Materials Property Prediction

Ask about this topic

Momentum

9 papers in the last four weeks, up 50% on the four weeks before. 0.1% of all new papers.

Jul 13Week of Sep 28
View on map

Latest papers 103

All topics
CardsList

  1. Benchmarking bandgap prediction in semiconductors under experimental and realistic evaluation settings

    Apr 28, 2026Haolin Wang, Xianyuan Liu, Anna Jungbluth +3Benchmark DesignInterpretable ML

    Centre for Machine Intelligence, University of Sheffield, Sheffield, S1 3JD, UK · School of Computer Science, University of Sheffield, Sheffield, S1 4DP, UK · Climate Office, European Space Agency, Harwell, OX11 0FD, UK +2

  2. Generalizable Friction Coefficient Estimation via Material Embedding and Proxy Interaction Modeling

    Apr 27, 2026Zhendong Wang, Huamin WangSurrogate ModelingMaterials Property Prediction

    Style3D Research Hangzhou, China

  3. Agentic Fusion of Large Atomic and Language Models to Accelerate Superconductor Discovery

    Apr 26, 2026Mingze Li, Yu Rong, Songyou Li +16AI Agents for Scientific DiscoveryMaterials Property Prediction

    Gaoling School of Artificial Intelligence, Renmin University of China, Beijing, China. · DAMO Academy, Alibaba Group, Hangzhou, China. · Hupan Lab, Hangzhou, China. +2

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

    Apr 26, 2026Takanori Kotama, Yang HuangGraph Neural NetworksMaterials Property Prediction

    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

  5. Multimodal Transformer for Sample-Aware Prediction of Metal-Organic Framework Properties

    Apr 21, 2026Seunghee Han, Jaewoong Lee, Jihan KimMultimodal PretrainingMaterials Property Prediction

    Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology, Daejeon 34141, Republic of Korea. · Department of Materials Science and Engineering, Korea Advanced Institute of Science and Technology, Daejeon 34141, Republic of Korea.

  6. PolyJarvis: An LLM-Orchestrated Agent for Automated All-Atom Molecular Dynamics of Amorphous Homopolymers

    Apr 2, 2026Alexander Zhao, Achuth Chandrasekhar, Amir Barati FarimaniMaterials Property PredictionMaterials Science

    Department of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA · Department of Mechanical Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA

  7. Predicting magnetism with first-principles AI

    Feb 9, 2026Max Geier, Liang FuMaterials Property PredictionMaterials Science

    Department of Physics, Massachusetts Institute of Technology, Cambridge, MA 02139, USA

  8. AGAPI-Agents: An Open-Access Agentic AI Platform for Accelerated Materials Design on AtomGPT.org

    Dec 12, 2025Jaehyung Lee, Justin Ely, Kent Zhang +3AI Agents for Scientific DiscoveryLLM Agent Evaluation

    Department of Materials Science and Engineering, Johns Hopkins University, Baltimore, MD 21218, USA · Department of Electrical and Computer Engineering, Johns Hopkins University, Baltimore, MD 21218, USA · Department of Physics and Astronomy, West Virginia University, Morgantown, WV 26506, USA

  9. Synthesizability Prediction of Crystalline Structures with Structure-Aware Feature Learning and Uncertainty Quantification

    Oct 22, 2025Danial Ebrahimzadeh, Sarah Sharif, Yaser Mike BanadMaterials Property PredictionMaterials Science

    School of Electrical and Computer Engineering, University of Oklahoma, 110 W. Boyd St., Norman, 73019, Oklahoma, USA.

  10. ADAPT: Lightweight, Long-Range Machine Learning Force Fields Without Graphs

    Sep 28, 2025Evan Dramko, Yihuang Xiong, Yizhi Zhu +4Machine Learning Interatomic PotentialsMaterials Property Prediction

    Department of Computer Science, Rice University, Houston, TX, USA · Thayer School of Engineering, Dartmouth College, Hanover, NH, USA · Department of Materials Science and Nanoengineering, Rice University, Houston, TX, USA +2

  11. Interpretable Nanoporous Materials Design with Symmetry-Aware Networks

    Sep 19, 2025Zhenhao Zhou, Salman Bin Kashif, Jin-Hu Dou +4Interpretable MLMaterials Property Prediction

    Center of Hydrogen Science and School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, China · Innovation Center for Future Materials, Zhangjiang Institute for Advanced Study, Shanghai Jiao Tong University, Shanghai 201203, China · Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, New York 14260, United States +3

  12. Learning Magnetic Order Classification from Large-Scale Materials Databases

    Sep 7, 2025Ahmed E. FahmyMaterials Property PredictionClassification

    Department of Physics, The Ohio State University, Columbus, OH 43210, USA

  13. Surprisingly High Redundancy in Electronic Structure Data Across Materials Explained by Low Intrinsic Dimensionality

    Jul 11, 2025Sazzad Hossain, Ponkrshnan Thiagarajan, Shashank Pathrudkar +4Intrinsic DimensionalityDataset Pruning

    Department of Mechanical and Aerospace Engineering, Michigan Technological University, Houghton, MI, USA. · Hopkins Extreme Materials Institute, Johns Hopkins University, Baltimore, MD, USA. · Department of Materials Science and Engineering, University of California, Los Angeles, CA, USA. +1