Crystal Structure Generation

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8 papers in the last four weeks, against 2 the four weeks before. 0.1% of all new papers.

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  1. OxiGen: Oxidation-State-Aware Crystal Generation

    Oct 6, 2026Dylan John, Kim E. Jelfs, Alex M. Ganose +1Constrained Generative ModelingCrystal Structure Generation

    Department of Chemistry, Imperial College London · Department of Electrical and Electronic Engineering, Imperial College London

  2. AnchorPose for Geometry-Aware MOF Assembly through Meso-Grained Pose Generation

    Oct 5, 2026Zhonglong Peng, Rui Jiao, Chang Chen +3Crystal Structure Generation

    Institute of Physics, Chinese Academy of Sciences · University of the Chinese Academy of Sciences · Tsinghua University

  3. Riemannian Flow Models with Reinforcement Learning for Molecular Crystal Structure Prediction

    Sep 30, 2026Thomas Egg, Harry Winston Sullivan, Maya M. Martirossyan +8Crystal Structure PredictionCrystal Structure Generation

    Center for Soft Matter Research, Department of Physics, New York University, New York 10003, USA · Simons Center for Computational Physical Chemistry, Department of Chemistry, New York University, New York 10003, USA · Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN 55455, USA +7

  4. Where Should Physics Enter a Molecular Crystal Generator?

    Sep 28, 2026Haocheng Tang, Junmei Wang, Wengong JinPhysics-Informed Generative ModelingCrystal Structure Generation

    Khoury College of Computer Science Northeastern University Boston, MA 02115, USA · School of Pharmacy University of Pittsburgh Pittsburgh, PA 15213, USA

  5. Let CSP Be Your ANCHOR: Adaptive Crystal Search over Frozen Structure Priors

    Sep 27, 2026Emma Lei Hovmand, Jonas Elsborg, Melih Kandemir +1Novelty SearchCrystal Structure Prediction

    Department of Energy Conversion and Storage, Technical University of Denmark · Department of Mathematics and Computer Science, University of Southern Denmark

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

    Sep 22, 2026Jingyi Zhou, Oyshee Chowdhury, Noah Oyeniran +1Materials ScienceGenerative Modeling

    Department of Aerospace Engineering and Mechanics, University of Alabama, Tuscaloosa, 35487, Alabama, United States. · Alabama Materials Institute, The University of Alabama, Tuscaloosa, 35487, Alabama, United States.

  7. Deep Generative Crystal Structure Prediction: A Benchmark Study and a Controlled Test of Prototype Dependence

    Sep 22, 2026Lai Wei, Rongzhi Dong, Ying Feng +2Crystal Structure PredictionGenerative Modeling

    Department of Computer Science and Engineering University of South Carolina Columbia, SC 29201 · Department of Computer Science and Cybersecurity, University of North Georgia, Dahlonega, GA 30597

  8. 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 +1Flow MatchingCrystal Structure Prediction

    New York University · University of Minnesota

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

    Sep 15, 2026Kishalay DasGraph SSLMaterials Property Prediction

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

    Sep 9, 2026Sourin Dey, Dipannoy Das Gupta, Lai Wei +2Crystal Structure PredictionOne-Step Generative Modeling

    Department of Computer Science and Engineering University of South Carolina Columbia, SC 29201 · Department of Computer Science and Cybersecurity University of North Georgia Columbia, SC 29201

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

    Sep 1, 2026Wentao LiConditional Flow MatchingCrystal Structure Prediction

    1Tsinghua University

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

    Aug 13, 2026Van Khoa Nguyen, Alexandros KalousisSymmetry BreakingMaterials Science

    HES-SO Geneva · University of Geneva

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

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

    NVIDIA · Center for Computational Science and Engineering, Massachusetts Institute of Technology · Department of Materials Science and Engineering, Massachusetts Institute of Technology +4

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

    Aug 6, 2026Germain Poloudenny, Yaël Frégier, Arnaud DemortièreCrystal Structure PredictionCrystal Structure Generation

    Laboratoire de Mathématiques de Lens (LML), UR 2462, Université d’Artois, Lens, France · Laboratoire de Réactivité et de Chimie des Solides (LRCS), CNRS UMR 7314, UPJV, Amiens, France · Réseau sur le Stockage Electrochimique de l’Energie (RS2E), CNRS FR 3459, Amiens, France +1

  15. 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 Generation

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

    Jul 20, 2026Kinga O. Mastej, Panyalak Detrattanawichai, Hyunsoo Park +3Constrained Generative ModelingMaterials Science

    Department of Materials, Imperial College London, London SW7 2AZ, United Kingdom

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

    Jul 14, 2026Yuxuan Ren, Fan Yang, Jianhua Yao +1Autoencoders3D Molecular Generation

