Computational Materials Science

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15 papers in the last four weeks, up 400% on the four weeks before. 0.1% of all new papers.

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  1. Agentic Discovery of Exchange-Correlation Density Functionals

    May 6, 2026Titouan Duston, Jiashu Liang, Yuanheng Wang +6Quantum ChemistryLarge Language Model-Guided Optimization

    ByteDance Seed · Princeton University · Work done at ByteDance Seed

  2. Meta-LegNet: A Transferable and Interpretable Framework for Surface Adsorption Prediction via Self-Defined Adsorption-Environment Learning

    May 3, 2026Yifan Li, Arravind Subramanian, Xiaoqing Liu +3Geometric Representation LearningCross-Domain Transfer Learning

    Department of Mechanical Engineering,National University of Singapore, 117575, SG · Department of Chemical and Biomolecular Engineering,National University of Singapore, 117575, SG

  3. Can Coding Agents Reproduce Findings in Computational Materials Science?

    May 1, 2026Ziyang Huang, Yi Cao, Ali K. Shargh +15Coding AgentsAI Agent Benchmarks

    Johns Hopkins University

  4. A self-evolving agent for explainable diagnosis of DFT-experiment band-gap mismatch

    Apr 29, 2026Yue Li, Bijun TangAI Agents for Scientific DiscoveryMaterials Science

    School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798.

  5. Mixture of Experts Framework in Machine Learning Interatomic Potentials for Atomistic Simulations

    Apr 28, 2026Gabriel de Miranda Nascimento, Marc L. Descoteaux, Laura Zichi +9Machine Learning Interatomic PotentialsMultifidelity Modeling

    Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA · John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, MA, USA · Robert Bosch LLC Research and Technology Center, Watertown, MA, USA

  6. Kohn-Sham Hamiltonian from Effective Field Theory: Quasiparticle Band Narrowing from Frozen Core Dynamics

    Apr 28, 2026Xiansheng Cai, Han Wang, Kun ChenQuantum Many-Body PhysicsComputational Materials Science

    Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100190, China

  7. Transferable SCF-Acceleration through Solver-Aligned Initialization Learning

    Apr 23, 2026Eike S. Eberhard, Viktor Kotsev, Timm Güthle +1Quantum ChemistryLearning to Optimize

    1Technical University of Munich (TUM) · 2Munich Data Science Institute (MDSI) · 3Munich Center for Machine Learning (MCML)

  8. Generative Discovery of Magnetic Insulators under Competing Physical Constraints

    Apr 22, 2026Qiulin Zeng, Tahiya Chowdhury, Md Shafayat HossainMaterials ScienceCrystal Structure Generation

    Department of Math, University of Southern California, Los Angeles, CA, 90007 · Department of Computer Science, Colby College, Waterville, ME, 04901 · Department of Materials Science and Engineering, University of California, Los Angeles, Los Angeles, CA 90095, United States +1

  9. Expanding the extreme-k dielectric materials space through physics-validated generative reasoning

    Apr 22, 2026Hossain Hridoy, Tahiya Chowdhury, Md Shafayat HossainMaterials ScienceLarge Language Model-Guided Scientific Discovery

    Department of Chemical Engineering, Bangladesh University of Engineering and Technology, Dhaka, Bangladesh. · Department of Computer Science, Colby College, Waterville, ME, USA. · Department of Materials Science and Engineering, University of California, Los Angeles, CA, USA. +2

  10. Surrogate Functionals for Machine-Learned Orbital-Free Density Functional Theory

    Apr 22, 2026Roman Remme, Fred A. HamprechtSurrogate ModelingQuantum Chemistry

    Interdisciplinary Center for Scientific Computing (IWR), Heidelberg University

  11. LLM-guided phase diagram construction through high-throughput experimentation

    Apr 22, 2026Ryo Tamura, Haruhiko Morito, Yuna Oikawa +7Materials ScienceLarge Language Model-Guided Scientific Discovery

