Latest Materials Science AI Research Papers

The newest Materials Science AI papers from across the field — arXiv, NeurIPS, CVPR, Nature, and more — refreshed daily and ranked by relevance. Distill AI tracks Materials Science AI so you don’t have to: get the standout work delivered to your inbox every morning, with 2-sentence summaries and the option to chat with any paper.

Recent papers

• The Acridine Polymorph Landscape: Characterization and Selective Control by Additives
  Adam Lahouari, Hengyu Zhou, Nikolaos Galanakis, Michael Kilgour et al. · arXiv · Oct 27, 2026

  Polymorphism in molecular crystals presents a major challenge for controlling crystallization. Here, we combine experiment and theory to characterize the polymorph landscape of acridine and investigate its selective control by additives. Me…

• Magnetic crystal generation with site-resolved magnetic moments via Gaussian-mixture retargeting and finite-budget yield prediction
  Wen-Chuang Shang, Chenyu Shen, Mikito Tsujimoto, Tomonori Tanaka et al. · arXiv · Oct 27, 2026

  We introduce GMMag, a workflow for generating crystal structures together with their site-resolved magnetic moments, built on a conditional variational autoencoder with a graph neural network encoder and a transformer decoder. Gaussian-mixt…

• From Autonomous Knowledge Generation to Generalizable Property Prediction: A Precision-First Pipeline for Electro-Optic Materials Discovery
  Dibakar Datta · arXiv · Oct 25, 2026

  Electro-optic materials, whose refractive index changes linearly with an applied electric field (the Pockels effect), set the speed and energy of optical modulators and microwave-to-optical links for quantum computing. Designing better mate…

• Divalent Yb in the Ca$_3$Pd$_4$Bi$_8$ Structure Type: Crystal Growth and Physical Properties of Yb$_3$Pd$_4$Bi$_8$
  Midori Amano Patino, Sitaram Ramakrishnan, Davide Donadio, Nils Lamouche et al. · arXiv · Oct 23, 2026

  We report on the single-crystal growth, crystal structure, and physical properties of Yb$_3$Pd$_4$Bi$_8$. Single crystal x-ray diffraction shows that the material crystallizes in the Ca$_3$Pd$_4$Bi$_8$ structure-type at ambient conditions, …

• Flexo-Photoresponses from First Principles
  Zhichao Guo, Hua Wang, Haowei Xu · arXiv · Oct 23, 2026

  Many functionally important materials, such as silicon, possess high-symmetry crystal structures that forbid even-order nonlinear optical responses, thereby limiting their application in e.g., photonics and optoelectronics. Strain gradients…

• Reaction-induced Localized Annealing for On-chip Materials Discovery
  Nensi Toncich, Nerea Abando, Henning Galinski, Frans Spaepen et al. · arXiv · Oct 19, 2026

  On-chip thermal processing is a key technology for materials discovery across all disciplines of the natural sciences. Here, we present a microfabricated heat-delivery platform that enables reaction-induced localized on-chip annealing up to…

• Crystal Structure Based Graph Neural Network And LLM Multi-Modal Approach for Material Magnetic Ordering Prediction
  Adam Zheng, April Zheng, Sheng Ran · arXiv · Oct 19, 2026

  AI/ML models are useful for the prediction of materials' properties. Recently, there has been great progress in developing Neural Network models to predict the properties of solids, molecules, and crystals, avoiding expensive and time-consu…

• Physics-Informed Machine Learning for Response Tensors in Crystalline Magnets: Application to Kagome Metals
  Yu-Hsuan Lin, Joel E. Moore · arXiv · Oct 15, 2026

  The prediction of response tensors from magnetic textures is a crucial challenge in the study of noncollinear magnets. Existing methods for constructing descriptors of a given response tensor are limited to first-order multipole expansions …

• A Comprehensive Survey of Crystal Structural Prototypes: Construction, Classification, and Applications
  Jianjun Hu, Ying Feng, Rongzhi Dong, Jeffrey Hu et al. · arXiv · Oct 15, 2026

  Crystal structural prototypes describe recurring atomic arrangements across chemically distinct materials. Prototype libraries are built through crystallographic curation, standardization, geometric matching, local-environment clustering, a…

• VoroTypes: automated enumeration of Voronoi cell topologies for structural identification of complex crystals in atomistic simulations
  Emanuel A. Lazar, Chris H. Rycroft · arXiv · Oct 15, 2026

