Materials Science

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Period ending 2026-09-21

8 new papers

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Period ending 2026-09-14

3 new papers

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Period ending 2026-09-07

1 new paper

A weekly snapshot of new work published in Materials Science.

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155 papers

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  1. Topology-Stratified Materials Discovery with A Flow-Based Generative Model

    Sep 22, 2026Jingyi Zhou, Oyshee Chowdhury, Noah Oyeniran +1Crystal StructureMolecular Generation

  2. OMatG-flash: An All-Atom Flow Map with Reinforce Adjoint Matching for Scalable Materials Discovery

    Sep 22, 2026Thomas Egg, Harry Winston Sullivan, Ellad B. Tadmor +1Data-Driven Materials Discovery

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

    Sep 17, 2026Joseph Agada, Yishu Wang, Arpan BiswasCrystallographic Plane IndicesCryo-Electron Microscopy

  4. Physics-based prediction, uncertainty quantification and decision-making for IN718 crystallographic texture intensity across LPBF defocus regimes

    Sep 16, 2026Yisheng Lu, John Riris, Jie Song +2Additive ManufacturingPorous Media

  5. Hypothesis-Driven Autonomous Materials Synthesis with Multimodal LLM Agents

    Sep 16, 2026Izumi Takahara, Kazunori Nishio, Akira Aiba +4Data-Driven Materials DiscoveryAutomated Synthesis Techniques

  6. Robust and Efficient AI Frameworks for Scalable Material Design and Property Prediction

    Sep 15, 2026Kishalay DasData-Driven Materials DiscoveryMolecular Property Prediction

  7. Inferring Dislocation Microstructures from X-ray Diffraction via Cross-Modal Contrastive Learning

    Sep 14, 2026Benjamin Udofia, Nicolas Bertin, Markus StrickerCryo-Electron MicroscopyDisplacement Fields

  8. Physics as the label for measuring and correcting materials reasoning in multimodal models

    Sep 14, 2026Hasan Kurban, Rasul Khanbayov, Mustafa KurbanMaterials ScienceVerifier

  9. 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

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

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

  11. Symmetry-aware super-resolution of crystal orientation maps via invariant latent-space learning

    Sep 9, 2026Umang Garg, Warren Zamudio, McLean P. Echlin +3Cryo-Electron MicroscopyCrystal Structure

  12. uFlowCSP: Crystal Structure Prediction using Mean flow generative models

    Sep 9, 2026Sourin Dey, Dipannoy Das Gupta, Lai Wei +2Crystallographic Plane IndicesData-Driven Materials Discovery

  13. FPicker: Topology-Guided Evolution for Filament Tracing in Low-SNR Microscopy

    Sep 8, 2026Tingyin Zhao, Mingtao Huang, Yuan ShenCryo-Electron MicroscopyTopological Data Analysis

  14. Autonomous discovery of new structure-plausibility laws for explainable and rapid crystal diagnosis and screening

    Sep 1, 2026Zhilong Song, Lixue ChengCrystallographic Plane IndicesVast Chemical Space

  15. Text-guided flow matching enables sample-efficient crystal structure generation

    Sep 1, 2026Wentao LiCrystal StructureCrystal

  16. Separating perception from reasoning in vision-language models: a model-free render ceiling for crystal structures

    Sep 1, 2026Can Polat, Mustafa Kurban, Erchin Serpedin +1Perceptual UnderstandingCeiling

  17. Learning Materials Properties from Scarce Labels and Unlabeled Crystals

    Aug 31, 2026Wentao Li, Yizhe Chen, Jiangjie Qiu +3Data-Driven Materials DiscoveryCrystal

  18. The parity gap in crystal tensor prediction

    Aug 19, 2026Can Polat, Mustafa Kurban, Erchin Serpedin +1SymmetryCrystallographic Plane Indices

  19. Symmetry-Breaking De Novo Crystal Generation via Markovian Jump Diffusion

    Aug 13, 2026Van Khoa Nguyen, Alexandros KalousisCrystal StructureCrystallographic Plane Indices