    Center for Basic Research on Materials, National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan · Graduate School of Frontier Sciences, The University of Tokyo, 5-1-5 Kashiwa-no-ha, Kashiwa, Chiba 277-8561, Japan · RIKEN Center for Advanced Intelligence Project, 1-4-1 Nihonbashi, Chuo-ku, Tokyo 103-0027, Japan +8

  12. ChemGraph-XANES: An Agentic Framework for XANES Simulation and Curation

    Apr 17, 2026Vitor F. Grizzi, Thang Duc Pham, Luke N. Pretzie +3Scientific Workflow AutomationComputational Materials Science

    Chemical Sciences and Engineering Division Argonne National Laboratory, Lemont, IL 60439, USA · Computational Science Division Argonne National Laboratory, Lemont, IL 60439, USA

  13. Breaking the Training Barrier of Billion-Parameter Universal Machine Learning Interatomic Potentials

    Apr 17, 2026Yuanchang Zhou, Hongyu Wang, Yiming Du +12Machine Learning Interatomic PotentialsCommunication-Efficient Distributed Training

    State Key Lab of Processors, Institute of Computing Technology, Chinese Academy of Sciences · Independent Researcher · Sun Yat-Sen University

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

    Apr 14, 2026Auguste de Lambilly, Vladimir Baturin, David Portehault +4Diffusion Model GuidanceCrystal Structure Generation

    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

  15. 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

  16. From Experiments to Expertise: Scientific Knowledge Consolidation for AI-Driven Computational Physics

    Mar 13, 2026Haonan HuangAI Agents for Scientific DiscoveryComputational Materials Science

    Department of Physics, Princeton University, Princeton, NJ 08540, USA.

  17. Inelastic Constitutive Kolmogorov-Arnold Networks: A generalized framework for automated discovery of interpretable inelastic material models

    Feb 19, 2026Chenyi Ji, Kian P. Abdolazizi, Hagen Holthusen +2Materials ScienceNeural Network Interpretability

    Computational Mechanics in Medicine, Applied Medical Engineering, RWTH Aachen University Pauwelsstraße 20, 52074 Aachen, Germany · Institute for Continuum and Material Mechanics, Hamburg University of Technology Eißendorfer Straße 42, 21073 Hamburg, Germany · Institute of Applied Mechanics, University of Erlangen-Nuremberg Egerlandstrasse 5, 91058 Erlangen, Germany +1

  18. 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

  19. VASP Agent: An Agentic Framework for Autonomous First-principles Calculations

    Dec 22, 2025Zeyu Xia, Jinzhe Ma, Congjie Zheng +11AI Coding AgentsComputational Materials Science

    Shanghai Artificial Intelligence Laboratory, Shanghai, 200232, China. · Department of Computer Science and Technology, Tsinghua University, Beijing, 100084, China. · School of Physical Science and Technology, ShanghaiTech University, Shanghai, 201210, China. +6

  20. 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

  21. 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

  22. 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

  23. Shoot from the HIP: Hessian Interatomic Potentials without derivatives

    Sep 25, 2025Andreas Burger, Luca Thiede, Nikolaj Rønne +5Machine Learning Interatomic PotentialsComputational Materials Science

    University of Toronto · Vector Institute for Artificial Intelligence · Technical University of Denmark +4

  24. 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

  25. 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

  26. A Density-Matrix Framework for Electronic-Structure Analysis of Electrolytes for Lithium Batteries

    Date pendingMingkang Liu, Huize Yu, Lei ShenQuantum ChemistryMaterials Science

    Department of Mechanical Engineering, National University of Singapore, 9 Engineering Drive 1, Singapore 117575, Singapore · National University of Singapore (Chongqing) Research Institute, Chongqing 401120, China · National University of Singapore Guangzhou Research Translation and Innovation Institute, Guangzhou, Guangdong 510700, China