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7 papers in the last four weeks, against 1 the four weeks before. 0.1% of all new papers.

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  1. EP-Flow: Disordered Crystal Structure Prediction without Site-Level Annotations

    Oct 1, 2026Qiuliang Liu, Liming Wu, Qi Li +5Crystal Structure PredictionCrystal

    Institute of Physics, Chinese Academy of Sciences, Beijing, China · University of Chinese Academy of Sciences, Beijing, China · Gaoling School of Artificial Intelligence, Renmin University of China

  2. AbsorbEvo: An Agentic Framework for Autonomous Inverse Design of Microwave Absorbers

    Oct 1, 2026Zhicheng Feng, Yubo Zhao, Xuefeng YaoGenerative Inverse DesignAutomated Heuristic Design

    Department of Engineering Mechanics, Applied Mechanics Lab, Tsinghua University, Beijing 100084, P. R. China

  3. CompMat-Bench: Benchmarking AI Agents for Computational Materials Science

    Sep 30, 2026Chenmu Zhang, Levi Felix, Jun-Jie Zhang +6Materials ScienceArtificial Intelligence Agents

    Department of Materials Science and NanoEngineering Rice University, Houston, TX 77005, USA

  4. MatToolBench: Benchmarking Multimodal Agents in Real-World Materials Science Workflows

    Sep 29, 2026Mei Wu, Rui Xie, Runyu Zhang +6Materials ScienceMultimodal Agents

    X-LANCE Lab, School of Computer Science, Shanghai Jiao Tong University, Shanghai, China · Suzhou Laboratory, Suzhou, China · State Key Laboratory for General Artificial Intelligence, BIGAI, Beijing, China +3

  5. CrystalMO-TuRBO: Multi-Objective Trust-Region Bayesian Optimization for High-precision Joint Crystal Structure Refinement

    Sep 17, 2026Joseph Agada, Yishu Wang, Arpan BiswasPowder X-Ray DiffractionCrystal Structure

    University of Tennessee - Oak Ridge Innovation Institute University of Tennessee Knoxville, TN 37996 · Department of Materials Science and Engineering University of Tennessee Knoxville, TN 37996

  6. Mined from Scientific Literature: Process Schemas for Atomic Layer Deposition and Etching in Materials Science

    Sep 14, 2026Sameer Sadruddin, Eleni Poupaki, Alex Watkins +5Materials ScienceLithography

    TIB Leibniz Information Centre for Science and Technology, Hannover 30167, Germany · Department of Applied Physics and Science Education, Eindhoven University of Technology, Eindhoven 5600 MB, The Netherlands · Department of Chemistry, University of Warwick, Coventry CV4 7AL, United Kingdom +1

  7. QuPAINT: Physics-Aware Multimodal Reasoning for Quantum Material Characterization

    Sep 14, 2026Sankalp Pandey, Xuan-Bac Nguyen, Hoang-Quan Nguyen +4Materials ScienceMicroscopy

    Quantum AI Lab in the Department of Electrical Engineering & Computer Science, University of Arkansas, Fayetteville, AR 72701, USA · University of Utah, Salt Lake City, UT, USA · Department of Physics, University of Arkansas, Fayetteville, AR 72701, USA

  8. A Comprehensive Review of Large Language Models for Nanophotonics: From Surrogate Modeling to Autonomous Design

    Aug 18, 2026Huanshu Zhang, Kegeng Tang, Lei Kang +3NanophotonicLarge Language Model Workflows

    The Pennsylvania State University, Department of Electrical Engineering, University Park, PA 16802, USA · University of Tennessee at Chattanooga, Department of Computer Science and Engineering, Chattanooga, TN 37403, USA

  9. Frugal Bayesian Optimization: Scalable Surrogates for Data- and Resource-Limited Discovery

    Jul 31, 2026Panagiotis Krokidas, Christoforos Rekatsinas, Vassilis Sioros +3Bayesian OptimizationSurrogate Models

    Institute of Informatics and Telecommunications, National Centre for Scientific Research "Demokritos", Agia Paraskevi, Greece. · Department of Mechanical Engineering and Aeronautics, University of Patras, Patras Greece. · Department of Informatics and Telecommunications, National and Kapodistrian University of Athens, Athens, Greece. +4

  10. An Ontology for Machine Learning Interatomic Potentials

    Jul 25, 2026Daniel Hernández, Jong Hyun Jung, Yuji Ikeda +11Interatomic PotentialsDensity Functional Theory

    Institute for Artificial Intelligence, University of Stuttgart, Germany · Institute for Materials Science, University of Stuttgart, Germany · Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr-Universität Bochum, Germany and Department for Computational Materials Design, Max-Planck-Institut for Sustainable Materials, Germany