  VoroTypes enumerates, for an arbitrary crystal structure, the complete family of Voronoi cell topologies that can arise under small generic perturbations of atomic positions, and exports it as a topological filter for the VoroTop framework.…

• Structural identification in general crystalline systems via Voronoi cell topology
  Emanuel A. Lazar, Chris H. Rycroft · arXiv · Oct 14, 2026

  Widely used methods for identifying crystal structure in atomistic simulations are limited in practice to a handful of simple structures, leaving many important crystalline systems without automated classification techniques. Voronoi topolo…

• Andreev-reflection spectroscopy of SrPt3P single crystals
  Valeriy A. Stepanov, Nikolai D. Zhigadlo, Erik Piatti, Dario Daghero · arXiv · Oct 14, 2026

  The interplay between inversion symmetry breaking and superconducting pairing mechanisms is a long-standing puzzle of solid-state physics. Ternary platinum phosphide SrPt$_3$P is an excellent case study in this regard, since it shares the d…

• Direct growth of crystalline spinel GaON films: A wide-bandgap mixed-anion semiconductor
  Baikui Li, Zecheng Yang, Wenhao Yin, Zijing Wu et al. · arXiv · Oct 13, 2026

  Mixed-anion semiconductors offer opportunities for bandgap engineering beyond conventional multication alloys, but competing phases and disorder complicate their synthesis and the identification of their electronic properties. Gallium oxyni…

• Necessary conditions for benchmarking next-generation AI in materials discovery
  Daniel E Widdowson, Tatiana V Kurlina, Olga D Anosova, Vitaliy A Kurlin · arXiv · Oct 9, 2026

  Current AI predicts materials by speeding up energy minimisation and training on large databases. However, scaling data generation prevents manual analysis by domain experts. If novelty is evaluated by chemical compositions or traditional r…

• Doubly Metastable Synthesis for Accelerated Quantum Materials Discovery
  Kyuho Lee, Berit H. Goodge, Soonhyun Kwon, Yash Anand et al. · arXiv · Oct 9, 2026

  New physics emerges from new materials, which in turn rely on the development of new synthesis techniques. Identifying the enlargement of metastable synthesis window as enabling for realizing novel materials, we develop diffusion-activated …

• Role of composition-tuned disorder on magnetic exchange interactions in NiRuMnGa
  Manikantha Panda, Prabuddha Kant Mishra, Vinod Kumar, Wilfrid Prellier et al. · arXiv · Oct 9, 2026

  We report the experimental investigation of the quaternary Heusler alloy NiRuMnGa, complemented by first-principles calculations. The energetically favorable crystal structure was identified from first-principles calculations and subsequent…

• Interlayer ferromagnetic order revealed through pressure-enhanced interlayer exchange coupling in Fe$_3$GaTe$_2$
  Riku Iimori, Takashi Kimura · arXiv · Oct 8, 2026

  Van der Waals ferromagnets possess finite interlayer magnetic coupling despite their layered crystal structures, and this coupling plays an important role in determining their magnetic properties. In this study, we performed magnetization m…

• OxiGen: Oxidation-State-Aware Crystal Generation
  Dylan John, Kim E. Jelfs, Alex M. Ganose, Eleonora Giunchiglia · arXiv · Oct 6, 2026

  Generative models have the potential to accelerate inorganic materials discovery by enabling inverse design, but generating experimentally realisable crystals remains challenging. Oxidation states are widely used to assess the compositional…

• Reliability of AI/ML Computational Searches for Magnetic Materials: Databases, Validation, and Synthesizability
  Vladimir Antropov, Subhadip Pradhan, Kirill D. Belashchenko · arXiv · Oct 6, 2026

  The rapid growth of AI/ML methods for materials discovery has increased the importance of the quality, physical completeness, and information content of computational databases. We examine these issues for magnetic materials, where incomple…

• LATHE: LAnguage-driven Toolkit for Hypothesis-based crystal Editing
  Qianyu Zheng, Shuyi Jia, Victor Fung · arXiv · Oct 2, 2026

  Manipulating crystal structures towards targeted geometric properties or symmetry constraints is a longstanding challenge. Existing computational frameworks fall short: LLMs have poor spatial awareness and operate at coarse granularity in t…