    Department of Computer Science National University of Singapore · Tencent AI for Life Science Lab

  18. Surrogate-Gated Generation and Foundation-Model Embeddings for Bayesian Materials Design

    Jun 26, 2026Sk Md Ahnaf Akif Alvi, Jan Janssen, Danny Perez +2Surrogate-Assisted OptimizationBayesian Optimization

    Department of Materials Science and Engineering, Texas A&M University, College Station, TX 77843, USA · Theoretical Division T-1, Los Alamos National Laboratory, Los Alamos, NM 87544, USA · Max-Planck-Institute for Sustainable Materials, Düsseldorf, Germany 40237 +3

  19. Substitution-Based Analysis of Structural Novelty for Generative Models of Materials

    Jun 22, 2026Masahiro Negishi, Aron WalshMemorization in Generative ModelsCrystal Structure Generation

    Department of Materials, Imperial College London, Exhibition Road, South Kensington, SW7 2AZ, London, United Kingdom.

  20. Discovering Crystal Structure Prediction Algorithms with an AI Co-Scientist

    Jun 22, 2026Kiyoung Seong, Nayoung Kim, Sungsoo AhnAutomated Algorithm DiscoveryCrystal Structure Prediction

    Korea Advanced Institute of Science and Technology (KAIST)

  21. SVGym (SciVerseGym): An Environment for Reinforcement Learning and Bayesian Optimization in Crystal Discovery

    Jun 21, 2026Bin CaoRL BenchmarksCrystal Structure Generation

    The Hong Kong University of Science and Technology (Guangzhou), China · Huawei Noah’s Ark Lab, UK

  22. Atomistic Language Models Understand and Generate Materials

    Jun 19, 2026Sathya Edamadaka, Krithik Ramesh, Ju Li +1Crystal Structure PredictionLanguage Modeling

    Massachusetts Institute of Technology · Lyra Labs · Lila Sciences

  23. LapidaryEngine: Fully Conversational Crystal Generation

    Jun 12, 2026Yusei Ito, Yuta Suzuki, Tomoya Murata +1Materials ScienceCrystal Structure Generation

    Lattice Lab, Toyota Motor Corporation

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

    Jun 5, 2026Zhan'ao Yao, Boxuan Zhang, Jingyuan Shu +10Materials Property PredictionCrystal Structure 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

  25. Fast Organic Crystal Structure Prediction with Unit Cell Flow Matching

    Jun 2, 2026Alston Lo, Luka Mucko, Austin H. Cheng +4Flow MatchingCrystal Structure Prediction

    MIT CSAIL, Cambridge, MA, USA · University of Zagreb, Faculty of Electrical Engineering and Computing, Zagreb, Croatia · Department of Chemistry, University of Toronto, Toronto, ON, Canada +8

  26. Towards Automated Discovery: A Review of Generative Models, Multimodal Learning and Closed-Loop Workflows in Inverse Materials Design

    Jun 1, 2026Anand Babu, Rogério Almeida Gouvêa, Gian-Marco RignaneseCrystal Structure GenerationAutonomous Scientific Discovery

    Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, Louvain-la-Neuve, Belgium. · WEL Research Institute, Avenue Pasteur 6, Wavre, Belgium.

  27. A Padding Method for Enhanced Encoding of Inorganic Structures with Varying Chemical Compositions

    May 29, 2026Thang Dang, Haderbache Amir, Tzanakakis Alexandros +1Representation LearningMaterials Science

    Fujitsu Limited, Japan · National Technical University of Athens, Greece

  28. Atomistic Modeling of Chemical Disorder in Materials: Bridging Classical Methods and AI-Assisted Approaches

    May 18, 2026Jiayu Peng, Peichen ZhongCrystal Structure GenerationComputational Materials Science

    Department of Materials Design and Innovation, University at Buffalo, Buffalo, NY 14260, USA · Department of Materials Science and Engineering, National University of Singapore, Singapore 117575, Singapore

  29. CatalyticMLLM: A Graph-Text Multimodal Large Language Model for Catalytic Materials

    May 17, 2026Yanjie Li, Jian Xu, Xu-Yao Zhang +4Multimodal Large Language ModelsMaterials Property Prediction

    AnnLab, Institute of Semiconductors, Chinese Academy of Sciences, Beijing, China. · Zhongguancun Academy, Zhongguancun Academy, Beijing, China. · School of Electronic, Electrical and Communication Engineering, University of Chinese Academy of Sciences, Beijing, China. +3

  30. PRISMat: Policy-Driven, Permutation-Invariant Autoregressive Material Generation

    May 15, 2026Claire Schlesinger, Circe Hsu, Peter Schindler +1Materials ScienceCrystal Structure Generation

    Khoury College of Computer Sciences Northeastern University Boston, MA 02115 · College of Engineering Northeastern University Boston, MA 02115