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. QERNEL: a Scalable Large Electron Model

    Apr 28, 2026Khachatur Nazaryan, Liang FuNeural Quantum StatesMaterials Science

    Department of Physics, Massachusetts Institute of Technology, Cambridge, MA-02139,USA

  2. Accelerating Quantum Materials Characterization: Hybrid Active Learning for Autonomous Spin Wave Spectroscopy

    Apr 26, 2026William RatcliffActive LearningMaterials Science

    NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA

  3. Agentic Fusion of Large Atomic and Language Models to Accelerate Superconductor Discovery

    Apr 26, 2026Mingze Li, Yu Rong, Songyou Li +16AI Agents for Scientific DiscoveryMaterials Property Prediction

    Gaoling School of Artificial Intelligence, Renmin University of China, Beijing, China. · DAMO Academy, Alibaba Group, Hangzhou, China. · Hupan Lab, Hangzhou, China. +2

  4. Crystal Fractional Graph Neural Network for Energy Prediction of High-Entropy Alloys

    Apr 26, 2026Takanori Kotama, Yang HuangGraph Neural NetworksMaterials Property Prediction

    School of Informatics, Nagoya University, Nagoya 4648601, Japan · University of Science and Technology of China, Hefei 230026, China · Suzhou Institute for Advanced Research, University of Science and Technology of China, Suzhou 215213, China

  5. Multimodal Diffusion to Mutually Enhance Polarized Light and Low Resolution EBSD Data

    Apr 24, 2026Harry Dong, Timofey Efimov, Megna Shah +4Diffusion Models for Image RestorationMaterials Science

    Department of Electrical and Computer Engineering, Carnegie Mellon University, USA · Materials and Manufacturing Directorate, Air Force Research Laboratory, USA · Department of Materials Science and Engineering, Carnegie Mellon University, USA +1

  6. Neutron and X-ray Diffraction Reveal the Limits of Long-Range Machine Learning Potentials for Medium-Range Order in Silica Glass

    Apr 23, 2026Sai Harshit Balantrapu, Atul C. Thakur, Chris Benmore +1Machine Learning Interatomic PotentialsMaterials Science

    Department of Material Design and Innovation, University at Buffalo, Buffalo, NY 14260, United States of America · NVIDIA Corp., 2788 San Tomas Expressway, Santa Clara, CA 95051, United States of America · X-ray Science Division, Advanced Photon Source, Argonne National Laboratory, Lemont, IL 60439, United States of America

  7. Generative Discovery of Magnetic Insulators under Competing Physical Constraints

    Apr 22, 2026Qiulin Zeng, Tahiya Chowdhury, Md Shafayat HossainMaterials ScienceCrystal Structure Generation

    Department of Math, University of Southern California, Los Angeles, CA, 90007 · Department of Computer Science, Colby College, Waterville, ME, 04901 · Department of Materials Science and Engineering, University of California, Los Angeles, Los Angeles, CA 90095, United States +1

  8. Expanding the extreme-k dielectric materials space through physics-validated generative reasoning

    Apr 22, 2026Hossain Hridoy, Tahiya Chowdhury, Md Shafayat HossainMaterials ScienceLarge Language Model-Guided Scientific Discovery

    Department of Chemical Engineering, Bangladesh University of Engineering and Technology, Dhaka, Bangladesh. · Department of Computer Science, Colby College, Waterville, ME, USA. · Department of Materials Science and Engineering, University of California, Los Angeles, CA, USA. +2

  9. LLM-guided phase diagram construction through high-throughput experimentation

    Apr 22, 2026Ryo Tamura, Haruhiko Morito, Yuna Oikawa +7Materials ScienceLarge Language Model-Guided Scientific Discovery

    Center for Basic Research on Materials, National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan · Graduate School of Frontier Sciences, The University of Tokyo, 5-1-5 Kashiwa-no-ha, Kashiwa, Chiba 277-8561, Japan · RIKEN Center for Advanced Intelligence Project, 1-4-1 Nihonbashi, Chuo-ku, Tokyo 103-0027, Japan +8

  10. Predicting Scale-Up of Metal-Organic Framework Syntheses with Large Language Models

    Apr 21, 2026Peter Walther, Hongrui Sheng, Xinxin Liu +7AI-Assisted Scientific ResearchMaterials Science