  11. Harnessing agent memory to build lifelong AI partners for materials scientists

    Jul 25, 2026Siyu Liu, Bo Hu, Beilin Ye +3Materials ScienceScientific Discovery

    Center for Structural Materials, Department of Mechanical Engineering, The University of Hong Kong, Hong Kong, China · International Digital Economy Academy (IDEA), Shenzhen, China · Materials Innovation Institute for Life Sciences and Energy (MILES), HKU-SIRI, Shenzhen, China

  12. LatentFlow: Visual Analytics for Latent Space Analysis in Molecular Graph Neural Networks

    Jul 24, 2026Shiyi Liu, Jiaqing Chen, Nicholas Hadler +6Chemical StructuresVisual Analytics

    Arizona State University · University of California, Berkeley · ICSI, LBNL, and University of California, Berkeley +2

  13. Generative and multimodal AI for materials prediction and design: Progress, challenges, and perspectives

    Jul 22, 2026Xianyuan Liu, Charles Anjah, Benjamin E. Jolly +9Data-Driven Materials DiscoveryMaterials Science

    School of Computer Science, University of Sheffield, Sheffield, UK · Centre for Machine Intelligence, University of Sheffield, Sheffield, UK · School of Chemical, Materials and Biological Engineering, University of Sheffield, Sheffield, UK +3

  14. Reading and Steering Representations of Materials-Science Mechanisms in an Open-Weight Language Model

    Jul 22, 2026Markus J. BuehlerMaterials ScienceHidden States

    Department of Civil and Environmental Engineering · Department of Mechanical Engineering · Schwarzman College of Computing +1

  15. ATLAS: A Foundation Neural Sampler for Amorphous Materials

    Jul 21, 2026Mouyang Cheng, Denis Blessing, Botao Yu +4Molecular DynamicsMaterials Science

    Microsoft Research New England, Cambridge, MA 02142, USA · Center for Computational Science and Engineering, MIT, Cambridge, MA 02139, USA · Department of Materials Science and Engineering, MIT, Cambridge, MA 02139, USA +4

  16. AutoMatBench: An Automatic Optimization Toolkit for the Acceleration of Material Properties Prediction Benchmarking

    Jul 13, 2026Hongxiao Li, Wanling GaoData-Driven Materials DiscoveryMaterials Science

    Institute of Computing Technology, Chinese Academy of Sciences, Beijing, China · University of Chinese Academy of Sciences, Beijing, China

  17. MatBind: A Shared Embedding Space for Multimodal Materials Characterization

    Jul 9, 2026Le Yang, Anoop K. Chandran, Jona Östreicher +8Materials SciencePowder X-Ray Diffraction

    Institute for Advanced Simulations · Institute for Advanced Simulations (IAS-9), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany · Jülich Supercomputing Centre, Forschungszentrum Jülich +15

  18. TACoS: Weakly Supervised Learning of Two-Dimensional Materials from Scribble Annotations to Precise Segmentation

    Jul 8, 2026Jiabei Chen, Liping Zhang, Jiang-Bin Wu +6Pixel-Level AnnotationMaterials Science

    AnnLab, Institute of Semiconductors, Chinese Academy of Sciences, Beijing, 100083, China · Center of Materials Science and Optoelectronics Engineering & School of Integrated Circuits, University of Chinese Academy of Sciences, Beijing, 100049, China · State Key Laboratory of Semiconductor Physics and Chip Technologies, Institute of Semiconductors, Chinese Academy of Sciences, Beijing, 100083, China

  19. MatPhaseBench: A Semantics-Guided Benchmark for Materials Phase Diagrams Understanding

    Jul 3, 2026Hanwen Wang, Sihan Liang, Zhiwei Liu +4Materials ScienceDiagnostic Benchmark

    Computer Network Information Center, Chinese Academy of Sciences University of Chinese Academy of Sciences Beijing, China · University of Manchester Manchester, UK · Institute of Metal Research, Chinese Academy of Sciences Shenyang, China +1

  20. From Materials Database to Materials Bank: Assetizing Data for AI Driven Materials Innovation

    Jun 30, 2026Chenyao Ma, Di Zhang, Weibo Gong +9Data-Driven Materials DiscoveryMaterials Science

    Suzhou MatSource Technology Co., Ltd., Suzhou 215000, Jiangsu, China. · Advanced Institute for Materials Research (WPI-AIMR), Tohoku University, Sendai 980-8577, Japan · Frontier Research Institute for Interdisciplinary Sciences (FRIS), Tohoku University, Sendai, 980-8577, Japan +2

