Crystal

Ask about this topic

Momentum

5 papers in the last four weeks, up 67% on the four weeks before. 0.0% of all new papers.

Jul 13Week of Sep 28
View on map

Latest papers 33

All topics
CardsList

  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. Where Should Physics Enter a Molecular Crystal Generator?

    Sep 28, 2026Haocheng Tang, Junmei Wang, Wengong JinCrystal StructureCrystal Structure Prediction

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

  3. 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

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

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

    Institute of Industrial Science, The University of Tokyo, Tokyo 153-8505, Japan · Department of Chemistry, The University of Tokyo, Tokyo 113-0033, Japan · Rigaku Corporation, Tokyo 196-8666, Japan +1

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

    Sep 15, 2026Kishalay DasData-Driven Materials DiscoveryCrystal

  6. Learning Materials Properties from Scarce Labels and Unlabeled Crystals

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

    1Beijing Key Laboratory of Artificial Intelligence for Advanced Chemical Engineering Materials, State Key Laboratory of Chemical Engineering and Low-Carbon Technology, Department of Chemical Engineering, Tsinghua University

  7. The parity gap in crystal tensor prediction

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

    Department of Electrical and Computer Engineering, Texas A&M University, College Station, Texas, USA · Department of Electrical and Computer Engineering, Texas A&M University at Qatar, Doha, Qatar · Department of Prosthetics and Orthotics, Ankara University, Ankara, Turkey +1

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

    Aug 13, 2026Van Khoa Nguyen, Alexandros KalousisCrystal StructureCrystal

    HES-SO Geneva · University of Geneva

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

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

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

  10. 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

    Xidian University · Xidian University Xi’an, Shaanxi, China · Shanghai Jiao Tong University +1

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

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

    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

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

    Jul 17, 2026Sanjay ChakrabortyGraph Neural NetworksCrystal

    Department of Computer and Information Science (IDA), REAL, AIICS, Linköping University, Linköping, Sweden

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

    Jul 8, 2026Arun MalikAgentic WorkflowsAgentic Workflow Design

    Microsoft Azure Networking

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

    Jun 29, 2026Kunal Samanta, Ari Holtzman, Peter WestPhase TransitionsLarge Language Model Alignment

    University of British Columbia · University of Chicago

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

    Jun 29, 2026Rafael Kaufmann, Felix Neubürger, Michael Walters +2Neuro-Symbolic FrameworkData Science Agents

    GAIA Lab. · Primordia Co.. · South Westphalia University of Applied Sciences, Lindenstr 53, Meschede, 59872, Germany. +1

  16. 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

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

    Jun 26, 2026Sk Md Ahnaf Akif Alvi, Jan Janssen, Danny Perez +2Data-Driven Materials DiscoveryCrystal

    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

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

    Jun 22, 2026Masahiro Negishi, Aron WalshCrystal StructureCrystal

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

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

    Jun 21, 2026Bin CaoCrystalData-Driven Materials Discovery

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

  20. LapidaryEngine: Fully Conversational Crystal Generation

    Jun 12, 2026Yusei Ito, Yuta Suzuki, Tomoya Murata +1CrystalMolecular Generation

    Lattice Lab, Toyota Motor Corporation

  21. MechLens: Late Crystallization of Factual Knowledge Explains Intervention Effectiveness in Language Models

    Jun 6, 2026Xueping GaoFactual RecallHallucination Mitigation

    Alibaba Cloud

  22. Latent Diffusion Pretraining for Crystal Property Prediction

    May 30, 2026Shrimon Mukherjee, Kishalay Das, Partha Basuchowdhuri +2CrystalPhysics-Guided Diffusion

    School of Mathematical & Computational Sciences, Indian Association for the Cultivation of Science, Kolkata, India · Computer Science and Engineering, Indian Institute of Technology Kharagpur, India.

  23. Composable Crystals: Controllable Materials Discovery via Concept Learning

    May 14, 2026Nian Liu, Yuwei Zeng, Ryoji Kubo +7CrystalData-Driven Materials Discovery

    National University of Singapore · Loyola Marymount University

  24. Crys-JEPA: Accelerating Crystal Discovery via Embedding Screening and Generative Refinement

    May 14, 2026Nian Liu, Nikita Kazeev, Stephen Gregory Dale +8CrystalMolecular Generation

    1National University of Singapore · 2Loyola Marymount University · 3New York University +1

  25. CrystalREPA: Transferring Physical Priors from Universal MLIPs to Crystal Generative Models

    May 9, 2026Chengqian Zhang, Yucheng Jin, Duo Zhang +2CrystalInteratomic Potentials

    AI for Science Institute, Beijing, China · Center for Data Science, Peking University, Beijing, China · LMAM and School of Mathematical Sciences, Peking University, Beijing, China +3

  26. 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

  27. 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 RignaneseInteratomic PotentialsCrystal

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

  28. Crystal structure prediction using graph neural combinatorial optimization

    Apr 27, 2026Stavros Gerolymatos, J. Kyle Brubaker, Martin J. A. Schuetz +1Crystal Structure PredictionCrystal

    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

  29. Crystal Fractional Graph Neural Network for Energy Prediction of High-Entropy Alloys

    Apr 26, 2026Takanori Kotama, Yang HuangCrystal Structure PredictionFirst-Principles Calculation

    School of Informatics, Nagoya University, Nagoya 4648601, Japan · University of Science and Technology of China, Hefei 230026, China · Suzhou Institute for Advanced Research, University of Science and Technology of China, Suzhou 215213, China

  30. Neural surrogates for crystal growth dynamics with variable supersaturation: explicit vs. implicit conditioning

    Apr 23, 2026Matteo Rigoni, Daniele Lanzoni, Francesco Montalenti +1Surrogate ModelsCrystal

    Dept. of Materials Science, University of Milano-Bicocca, 20125 Milano, Italy · Dept. of Physics, University of Genova, 16146 Genova, Italy

  31. Finetuning-Free Diffusion Model with Adaptive Constraint Guidance for Inorganic Crystal Structure Generation

    Apr 14, 2026Auguste de Lambilly, Vladimir Baturin, David Portehault +4Crystal StructureCrystal

    CNRS-Saint-Gobain-NIMS, IRL 3629, Laboratory for Innovative Key Materials and Structures (LINK), 1-1 Namiki, 305-0044 Tsukuba, Japan · LTCI, Télécom Paris, Institut Polytechnique de Paris, France · Laboratoire de Chimie de la Matière Condensée de Paris (LCMCP), Sorbonne Université, CNRS, 4 place Jussieu, F-75005 Paris, France +2

  32. Crystalite: A Lightweight Transformer for Efficient Crystal Modeling

    Apr 2, 2026Tin Hadži Veljković, Joshua Rosenthal, Ivor Lončarić +1Crystal StructureCrystal

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

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

    Feb 19, 2026Jinming Mu, Lixin He, Xudong Zhu +1Crystal StructureCrystal

    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