Crystal Structure Prediction

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Period ending 2026-09-14

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A weekly snapshot of new work published in Crystal Structure Prediction.

Period ending 2026-09-07

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A weekly snapshot of new work published in Crystal Structure Prediction.

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

    Sep 16, 2026Izumi Takahara, Kazunori Nishio, Akira Aiba +4Materials Discovery

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

    Sep 14, 2026Sankalp Pandey, Xuan-Bac Nguyen, Hoang-Quan Nguyen +4Materials SciencePhysics-Informed Deep Learning

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

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

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

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

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

    Sep 9, 2026Umang Garg, Warren Zamudio, McLean P. Echlin +3Cryo-Electron MicroscopyReal-World Image Super-Resolution

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

    Sep 9, 2026Sourin Dey, Dipannoy Das Gupta, Lai Wei +2Crystal Structure PredictionMaterials Discovery

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

    Sep 8, 2026Tingyin Zhao, Mingtao Huang, Yuan ShenCryo-Electron MicroscopyMicroscopy

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

    Sep 1, 2026Zhilong Song, Lixue ChengCrystal Structure PredictionScreening

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

    Sep 1, 2026Wentao LiCrystal Structure PredictionCrystal

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

    Sep 1, 2026Can Polat, Mustafa Kurban, Erchin Serpedin +1PerceptionCeiling

  11. Learning Materials Properties from Scarce Labels and Unlabeled Crystals

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

  12. The parity gap in crystal tensor prediction

    Aug 19, 2026Can Polat, Mustafa Kurban, Erchin Serpedin +1SymmetryCrystal Structure Prediction

  13. Large Discovery Models: Empirically-grounded Model-Based Open-Ended Search

    Aug 16, 2026Zhongwei Yu, Yan Song, Xue Yan +9Hypothesis GenerationAgentic Discovery

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

    Aug 13, 2026Van Khoa Nguyen, Alexandros KalousisCrystal Structure PredictionCrystal

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

    Aug 11, 2026Guobin Zhao, Xiao-Yan LiCrystal Structure Prediction

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

    Aug 11, 2026Jongwon Park, Inhyo Lee, Junhyeong Lee +1Crystal Structure PredictionPerovskite

  17. Multitask Scanning Probe Microscopy

    Aug 10, 2026Aditya Raghavan, Yu Liu, Ian Mercer +2MicroscopyMaterials Discovery

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

    Aug 7, 2026Zhuotao Jin, Xiaoyun Wang, Nicholas Brawand +5Crystal Structure PredictionCrystal

  19. 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

  20. CrystalGRPO: Target-Aligned and Coverage-Preserving Reinforcement Learning for Flow-Based Crystal Structure Prediction

    Aug 6, 2026Kaixiang Su, Hongfei Xue, Qiang ZhuCrystal Structure PredictionCrystal

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

    Aug 6, 2026Germain Poloudenny, Yaël Frégier, Arnaud DemortièreCrystal Structure PredictionCryo-Electron Microscopy

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

    Aug 5, 2026Alexandros Ntagiantas, Panagiotis Tsilimidos, George Giannakopoulos +2Bayesian OptimizationMaterials Discovery

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

    Aug 4, 2026Liang Shuang, Haocheng Wang, Jiayi Song +2Density Functional TheoryModel Pretraining

  24. NanoMorph-3D: An End-to-End Physics-Driven Unrolling Framework for Nanomaterial Reconstruction

    Aug 4, 2026Beiyuan Zhang, Hesong Li, Ziqi Wu +2Porous MediaComputed Tomography

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

    Jul 31, 2026Panagiotis Krokidas, Christoforos Rekatsinas, Vassilis Sioros +3Bayesian OptimizationComputational Cost

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

    Jul 30, 2026Bashir Kazimi, Stefan SandfeldData AugmentationSelf-Supervised Learning

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

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

  28. APO: Unsupervised Atomic Policy Optimization for 3D Structure Prediction of Atomic Systems

    Jul 30, 2026Shentong Mo, Yatao BianCrystal Structure PredictionFeature Alignment

  29. MatCreatioNN: Machine learning-guided computational discovery of photocatalysts for environmental applications

    Jul 29, 2026Satya KokondaHeterogeneous CatalysisAdsorption Energies

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

    Jul 27, 2026Peng WangGenerative Inverse DesignPorous Media

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

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

  32. An Ontology for Machine Learning Interatomic Potentials

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

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

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

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

    Jul 24, 2026Shiyi Liu, Jiaqing Chen, Nicholas Hadler +6Graph Neural NetworksLatentflow