• Na$_2$Ir$^\text{IV}$Cl$_6$: The Missing Member of the Perfectly Cubic Vacancy Ordered $A_2$IrCl$_6$ Family, Another Potential $J_{eff}$ = $\frac{1}{2}$ Ground State Candidate
  Siddhartha Sankar Soren, Aditya Patra, Rounak Das, Ritwik Das et al. · arXiv · Oct 1, 2026

  Vacancy ordered double perovskites (VODPs) have been known for more than 100 years, but their exact crystal structures and magnetic ground state remained controversial till date. Anhydrous VODP iridates ($A_2$Ir$X_6$; $A$ = K$^+$, (NH$_4$)$…

• Topo-Spectral Percolation Descriptors for Mechanistic Ion Transport Pathways from Static Crystal Structures
  Diptendu Roy, Chiku Parida, Juan María García-Lastra, Arghya Bhowmik · arXiv · Oct 1, 2026

  Ion transport controls the macroscopic performance of solid electrolytes, battery electrodes, ion-selective membranes, electrolysis ceramics, mixed conductors, porous sorbents, and biological channels. In each case, ion transport is determi…

• Topological robustness of thermally disordered lattices: From average structures to ensemble electronic properties
  Oleg Rubel, Karekin Sadikian · arXiv · Oct 1, 2026

  Band topology is usually assigned to a single crystal structure, yet at finite temperature a crystal is an ensemble of thermally disordered configurations with a fluctuating band gap. We ask whether the thermally averaged structure is a fai…

• Multiscale computational study of the dielectric response of semi-crystalline polyethylene with chemical defects
  Roshal Perepadan Shaju, Guido Roma, Xavier Colin · arXiv · Sep 25, 2026

  Polymers are widely used as functional insulating materials, but predicting their dielectric behavior is challenging because multiple mechanisms, acting across different spatial and temporal scales, contribute to their response. In polyethy…

• Modern triad for magnetic material science: geometric shape, electronic bands and spin textures
  Denys Makarov, Oleksandr Pylypovskyi, Rui Xu, Carmine Ortix · Nature · Sep 25, 2026

  To enable novel concepts in nanotechnologies, it is insightful to design materials with qualitatively new performances originating from recent discoveries in fundamental material science and physics. Curvilinear magnetism emerged as a tool …

• Crystal symmetry predicts unconventional magnetism
  Ziyin Song, Zhong Fang, Chen Fang, Hongming Weng · arXiv · Sep 24, 2026

  Unconventional compensated magnets combine zero net magnetization with momentum-dependent spin polarization, but identifying them usually requires knowledge of their magnetic order. Here we show that crystal symmetry can constrain unconvent…

• Piezoelectricity: A Brief History of its Discovery and Physical Principles Using the Example of Low Quartz
  Ruediger G. Ballas, Nataliya Koev · arXiv · Sep 24, 2026

  Piezoelectricity is a key phenomenon in solid-state physics and has significant technological relevance. In teaching, however, it is often treated either without a historical context or an explicit link to the microscopic crystal structure,…

• Anisotropic Magnetic and Transport Properties of RAlGe (R = Y, Gd-Tm, Lu)
  Tyler J. Slade, Lin-Lin Wang, Sergey L. Bud'ko, Paul C. Canfield · arXiv · Sep 24, 2026

  We grew single crystals of the RAlGe family for R = Y, Gd-Tm, Lu and characterized them with powder X-ray diffraction, temperature dependent specific heat measurements as well as temperature and field dependent resistance and magnetization …

• X2SBench: an open benchmark for evaluating crystal structure determination from powder diffraction
  Zhiyuan Gao, Juncheng Xiao, Shuchen Pu, Qi Li et al. · arXiv · Sep 24, 2026

  Progress towards practical powder X-ray diffraction (PXRD) structure determination requires evaluation beyond small crystals and idealized patterns. X2SBench combines 152,587 simulated structure-pattern pairs with 591 curated measurements, …

• Topology-Stratified Materials Discovery with A Flow-Based Generative Model
  Jingyi Zhou, Oyshee Chowdhury, Noah Oyeniran, Chongze Hu · arXiv · Sep 22, 2026

  Accurate generation of crystal structures is the foundation to the discovery of high-performance materials for extreme-environment applications, such as aerospace, additive manufacturing, and fusion energy systems. Although generative model…