  21. Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark

    Jun 29, 2026Matthias Blaschke, Daniel Kienzle, Zsuzsanna Koczor-Benda +3Molecular OptimizationDrug Discovery

    University of Augsburg · CAAPS† · Germany +2

  22. Optimizing Expert-Designed Crystal Graph Networks for Band-Gap Prediction with an Autonomous LLM Research Loop

    Jun 29, 2026Chenmu Zhang, Boris I. YakobsonMaterials ScienceCrystal

    Department of Materials Science and NanoEngineering Rice University Houston, TX 77005, USA

  23. Unlocking the Visual Record of Materials Science: A Large-Scale Multimodal Dataset from Scientific Literature

    Jun 29, 2026Subham Ghosh, Shubham Tiwari, Mohammad Ibrahim +1Materials ScienceImage-Text Pairs

    Mehta Family School of Data Science and Artificial Intelligence Indian Institute of Technology Roorkee, Uttarakhand, India-247667 · Department of Metallurgical and Materials Engineering Indian Institute of Technology Roorkee, Uttarakhand, India-247667

  24. SFBench: The SciFy Scientific Feasibility Benchmark

    Jun 28, 2026Cash Costello, James Mayfield, Elsbeth Turcan +7Scientific DiscoveryBenchmark Datasets

    Johns Hopkins Applied Physics Laboratory

  25. Speeding up the annotation process in semantic segmentation industrial applications

    Jun 18, 2026Marta Fernandez-Moreno, Margarita Guerrero, Rosalia Rementeria +2Semantic SegmentationHuman Annotations

    Department of Computer Science and Artificial Intelligence, Andalusian Research Institute in Data Science and Computational Intelligence, DaSCI, University of Granada, 18071, Granada, Spain · Ingénica STS, Av. Pablo Iglesias 38, Bj, 33205, Gijón, Spain · ArcelorMittal Global R&D, SLab—Steel Labs, Calle Marineros 4, 33490, Avilés, Spain +1

  26. Equivariant Graph Neural Networks Improve Optical Spectra Prediction for Materials Screening

    Jun 17, 2026Kasper Helverskov Petersen, François R J Cornet, Martin Ovesen +3Graph Neural NetworksLaser-Induced Breakdown Spectroscopy

    Department of Applied Mathematics and Computer Science, Technical University of Denmark, Kongens Lyngby, Denmark · Department of Physics, Technical University of Denmark, Kongens Lyngby, Denmark

  27. A Multi-Level Architecture for Reusable Materials Ontologies -- The OntoCrafter Ceramics Ontology (OCO) as Reference Implementation

    Jun 12, 2026Thomas Pannek, Wolfgang GrondMaterials ScienceOntology

    Numberland — Dr. Wolfgang Grond, Lohfeld 20, 95326, Kulmbach, Germany

  28. Context-Aware Deep Learning for Defect Classification in Atomic-Resolution STEM

    Jun 8, 2026Jiadong Dan, Cheng Zhang, Leyi Loh +5Electron MicroscopyDefect Detection

    Department of Biological Sciences, National University of Singapore, Singapore · Centre for BioImaging Sciences (CBIS), National University of Singapore, Singapore · Department of Materials Science and Engineering, City University of Hong Kong, China +5

  29. A physical adaptive material motor unit neural network: a hygromorph composite material machine

    Jun 5, 2026Charles de Kergariou, David Correa, Adam W. Perriman +2Soft Pneumatic ActuatorsMaterials Science

    Bristol Composites Institute, School of Civil, Aerospace and Mechanical Engineering, University of Bristol, University Walk, Bristol BS8 1TR, United Kingdom · School of Architecture, University of Waterloo, 7 Melville Street South, Cambridge, Ontario, N1S 2H4, Canada · Research School of Chemistry and John Curtin School of Medical Research, Australian National University, Canberra ACT2601, Australia +2

  30. MatMind: A Structure-Activity Knowledge-Driven Generative Foundation Model for Materials Science

    Jun 5, 2026Zhan'ao Yao, Boxuan Zhang, Jingyuan Shu +10Materials ScienceMolecular Generation

    State Key Laboratory of High Performance Ceramics, Shanghai Institute of Ceramics, Chinese Academy of Sciences, 1295 Dingxi Road, Shanghai, 200050, China. · Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing, 100049, China. · State Key Laboratory of Multimodal Artificial Intelligence Systems, Institute of Automation, Chinese Academy of Sciences, 95 Zhongguancun East Road, Beijing, 100190, China. +5

  31. Self-Revising Discovery Systems for Science: A Categorical Framework for Agentic Artificial Intelligence

    May 31, 2026Fiona Y. Wang, Markus J. BuehlerAgentic DiscoveryScientific Discovery