  20. Chemically Meaningful Textualization Enables Explainable Validation of Metal-Organic Frameworks by Large Language Models

    Aug 11, 2026Guobin Zhao, Xiao-Yan LiCrystallographic Plane Indices

  21. Predicting Space Groups of Double Perovskites by LLM with Dynamic Few-Shot Learning

    Aug 11, 2026Jongwon Park, Inhyo Lee, Junhyeong Lee +1Crystallographic Plane IndicesFew-Shot Learning

  22. Multitask Scanning Probe Microscopy

    Aug 10, 2026Aditya Raghavan, Yu Liu, Ian Mercer +2MicroscopyData-Driven Materials Discovery

  23. DynaCrys: Crystal Generation with Dynamic Space-Group Diffusion

    Aug 7, 2026Zhuotao Jin, Xiaoyun Wang, Nicholas Brawand +5Crystal StructureCrystallographic Plane Indices

  24. From Test-Time Scaling to Reusable Memory: Measuring Crystallization in Text-to-SQL

    Aug 7, 2026Jiaqian Wang, Yutao Qi, Wenjin Hou +2Text-To-SqlTest-Time Scaling

  25. ED-CSP: Crystal Structure Prediction from Electron Diffraction

    Aug 6, 2026Germain Poloudenny, Yaël Frégier, Arnaud DemortièreCrystallographic Plane IndicesCryo-Electron Microscopy

  26. Active Learning Guided Design Space Refinement for Scalable Multi-Objective Bayesian Optimization in Materials Discovery

    Aug 5, 2026Alexandros Ntagiantas, Panagiotis Tsilimidos, George Giannakopoulos +2Data-Driven Materials DiscoveryBayesian Optimization

  27. ED-DiT: Physics-Guided Diffusion Pretraining for Transferable Molecular Representations from Electron Density

    Aug 4, 2026Liang Shuang, Haocheng Wang, Jiayi Song +2Self-SupervisedCryo-Electron Microscopy

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

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

  29. Physics-Aligned Self-Supervised Learning for Scientific Imaging

    Jul 30, 2026Bashir Kazimi, Stefan SandfeldSynthetic Data AugmentationSelf-Supervised

  30. Representations from Pretrained Machine-Learning Interatomic Potentials as Coarse Coordinates for Material Generation and Evaluation

    Jul 30, 2026Paul Hagemann, Katharina Ueltzen, Simon Müller +2Crystal StructureInteratomic Potentials

  31. Physics-Guided Generative AI for Property-Targeted 3D Porous Media Design

    Jul 27, 2026Peng WangGenerative Inverse DesignPorous Media

  32. Cost-Aware Recovery-Pathway Identification and Bayesian Optimization for Autonomous Materials Discovery

    Jul 26, 2026Debajyoti Ray, Niranjan SrinivasBayesian OptimizationCost-Aware

  33. An Ontology for Machine Learning Interatomic Potentials

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

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

    Jul 25, 2026Siyu Liu, Bo Hu, Beilin Ye +3Agent MemoryMaterials Science

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

    Jul 24, 2026Shiyi Liu, Jiaqing Chen, Nicholas Hadler +6Graph Neural NetworksVast Chemical Space

  36. 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

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

    Jul 22, 2026Markus J. BuehlerMaterials ScienceHidden States

  38. MOF-Sleuth: Tool-Grounded Reward Alignment for Explainable Fine-Grained MOF CIF Auditing

    Jul 22, 2026Yu Liu, Zhiwei Yang, Diandian Guo +7Vast Chemical SpaceMllm-Based

  39. ATLAS: A Foundation Neural Sampler for Amorphous Materials

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

  40. Mapping Order in Semicrystalline Polymers using Machine Learning of Nanobeam Electron Diffraction

    Jul 18, 2026Nicholas Marchese, Arthur R. C. McCray, Yael Tsarfati +4Cryo-Electron MicroscopyTransmission Electron Microscopy