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

    Jul 22, 2026Xianyuan Liu, Charles Anjah, Benjamin E. Jolly +9Materials DiscoveryMultimodal Artificial Intelligence

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

    Jul 22, 2026Markus J. BuehlerMaterials ScienceMechanistic Interpretability

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

    Jul 22, 2026Yu Liu, Zhiwei Yang, Diandian Guo +7Vast Chemical SpaceCrystal Structure Prediction

  38. ATLAS: A Foundation Neural Sampler for Amorphous Materials

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

  39. Chemical filters for ultra-high-throughput materials screening and generation

    Jul 20, 2026Kinga O. Mastej, Panyalak Detrattanawichai, Hyunsoo Park +3Materials DiscoveryVast Chemical Space

  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 MicroscopyPolymer

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

    Jul 17, 2026Sanjay ChakrabortyCrystal Structure PredictionMolecular Property Prediction

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

    Jul 16, 2026Yujie Xiang, Liwei WangMetamaterialsMaterials Discovery

  43. Reflecting Process Expertise in Procedural Material Generation

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

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

    Jul 14, 2026Georg F. B. Lovric, Bryn Drury, Carola-Bibiane Schönlieb +2Cryo-Electron MicroscopyComputed Tomography

  45. SinAE: A Single-Architecture Flow-Matching Autoencoder for Cross-Domain Atomic Systems

    Jul 14, 2026Yuxuan Ren, Fan Yang, Jianhua Yao +1Molecular GenerationAutoencoder

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

    Jul 13, 2026Hongxiao Li, Wanling GaoMaterials DiscoveryMle-Bench Lite

  47. Large language model agents accelerate inverse design of metal-organic frameworks for gas separation

    Jul 12, 2026Zhaolin Hu, Hehe Fan, Wangyihan Guo +4Molecular DesignGenerative Inverse Design

  48. Machine Learning-based Correlation of Charpy Impact Properties Between Sub-sized and Standard-sized Specimens for Nuclear Structural Materials

    Jul 11, 2026Yugandhar Kasala Sreenivasulu, Isshu Lee, John W. Merickel +5Materials ScienceNuclear Engineering

  49. 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

  50. Model Agnostic Graph Prompt Learning for Crystal Property Prediction

    Jul 9, 2026Shrimon Mukherjee, Kishalay Das, Partha Basuchowdhuri +2Crystal Structure PredictionMolecular Property Prediction

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

    Jul 9, 2026Dibakar DattaScientific DiscoveryMaterials Discovery

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

    Jul 9, 2026Le Yang, Anoop K. Chandran, Jona Östreicher +8Crystal Structure PredictionCryo-Electron Microscopy

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

    Jul 9, 2026Yihang Zou, Hui Zhang, Zuowei Shen +1MultiscaleRepresentation Learning

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

    Jul 9, 2026Sutanay Choudhury, Anwesha Banerjee, Udishnu Sanyal +7Heterogeneous CatalysisMaterials Discovery

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

    Jul 8, 2026Sergei Zorkaltsev, Maciej Haranczyk, Christina SchenkMulti-FidelityBayesian Optimization

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

    Jul 8, 2026Jiabei Chen, Liping Zhang, Jiang-Bin Wu +6State-Of-The-Art Unsupervised Class-Aware Image Segmentation MethodsMaterials Science

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

    Jul 8, 2026Arun MalikAgentic WorkflowsWorkflow Automation and Optimization

  58. Aperture-aware Dispersion 5-D Light-field Imaging Spectrometer

    Jul 6, 2026Chenglong Huang, Tao Lv, Jianing Yang +3Crystal

  59. Design-CP: Context Parallelism for Design of Protein Nanoparticles

    Jul 3, 2026Lorenzo Tarricone, Helen E. Eisenach, Aiko Muraishi +1Protein DesignMulti-Gpu Systems

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

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