Crystal Structure Prediction

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6 papers in the last four weeks, up 100% on 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 +5Constrained Generative ModelingFlow Matching

    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. 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

  3. 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

  4. 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

  5. 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

  6. 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

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

    Sep 1, 2026Zhilong Song, Lixue ChengAI Agents for Scientific DiscoveryCrystal Structure Prediction

    Department of Chemistry, Hong Kong University of Science and Technology, Kowloon, Hong Kong 999077, China. · IAS Center for AI for Scientific Discoveries, Hong Kong University of Science and Technology, Kowloon, Hong Kong 999077, China. · Department of Chemical and Biological Engineering, Hong Kong University of Science and Technology, Kowloon, Hong Kong 999077, China.

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

    Sep 1, 2026Wentao LiConditional Flow MatchingCrystal Structure Prediction

    1Tsinghua University

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

    Aug 11, 2026Jongwon Park, Inhyo Lee, Junhyeong Lee +1Class-Imbalanced LearningCrystal Structure Prediction

    Department of Mechanical Engineering, Korea Advanced Institute of Science and Technology (KAIST), 291 Daehak-ro, Yuseong-gu, Daejeon 34141, Republic of Korea · KAIST InnoCORE PRISM-AI Center, Korea Advanced Institute of Science and Technology (KAIST), Daejeon, 34141, Republic of Korea · Department of AX, Korea Advanced Institute of Science and Technology (KAIST), 291 Daehak-ro, Yuseong-gu, Daejeon 34141, Republic of Korea

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

    Aug 6, 2026Kaixiang Su, Hongfei Xue, Qiang ZhuCrystal Structure PredictionGroup Relative Policy Optimization

    Department of Computer Science, University of North Carolina at Charlotte · Department of Mechanical Engineering and Engineering Science, University of North Carolina at Charlotte · North Carolina Battery Complexity, Autonomous Vehicle and Electrification (BATT CAVE) Research Center

  11. 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

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

    Jul 30, 2026Shentong Mo, Yatao BianProtein Structure PredictionCrystal Structure Prediction

    CMU · NUS

  13. 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)

  14. 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

  15. XRDiff: Crystal Structure Prediction from Powder X-Ray Diffraction Data Using Diffusion Models

    Jun 12, 2026Nofit Segal, Mingda Li, Benjamin Kurt Miller +1Crystal Structure PredictionDiffusion Models

    Department of Materials Science and Engineering, MIT, Cambridge, MA, USA. · Department of Nuclear Science and Engineering, MIT, Cambridge, MA, USA. · FAIR, Meta, San Francisco, CA, USA.

  16. 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

  17. Evolutionary Extreme Learning Machine of ab-initio Energy Landscapes for Crystal Structure Prediction using Manta Ray Optimization with Levy Flight

    May 16, 2026Adrian Rubio-SolisEvolutionary OptimizationCrystal Structure Prediction

    Hamlyn Centre for Robotic Surgery, Imperial College London (ICL) · London SW7 2AZ, UK United Kingdom

  18. VibroML: an automated toolkit for high-throughput vibrational analysis and dynamic instability remediation of crystalline materials using machine-learned potentials

    Apr 30, 2026Rogério Almeida Gouvêa, Gian-Marco RignaneseCrystal Structure PredictionMaterials Science

    Institute of Condensed Matter and Nanosciences, Universit´e Catholique de Louvain, Louvain-la-Neuve,2026 Belgium. · WEL Research Institute, Avenue Pasteur 6, Wavre, Belgium.

  19. Generative structure search for efficient and diverse discovery of molecular and crystal structures

    Apr 30, 2026Yifang Qin, Yu Shi, Junfu Tan +3Crystal Structure PredictionCrystal Structure Generation

    School of Computer Science, Peking University Beijing, 100871, China. · 2Zhongguancun Academy, Beijing, 100094, China. · School of Electrical and Computer Engineering, Georgia Institute of Technology, Atlanta, 30332, Georgia, USA. +1

  20. Crystal structure prediction using graph neural combinatorial optimization

    Apr 27, 2026Stavros Gerolymatos, J. Kyle Brubaker, Martin J. A. Schuetz +1Graph Neural NetworksCrystal Structure Prediction

    School of Computer Science and Informatics, University of Liverpool, Liverpool, England, UK · Amazon Advanced Solutions Lab, Seattle, Washington 98170, USA · Arm Inc., San Jose, California 95134

  21. ConforNets: Latents-Based Conformational Control in OpenFold3

    Apr 20, 2026Minji Lee, Colin Kalicki, Minkyu Jeon +3Representation LearningProtein Structure Prediction

    Department of Computer Science, Columbia University, NY, USA · Department of Systems Biology, Columbia University, NY, USA · Department of Computer Science, Princeton University, Princeton, NJ, USA

  22. Crystalite: A Lightweight Transformer for Efficient Crystal Modeling

    Apr 2, 2026Tin Hadži Veljković, Joshua Rosenthal, Ivor Lončarić +1Diffusion TransformerTransformer

    1UvA-Bosch Delta Lab · University of Amsterdam · 3Ruđer Bošković Institute

  23. NextCrystal: a Symmetry-Driven Generative Framework for Crystal Structure Prediction

    Feb 19, 2026Jinming Mu, Lixin He, Xudong Zhu +1Crystal Structure PredictionCrystal Structure Generation

    Laboratory of Quantum Information, University of Science and Technology of China, Hefei 230026, Anhui, China · Institute of Artificial Intelligence, Hefei Comprehensive National Science Center, Hefei 230088, Anhui, China

  24. Revisiting the Broken Symmetry Phase of Solid Hydrogen: A Neural Network Variational Monte Carlo Study

    Dec 19, 2025Shengdu Chai, Chen Lin, Xinyang Dong +4Crystal Structure PredictionSymmetry Breaking

    Interdisciplinary Center for Theoretical Physics and Information Sciences (ICTPIS), Fudan University, Shanghai 200433, China · Shanghai Artificial Intelligence Laboratory, Shanghai 200232, China · Department of Engineering, University of Oxford, Oxford OX1 4BH, UK +4

  25. FastCSP: Accelerated Molecular Crystal Structure Prediction with Universal Model for Atoms

    Aug 4, 2025Vahe Gharakhanyan, Yi Yang, Luis Barroso-Luque +24Crystal Structure Prediction

    Fundamental AI Research at Meta · Department of Materials Science and Engineering, Carnegie Mellon University, Pittsburgh, PA, USA · Department of Chemistry, University of California Riverside, Riverside, CA, USA +3