  41. Dual-Level Atomic and Coordination Geometry Learning for Crystal Property Prediction Using Graph Neural Networks

    Jul 17, 2026Sanjay ChakrabortyGraph Neural NetworksCrystal

  42. One-Shot Generative Design for Disordered Metamaterials via Self-Organizing Neural Cellular Automata

    Jul 16, 2026Yujie Xiang, Liwei WangMetamaterialsData-Driven Materials Discovery

  43. Reflecting Process Expertise in Procedural Material Generation

    Jul 14, 2026Kunal Gupta, Gaurav Joshi, Yen-Ru Chen +3Motion GenerationData-Driven Materials Discovery

  44. DeepCormack: Fermi surface tomography using model-based data-driven algorithms

    Jul 14, 2026Georg F. B. Lovric, Bryn Drury, Carola-Bibiane Schönlieb +2TomographyHigh-Fidelity Surface Reconstruction

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

    Jul 13, 2026Hongxiao Li, Wanling GaoData-Driven Materials DiscoveryMle-Bench Lite

  46. The evolution of AI from image interpretation toward scientific inference in nanoparticle electron microscopy

    Jul 11, 2026Evropi Toulkeridou, Jiafei Li, Leonardo Lari +1Transmission Electron MicroscopyMicroscopy

  47. An Autonomous Scientific Knowledge Generation Framework for AI-Driven Scientific Discovery

    Jul 9, 2026Dibakar DattaScientific DiscoveryData-Driven Materials Discovery

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

    Jul 9, 2026Le Yang, Anoop K. Chandran, Jona Östreicher +8Materials ScienceCrystal Structure

  49. Unpaired Joint Distribution Modeling via Multi-Scale Image Representations

    Jul 9, 2026Yihang Zou, Hui Zhang, Zuowei Shen +1MultiscaleMulti-Modal Representation Learning

  50. Reaction-network reasoning with frontier models for experimentally confirmed catalyst-selectivity hypotheses

    Jul 9, 2026Sutanay Choudhury, Anwesha Banerjee, Udishnu Sanyal +7Heterogeneous CatalysisData-Driven Materials Discovery

  51. Bayesian Optimization of Genetic Algorithm Hyperparameters in a Multi-Fidelity Framework for Efficient Lattice Material Design

    Jul 8, 2026Sergei Zorkaltsev, Maciej Haranczyk, Christina SchenkBayesian OptimizationHyperparameter Optimization

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

    Jul 8, 2026Jiabei Chen, Liping Zhang, Jiang-Bin Wu +6Materials ScienceWeak Supervision

  53. Progressive Crystallization: Turning Agent Exploration into Deterministic, Lower-Cost Workflows in Production

    Jul 8, 2026Arun MalikAgentic WorkflowsWorkflow Automation and Optimization

  54. Graph-Native Reinforcement Learning Enables Traceable Scientific Hypothesis Generation through Conceptual Recombination

    Jul 1, 2026Subhadeep Pal, Shashwat Sourav, Tirthankar Ghosal +1Hypothesis GenerationData-Driven Materials Discovery

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

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

  56. CryoACE: An Atom-centric Framework for Accurate and Automated Model Building in Cryo-EM

    Jun 30, 2026Minzhang Li, Mingrui Li, Weichen Qin +5Cryo-Electron MicroscopyConformational Ensembles

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

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

  58. Towards Physical Intuitions for Alignment Dynamics: A Case Study With Randomness Crystallization

    Jun 29, 2026Kunal Samanta, Ari Holtzman, Peter WestLarge Language Model AlignmentCrystal

  59. The CRISTAL Method: Neurosymbolic analysis from AI-synthesized world models

    Jun 29, 2026Rafael Kaufmann, Felix Neubürger, Michael Walters +2Neuro-Symbolic FrameworkFinancial Strategy Research

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

    Jun 29, 2026Chenmu Zhang, Boris I. YakobsonCrystalMle-Bench Lite