institute of Research in Electronics and Applied Physics, University of Maryland, College Park, Maryland, USA +1

  9. LEAP: A closed-loop framework for perovskite precursor additive discovery

    May 18, 2026Xin-De Wang, Zhi-Rui Chen, Ze-Feng Gao +3Materials ScienceLarge Language Model-Guided Scientific Discovery

    School of Physics, Renmin University of China, Beijing, China · School of Chemistry and Life Resource, Renmin University of China, Beijing, China

  10. CatalyticMLLM: A Graph-Text Multimodal Large Language Model for Catalytic Materials

    May 17, 2026Yanjie Li, Jian Xu, Xu-Yao Zhang +4Multimodal Large Language ModelsMaterials Property Prediction

    AnnLab, Institute of Semiconductors, Chinese Academy of Sciences, Beijing, China. · Zhongguancun Academy, Zhongguancun Academy, Beijing, China. · School of Electronic, Electrical and Communication Engineering, University of Chinese Academy of Sciences, Beijing, China. +3

  11. PRISMat: Policy-Driven, Permutation-Invariant Autoregressive Material Generation

    May 15, 2026Claire Schlesinger, Circe Hsu, Peter Schindler +1Materials ScienceCrystal Structure Generation

    Khoury College of Computer Sciences Northeastern University Boston, MA 02115 · College of Engineering Northeastern University Boston, MA 02115

  12. Sensing Intelligence as a Trainable Metamaterial Property

    May 13, 2026Kyungmi Na, Yifei Li, Xinyi Yang +1Materials ScienceEmbodied AI

    1Daniel Guggenheim School of Aerospace Engineering, Georgia Institute of Technology · Computer Science and Artificial Intelligence Laboratory, Massachusetts Institute of Technology

  13. Probing Non-Equilibrium Grain Boundary Dynamics with XPCS and Domain-Adaptive Machine Learning

    May 12, 2026Mouyang Cheng, Bowen Yu, Chu-Liang Fu +14Materials Science

    Quantum Measurement Group, MIT, Cambridge, MA 02139, USA · Center for Computational Science and Engineering, MIT, Cambridge, MA 02139, USA · Department of Materials Science and Engineering, MIT, Cambridge, MA 02139, USA +9

  14. Inverse Design of Metainterfaces towards Static Friction Control: Beyond the Hertzian Limit

    May 10, 2026Jacopo Bilotto, Arnav Singhal, Joaquin Garcia-Suarez +3Materials ScienceInverse Design

    Institute of Civil Engineering, Institute of Materials, École Polytechnique Fédérale de Lausanne (EPFL), CH 1015 Lausanne, Switzerland · Brown University, 02912 Providence, RI, USA

  15. Beyond the Black Box: An Interpretable Machine Learning Framework for Predicting Electronic Structure Microdescriptors and Structure-Performance Relationships in Fe-based Catalytic Systems

    May 9, 2026Oyinkansola RomiluyiMaterials Property PredictionMaterials Science

    University of Texas at Austin

  16. Physics-Informed Reduced-Order Operator Learning for Hyperelasticity in Continuum Micromechanics

    May 8, 2026Hamidreza Eivazi, Henning WesselsStructural MechanicsHyperelasticity

    Division Data-Driven Modeling of Mechanical Systems, Institute of Applied Mechanics, Technische Universität Braunschweig, Pockelsstr. 3, 38106 Braunschweig, Germany

  17. Fine-tuning a vision-language model for fracture-surface morphology recognition

    May 8, 2026Quanliang Liu, Jungtaek Kim, Kangwook Lee +1VLM AdaptationMaterials Science

    Department of Materials Science & Engineering, University of Wisconsin–Madison, Madison, WI, USA, 53706 · Department of Electrical & Computer Engineering, University of Wisconsin–Madison, Madison, WI, USA, 53706 · KRAFTON, Gangnam-gu, Seoul, Republic of Korea, 06142 +1

  18. XDecomposer: Learning Prior-Free Set Decomposition for Multiphase X-ray Diffraction

    May 7, 2026Hanyu Gao, Bin Cao, Yunyue Su +2Set PredictionMaterials Science

    New Laboratory of Pattern Recognition (NLPR), Institute of Automation, Chinese Academy of Sciences (CASIA) · School of Advanced Interdisciplinary Sciences, University of Chinese Academy of Sciences · Guangzhou Municipal Key Laboratory of Materials Informatics, The Hong Kong University of Science and Technology (Guangzhou) +1

  19. Diversity-Aware Active Learning Builds Materials Datasets for Current and Future Objectives

    May 6, 2026Rafael Espinosa Castañeda, Ashley Dale, Hongchen Wang +6Diversity-Aware SamplingData Selection