    Department of Chemistry, Washington University, St. Louis, MO 63130, USA. · Department of Chemistry, Fudan University, Shanghai 200438, China. · Department of Computer and Information Science, University of Pennsylvania, PA 19104, USA. +2

  11. UA-Net: Uncertainty-Aware Network for TRISO Image Semantic Segmentation

    Apr 16, 2026Kyle Lucke, Zuzanna Krajewska-Travar, Shoukun Sun +3Image SegmentationMaterials Science

    University of Idaho, 1776 Science Center Drive, Idaho Falls, Idaho 83402, U.S.A · Idaho National Laboratory, 1955 N. Fremont Ave., Idaho Falls, Idaho 83415, U.S.A

  12. Reinforcement learning for inverse silhouette design and rapid laser cutting of compact parallelogram quad kirigami prototypes

    Apr 16, 2026Milad Yazdani, Shahriar Shalileh, Dena ShahriariMaterials ScienceInverse Design

    Department of Electrical and Computer Engineering, The University of British Columbia, 5500-2332 Main Mall, Vancouver, BC, V6T 1Z4, Canada · International Collaboration on Repair Discoveries (ICORD), Blusson Spinal Cord Centre, 818 West 10th Avenue, Vancouver, BC, V5Z 1M9, Canada · School of Biomedical Engineering, Biomedical Research Centre, The University of British Columbia, Room 251, 2222 Health Sciences Mall, Vancouver, BC, V6T 1Z3, Canada +1

  13. Material-Agnostic Zero-Shot Thermal Inference for Metal Additive Manufacturing via a Parametric PINN Framework

    Apr 16, 2026Hyeonsu Lee, Jihoon JeongNeural Surrogate ModelingZero-Shot Learning

    Wm Michael Barnes ’64 Department of Industrial and Systems Engineering Texas A&M University College Station, TX 77843, USA

  14. MIND: AI Co-Scientist for Material Research

    Apr 15, 2026Geonhee Ahn, Donghyun Lee, Hayoung Doo +3AI Agents for Scientific DiscoveryAutonomous Experimentation

    Institute for Multiscale Matter and Systems (IMMS), Ewha Womans University, Seoul 03760, Republic of Korea

  15. LEGO-MOF: Equivariant Latent Manipulation for Editable, Generative, and Optimizable MOF Design

    Apr 15, 2026Chaoran Zhang, Guangyao Li, Dongxu JiMaterials ScienceVariational Autoencoders

    School of Science and Engineering (SSE), The Chinese University of Hong Kong, Shenzhen (CUHKSZ), Shenzhen, China. · School of Data Science (SDS), The Chinese University of Hong Kong, Shenzhen (CUHKSZ), Shenzhen, China.

  16. XANE(3): An E(3)-Equivariant Graph Neural Network for Accurate Prediction of XANES Spectra from Atomic Structures

    Apr 13, 2026Vitor F. Grizzi, Luke N. Pretzie, Jiayi Xu +1Materials Property PredictionEquivariant GNNs

    Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, IL 60439, USA

  17. Agentic LLM Reasoning in a Self-Driving Laboratory for Air-Sensitive Lithium Halide Spinel Conductors

    Apr 13, 2026Yuxing Fei, Bernardus Rendy, Xiaochen Yang +7Autonomous ExperimentationLaboratory Automation

    Department of Materials Science & Engineering, University of California, Berkeley, Berkeley, California 94720, United States · Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States · Energy Storage Research Alliance, Argonne National Laboratory, Lemont, Illinois 60439, United States +2

  18. A collaborative agent with two lightweight synergistic models for autonomous crystal materials research

    Apr 13, 2026Tongyu Shi, Yutang Li, Zhanyuan Li +9Autonomous Research AgentsMulti-Agent LLM Systems

    Materials Artificial Intelligence Center, Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen, Guangdong, 518055, China · University of Chinese Academy of Sciences, Beijing 100049, China · Institute for Advanced Study, Chengdu University, Chengdu 610106, Sichuan, China. +1

  19. Machine-learning modeling of magnetization dynamics in quasi-equilibrium and driven metallic spin systems

    Apr 13, 2026Gia-Wei Chern, Yunhao Fan, Sheng Zhang +1Scientific MLMaterials Science

