Materials Science

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  1. LipoAgent: Coordinating Fine-Tuned LLM Agents for Safer Lipid Design

    May 24, 2026Leshu Li, An Lu, Haiyu Wang +5Multi-Agent LLM SystemsMaterials Science

  2. A differentiable machine learning small-angle X-ray scattering analysis framework for structure elucidation of lipid nanoparticles

    May 22, 2026Maria Bånkestad, Sandra Barman, Magnus Röding +11Parameter IdentifiabilityMaterials Science

  3. Finite Element-Based Material Learning via Automatic Differentiation: Learning constitutive neural network models from full-field deformation data

    May 22, 2026Matthias Knipper, Chenyi Ji, Malte Brand +1Automatic DifferentiationHyperelasticity

  4. Beyond Scalar Objectives: Expert-Feedback-Driven Autonomous Experimentation for Scientific Discovery at the Nanoscale

    May 20, 2026Ralph Bulanadi, Jefferey Baxter, Arpan Biswas +5Pairwise Preference LearningActive Learning

  5. Qumus: Realization of An Embodied AI Quantum Material Experimentalist

    May 18, 2026Lihan Shi, Zhaoyi Joy Zheng, Xinzhe Juan +14AI Agents for Scientific DiscoveryMaterials Science

  6. Real-time Multi-instrument Autonomous Discovery of Novel Phase-change Memory Materials

    May 18, 2026Chih-Yu Lee, Haotong Liang, Ryan Kim +4Materials ScienceAutonomous Scientific Discovery

  7. LEAP: A closed-loop framework for perovskite precursor additive discovery

    May 18, 2026Xin-De Wang, Zhi-Rui Chen, Ze-Feng Gao +3Materials ScienceLarge Language Model-Guided Scientific Discovery

  8. 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

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

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

  10. Sensing Intelligence as a Trainable Metamaterial Property

    May 13, 2026Kyungmi Na, Yifei Li, Xinyi Yang +1Materials ScienceEmbodied AI

  11. Probing Non-Equilibrium Grain Boundary Dynamics with XPCS and Domain-Adaptive Machine Learning

    May 12, 2026Mouyang Cheng, Bowen Yu, Chu-Liang Fu +14Materials Science

  12. Inverse Design of Metainterfaces for Static Friction Control: Beyond the Hertzian Limit

    May 10, 2026Jacopo Bilotto, Arnav Singhal, Joaquin Garcia-Suarez +3Materials ScienceInverse Design

  13. Physics-Informed Reduced-Order Operator Learning for Hyperelasticity in Continuum Micromechanics

    May 8, 2026Hamidreza Eivazi, Henning WesselsStructural MechanicsHyperelasticity

  14. Fine-tuning a vision-language model for fracture-surface morphology recognition

    May 8, 2026Quanliang Liu, Jungtaek Kim, Kangwook Lee +1VLM AdaptationMaterials Science

  15. XDecomposer: Learning Prior-Free Set Decomposition for Multiphase X-ray Diffraction

    May 7, 2026Hanyu Gao, Bin Cao, Yunyue Su +2Set PredictionMaterials Science

  16. Building informative materials datasets beyond targeted objectives

    May 6, 2026Rafael Espinosa Castañeda, Ashley Dale, Hongchen Wang +6Data SelectionMaterials Property Prediction

  17. Cross-Model Consistency of Feature Importance in Electrospinning: Separating Robust from Model-Dependent Features

    May 6, 2026Mehrab Mahdian, Ferenc Ender, Tamas PardyMaterials ScienceExplanation Stability

  18. Material Database Agent: A Multimodal Agentic Framework for Scientific Literature Mining

    May 5, 2026Achuth Chandrasekhar, Omid Barati Farimani, Radheesh Sharma Meda +1Multi-Agent LLM SystemsDocument Information Extraction

  19. Multi-fidelity surrogates for mechanics of composites: from co-kriging to multi-fidelity neural networks

    May 4, 2026Haizhou Wen, Elham Kiyani, Gang Li +3Surrogate ModelingSurrogate-Assisted Optimization

  20. Born-Qualified: An Autonomous Framework for Deploying Advanced Energy and Electronic Materials

    May 1, 2026Steven R. Spurgeon, Milad Abolhasani, Frederick Baddour +28ManufacturingMaterials Science

  21. Beyond Structure: Revolutionising Materials Discovery via AI-Driven Synthesis Protocol-Property Relationships

    May 1, 2026Guillaume LambardMaterials ScienceAutonomous Experimentation

  22. Data-Efficient Indentation Size Effect Correction in Steels Using Machine Learning and Physics-Constrained Neural Network

    Apr 30, 2026Radmir Karamov, Tagir KaramovMaterials Property PredictionMaterials Science

  23. 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

  24. AMGenC: Generating Charge Balanced Amorphous Materials

    Apr 30, 2026Yan Lin, Jilin Hu, N. M. Anoop Krishnan +1Materials ScienceGenerative Modeling

  25. METASYMBO: Multi-Agent Language-Guided Metamaterial Discovery via Symbolic Latent Evolution

    Apr 30, 2026Jianpeng Chen, Wangzhi Zhan, Dongqi Fu +5Materials ScienceLarge Language Model-Guided Scientific Discovery

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

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

  27. QERNEL: a Scalable Large Electron Model

    Apr 28, 2026Khachatur Nazaryan, Liang FuNeural Quantum StatesMaterials Science