    Department of Materials Science and Engineering, University of Toronto, Canada. · Vector Institute for Artificial Intelligence, Toronto, Canada · Department of Computer Science, Princeton University +2

  20. Cross-Model Consistency of Feature Importance in Electrospinning: Separating Robust from Model-Dependent Features

    May 6, 2026Mehrab Mahdian, Ferenc Ender, Tamas PardyMaterials ScienceExplanation Stability

    Thomas Johann Seebeck Department of Electronics, Tallinn University of Technology, Tallinn, Estonia · Department of Electron Devices, Budapest University of Technology and Economics, Budapest, Hungary

  21. Material Database Agent: A Multimodal Agentic Framework for Scientific Literature Mining

    May 5, 2026Achuth Chandrasekhar, Omid Barati Farimani, Radheesh Sharma Meda +1Multi-Agent LLM SystemsDocument Information Extraction

    Mechanical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, USA · Biomedical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, USA · Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, USA +2

  22. Multi-fidelity surrogates for mechanics of composites: from co-kriging to multi-fidelity neural networks

    May 4, 2026Haizhou Wen, Elham Kiyani, Gang Li +3Surrogate ModelingSurrogate-Assisted Optimization

    Department of Mechanical Engineering, Clemson University, Clemson, SC 29634, USA · Division of Applied Mathematics, Brown University, Providence, RI 02912, USA · Center for Composite Materials, University of Delaware, Newark, DL 19716, USA +4

  23. Born-Qualified: An Autonomous Framework for Deploying Advanced Energy and Electronic Materials

    May 1, 2026Steven R. Spurgeon, Milad Abolhasani, Frederick Baddour +28ManufacturingMaterials Science

    National Laboratory of the Rockies, Golden, CO, USA · Metallurgical and Materials Engineering Department, Colorado School of Mines, Golden, CO, USA · University of Colorado–Boulder, Boulder, CO, USA +10

  24. Beyond Structure: Revolutionising Materials Discovery via AI-Driven Synthesis Protocol-Property Relationships

    May 1, 2026Guillaume LambardMaterials ScienceAutonomous Experimentation

    Data-driven materials design group, Center for Basic Research on Materials (CBRM) National Institute for Materials Science (NIMS), Namiki 1-1, Tsukuba, Ibaraki, 305-0044, Japan

  25. Data-Efficient Indentation Size Effect Mitigation in Steels Using Machine Learning and a Physics-Constrained Neural Network

    Apr 30, 2026Radmir Karamov, Tagir KaramovMaterials Property PredictionMaterials Science

    Center for Material Technologies, Skolkovo Institute of Science and Technology · Center for Petroleum Science and Engineering, Skolkovo Institute of Science and Technology

  26. VibroML: an automated toolkit for high-throughput vibrational analysis and dynamic instability remediation of crystalline materials using machine-learned potentials

    Apr 30, 2026Rogério Almeida Gouvêa, Gian-Marco RignaneseCrystal Structure PredictionMaterials Science

    Institute of Condensed Matter and Nanosciences, Universit´e Catholique de Louvain, Louvain-la-Neuve,2026 Belgium. · WEL Research Institute, Avenue Pasteur 6, Wavre, Belgium.

  27. AMGenC: Generating Charge Balanced Amorphous Materials

    Apr 30, 2026Yan Lin, Jilin Hu, N. M. Anoop Krishnan +1Materials ScienceGenerative Modeling

    Department of Computer Science, Aalborg University, Denmark · School of Data Science and Engineering, East China Normal University, China · Department of Civil Engineering, Indian Institute of Technology Delhi, India +2

  28. METASYMBO: Multi-Agent Language-Guided Metamaterial Discovery via Symbolic Latent Evolution

    Apr 30, 2026Jianpeng Chen, Wangzhi Zhan, Dongqi Fu +5Materials ScienceLarge Language Model-Guided Scientific Discovery

    Virginia Tech · Meta AI · University of California Los Angeles +2

  29. A self-evolving agent for explainable diagnosis of DFT-experiment band-gap mismatch

    Apr 29, 2026Yue Li, Bijun TangAI Agents for Scientific DiscoveryMaterials Science

    School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798.

  30. Accelerating battery research with an interoperable interface between FINALES and Kadi4Mat

    Apr 29, 2026Giovanna Tosato (Karlsruhe Institute of Technology), Leon Merker (Karlsruhe Institute of Technology, Helmholtz Institute Ulm +4Materials ScienceScientific Workflow Automation

    Institute for Applied Materials - Microstructure Modeling and Simulation (IAM-MMS), Karlsruhe Institute of Technology (KIT), Germany · Helmholtz Institute Ulm (HIU), Karlsruhe Institute of Technology (KIT), Germany · TUM School of Natural Sciences, Department of Chemistry, Chair of Digital Catalysis, Munich +6