    Department of Physics, University of Virginia, Charlottesville, VA 22904, USA

  20. ReadMOF: Structure-Free Semantic Embeddings from Systematic MOF Nomenclature for Machine Learning

    Apr 12, 2026Kewei Zhu, Cameron Wilson, Bartosz Mazur +3Molecular Representation LearningMaterials Science

    Department of Chemical Engineering, University College London, London WC1E 7JE, United Kingdom · Department of Micro, Nano, and Bioprocess Engineering, Faculty of Chemistry, Wroclaw University of Science and Technology, Wroclaw 50-370, Poland · Manufacturing Futures Lab, University College London, 7 Sidings Street, London, E20 2AE, United Kingdom

  21. Continuous PT-Symmetry Breaking as a Design Variable for Giant Altermagnetic Spin Splitting

    Apr 11, 2026Kichan Chun, Gunn KimMaterials ScienceSymmetry Breaking

    Department of Physics, Sejong University, Seoul 05006, Korea

  22. Accelerated Dopant Screening in Oxide Semiconductors via Multi-Fidelity Contextual Bandits and a Three-Tier DFT Validation Funnel

    Apr 11, 2026Abhinaba BasuMaterials ScienceMulti-Fidelity Optimization

    National Institute of Electronics and Information Technology (NIELIT), India · Indian Institute of Information Technology, Allahabad (IIITA), Prayagraj, India

  23. SemiConLens: Visual Analytics for 2D Semiconductor Discovery

    Apr 11, 2026Kavinda Athapaththu, Shiwei Chen, Yuan Fang +3Materials ScienceVisual Analytics

    Nanyang Technological University · Singapore Management University · Singapore University of Technology and Design

  24. Active Learning for Generalizable Detonation Performance Prediction of Energetic Materials

    Apr 9, 2026R. Seaton Ullberg, Megan C. Davis, Jeremy N. Schroeder +5Materials Property PredictionMaterials Science

    Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA · Department of Mechanical Engineering, Texas Tech University, Lubbock, TX 79409, USA · Weapon Stockpile Modernization Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA

  25. From Papers to Property Tables: A Priority-Based LLM Workflow for Materials Data Extraction

    Apr 8, 2026Koushik Rameshbabu, Jing Luo, Ali Shargh +2Document Information ExtractionLLM Information Extraction

    Department of Applied Mathematics and Statistics, Johns Hopkins University · Department of Mechanical Engineering, Johns Hopkins University

  26. Quasicrystal Architected Nanomechanical Resonators via Data-Driven Design

    Apr 8, 2026Kawen Li, Hangjin Cho, Richard Norte +1Materials Science

    Department of Precision and Microsystems Engineering, Delft University of Technology, Delft, The Netherlands · Department of Mechanical Engineering, Pohang University of Science and Technology, Pohang, Republic of Korea

  27. Generative AI for material design: A mechanics perspective from burgers to matter

    Apr 3, 2026Vahidullah Tac, Ellen KuhlPhysics-Informed Generative ModelingScore-Based Generative Modeling

    Department of Mechanical Engineering, Stanford University, Stanford, California, United States

  28. PolyReal: A Benchmark for Real-World Polymer Science Workflows

    Apr 3, 2026Wanhao Liu, Weida Wang, Jiaqing Xie +12Multimodal Model EvaluationMultimodal Large Language Models

    University of Science and Technology of China · Shanghai Artificial Intelligence Laboratory · Fudan University +5

  29. PolyJarvis: An LLM-Orchestrated Agent for Automated All-Atom Molecular Dynamics of Amorphous Homopolymers

    Apr 2, 2026Alexander Zhao, Achuth Chandrasekhar, Amir Barati FarimaniLLM AgentsMaterials Science

    Department of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA · Department of Mechanical Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA

  30. AQVolt26: High-Temperature r2^2SCAN Halide Dataset for Universal ML Potentials and Solid-State Batteries

    Apr 2, 2026Jiyoon Kim, Chuhong Wang, Aayush R. Singh +6Materials ScienceMachine Learning Interatomic Potentials

    SandboxAQ, Palo Alto, California, United States · Nvidia Corporation, Santa Clara, CA