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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. 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

  2. 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

  3. 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

  4. 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

  5. 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

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. Reinforcement learning for inverse structural design and rapid laser cutting of 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

  12. 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

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

    Apr 2, 2026Alexander Zhao, Achuth Chandrasekhar, Amir Barati FarimaniMaterials Property PredictionMaterials 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

  14. Catalyst-Agent: Autonomous heterogeneous catalyst screening with an LLM Agent

    Mar 1, 2026Achuth Chandrasekhar, Janghoon Ock, Amir Barati FarimaniLLM Agent OrchestrationMaterials Science

    Mechanical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, USA · Department of Chemical and Biomolecular Engineering, University of Nebraska–Lincoln, Lincoln, NE 68588, USA · Biomedical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, USA +3

  15. Inelastic Constitutive Kolmogorov-Arnold Networks: A generalized framework for automated discovery of interpretable inelastic material models

    Feb 19, 2026Chenyi Ji, Kian P. Abdolazizi, Hagen Holthusen +2Materials ScienceNeural Network Interpretability

    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 · Institute of Applied Mechanics, University of Erlangen-Nuremberg Egerlandstrasse 5, 91058 Erlangen, Germany +1

  16. PeroMAS: A Multi-agent System of Perovskite Material Discovery

    Feb 10, 2026Yishu Wang, Wei Liu, Yifan Li +8Multi-Agent LLM SystemsAI Agents for Scientific Discovery

    Southeast University Nanjing, China · Sun Yat-Sen University Zhuhai, China · The Hong Kong University of Science and Technology Hong Kong, China +2

  17. Predicting magnetism with first-principles AI

    Feb 9, 2026Max Geier, Liang FuMaterials Property PredictionMaterials Science

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

  18. Predictive Inorganic Synthesis based on Machine Learning using Small Data sets: a case study of Hydrodynamic Diameter-controlled Cu Nanoparticles

    Dec 18, 2025Brent Motmans, Digvijay Ghogare, Thijs G. I. van Wijk +6Materials Property PredictionMaterials Science

    Hasselt University, Institute for Materials Research (IUMAT), Quantum & Artificial inTelligence design Of Materials (QuATOMs), Martelarenlaan 42, B-3500 Hasselt, Belgium · Hasselt University, Institute for Materials Research (IUMAT), Hybrid Materials Design (HyMaD), Martelarenlaan 42, B-3500 Hasselt, Belgium · imec, IUMAT, Wetenschapspark 1, B-3590 Diepenbeek, Belgium +4

  19. LeMat-Synth: a multi-modal toolbox to curate broad synthesis procedure databases from scientific literature

    Oct 28, 2025Magdalena Lederbauer, Siddharth Betala, Valerie Gentzke +22Document Information ExtractionMaterials Science

    Entalpic · ENSA Lyon UMR-MAP Aria · Independent Researcher +8

  20. Synthesizability Prediction of Crystalline Structures with Structure-Aware Feature Learning and Uncertainty Quantification

    Oct 22, 2025Danial Ebrahimzadeh, Sarah Sharif, Yaser Mike BanadMaterials Property PredictionMaterials Science

    School of Electrical and Computer Engineering, University of Oklahoma, 110 W. Boyd St., Norman, 73019, Oklahoma, USA.

  21. AtomBench: A Benchmarking Framework for Generative Crystal Reconstruction Models in Conventional Superconductors

    Oct 17, 2025Charles Rhys Campbell, Aldo H. Romero, Kamal ChoudharyMaterials ScienceGenerative Modeling

    Department of Physics and Astronomy, West Virginia University, Morgantown, WV 26506, USA · Department of Materials Science and Engineering, Whiting School of Engineering, The Johns Hopkins University, Baltimore, MD 21218, USA · Department of Electrical and Computer Engineering, Whiting School of Engineering, The Johns Hopkins University, Baltimore, MD 21218, USA

  22. Interpretable Nanoporous Materials Design with Symmetry-Aware Networks

    Sep 19, 2025Zhenhao Zhou, Salman Bin Kashif, Jin-Hu Dou +4Interpretable MLMaterials Property Prediction

    Center of Hydrogen Science and School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, China · Innovation Center for Future Materials, Zhangjiang Institute for Advanced Study, Shanghai Jiao Tong University, Shanghai 201203, China · Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, New York 14260, United States +3

  23. GenShin: Guiding Rational Liposome Design by Ranking Liposomal Protein Corona through a Docking-Pose-Free GNN

    Mar 16, 2025Pingfei Zhu, Hongyi Liu, Xueyan Liu +2Graph Neural NetworksMaterials Science

    Key Laboratory of symbolic Computation and Knowledge Engineering of ministry of education, Jilin University, Qianjin Street 2699, Changchun, Jilin Province, 130012, China · State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Xue Yuan Road 38, Beijing 100191, China

  24. Learning Chern Numbers of Topological Insulators with Gauge Equivariant Neural Networks

    Feb 21, 2025Longde Huang, Oleksandr Balabanov, Hampus Linander +3Equivariant Neural NetworksMaterials Science

    Department of Mathematical Sciences, Chalmers University of Technology and University of Gothenburg, SE-412 96 Gothenburg, Sweden. · Department of Physics, Stockholm University, AlbaNova University Center, SE-106 91 Stockholm, Sweden · VERSES AI Research Lab, Los Angeles, USA +1

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

    Date pendingGiovanna 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

  26. A Density-Matrix Framework for Electronic-Structure Analysis of Electrolytes for Lithium Batteries

    Date pendingMingkang Liu, Huize Yu, Lei ShenQuantum ChemistryMaterials Science

    Department of Mechanical Engineering, National University of Singapore, 9 Engineering Drive 1, Singapore 117575, Singapore · National University of Singapore (Chongqing) Research Institute, Chongqing 401120, China · National University of Singapore Guangzhou Research Translation and Innovation Institute, Guangzhou, Guangdong 510700, China