    Laboratory for Atomistic and Molecular Mechanics Department of Biological Engineering Massachusetts Institute of Technology Cambridge, MA 02139, USA · Laboratory for Atomistic and Molecular Mechanics Department of Civil and Environmental Engineering Department of Mechanical Engineering Center for Computational Science and Engineering Schwarzman College of Computing Massachusetts Institute of Technology Cambridge, MA 02139, USA

  32. Property Prediction of Stacked Bilayer Materials: A Multimodal Learning Approach

    May 31, 2026An Vuong, Minh-Hao Van, Chen Zhao +1Materials Science

    University of Arkansas · Baylor University

  33. Benchmark Dataset for Catalysis on 2D MXenes

    May 30, 2026Pavlo Melnyk, Anmar Karmush, Mårten Wadenbäck +4Heterogeneous CatalysisFirst-Principles Calculation

    Computer Vision and Learning Systems, Department of Electrical Engineering (ISY) & AI4X, Linköping University (LiU), 58183 Linköping, Sweden. · Materials Design Division, Department of Physics, Chemistry and Biology (IFM), and Wallenberg Initiative Materials Science for Sustainability (WISE); Linköping University (LiU), 58183 Linköping, Sweden. · Wallenberg Initiative Materials Science for Sustainability (WISE); Linköping University (LiU), 58183 Linköping, Sweden.

  34. OmniMatBench: A Human-Calibrated Multimodal Reasoning Benchmark Across 19 Materials Science Subfields

    May 28, 2026Wanhao Liu, Jiaqing Xie, Qian Tan +10Materials ScienceMaterials

    University of Science and Technology of China · Shanghai Artificial Intelligence Laboratory · Fudan University +4

  35. AutoDFT: A Closed-Loop Multi-Agent Framework for Autonomous DFT Calculations

    May 25, 2026Penghui Yang, Zhonghan Zhang, Yue Li +6Density Functional TheoryFirst-Principles Calculation

    Nanyang Technological University, Singapore · Singapore Management University

  36. Agentic Design of Compositional Descriptors via Autoresearch for Materials Science Applications

    May 14, 2026Matteo Cobelli, Stefano SanvitoData-Driven Materials DiscoveryMaterials Science

    School of Physics and CRANN Institute, Trinity College, Dublin 2, Dublin, Ireland.

  37. KadiAssistant: A conversational AI Agent for information retrieval in Kadi4Mat

    May 13, 2026Adrian Cierpka, Mohammad Shafiqul Islam, Johannes Steinhülb +3Scholar Information DatabaseLarge Databases

    Karlsruhe Institute of Technology

  38. SLayerGen: a Crystal Generative Model for all Space and Layer Groups

    May 7, 2026Rees Chang, Andrew Novick, Ryan P Adams +1Crystal StructureCrystal

    Department of Materials Science & Engineering, University of Illinois at Urbana-Champaign · Department of Computer Science, Princeton University · Materials Research Laboratory, University of Illinois at Urbana-Champaign

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

    May 5, 2026Achuth Chandrasekhar, Omid Barati Farimani, Radheesh Sharma Meda +1Materials ScienceScientific Workflows

    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

  40. From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry

    May 4, 2026Aritra Roy, Kevin Shen, Andrew MacBride +350Scientific WorkflowsLarge Language Model Workflows

  41. AMGenC: Generating Charge Balanced Amorphous Materials

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

    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

  42. QERNEL: a Scalable Large Electron Model

    Apr 28, 2026Khachatur Nazaryan, Liang FuMaterials Science

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

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

    Apr 26, 2026William RatcliffLaser-Induced Breakdown SpectroscopyQuantum Annealing

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

  44. 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 +1Interatomic PotentialsPowder X-Ray Diffraction

    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

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

    Apr 22, 2026Hossain Hridoy, Tahiya Chowdhury, Md Shafayat HossainData-Driven Materials DiscoveryMaterials Science

    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

  46. On Accelerating Grounded Code Development for Research

    Apr 21, 2026Santosh GanjiCoding AgentsScholar Information Database

  47. Quality-Controlled Active Learning via Gaussian Processes for Robust Structure-Property Learning in Autonomous Microscopy

    Mar 31, 2026Jawad Chowdhury, Ganesh Narasimha, Jan-Chi Yang +4Active LearningPhysics-Informed Learning

    Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USA. · Department of Physics, National Cheng Kung University, Tainan, 70101, Taiwan.

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

    Mar 1, 2026Achuth Chandrasekhar, Janghoon Ock, Amir Barati FarimaniHeterogeneous CatalysisMaterials 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