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11 papers in the last four weeks, down 8% on the four weeks before. 0.1% of all new papers.

Jul 13Week of Sep 28

Latest papers 176

Jul 9, 2026cs.CE

Impedance-Guided Programmable Transmission of Localized Deformation in Modular Soft Metamaterials

Soft metamaterials provide a promising platform for robotics, biomedical devices, and flexible electronics. The localized mechanical responses by nonuniform excitation are ubiquitous in soft materials, yet their controlled transmission across assemblies remains largely overlooked in metamaterial design, which critically constrains nontrivial functionalities with end-to-end and long-range deformation transmission. Here, we introduce an impedance-guided design framework that enables programmable transmission of localized deformation in modular soft metamaterials, achieving behaviors unattainable by intuitive design. By establishing a nonlinear model considering position-dependent interactions and integrating the concept of mechanical impedance within metamaterials, we regulate assembly-level transmission solely through unit-cell topology optimization. The resulting framework enables effective synthesis of module families, allowing both homogeneous and heterogeneous assemblies to be custom-built with markedly enhanced transmission characteristics. Leveraging the highly combinatorial and extensible design space, we physically realize diverse on-demand displacement manipulation architectures, including obstacle-bypassing modular soft-metamaterial assemblies, defect-tolerant soft gripping, and embodied signal processing. Beyond deformation programming, the reconfigurability and reassemblability of these soft modules can embed electric logic signals, enabling energy-efficient and low-latency information processing through compliant-switch-controlled mechanical LED displays and wearable finger-motion-sensing controllers. Our method provides fundamental insights into localized deformation transmission in modular soft metamaterials and establishes a scalable route toward embodied-intelligence material systems, particularly for soft-metamaterial-centric actuation, sensing, and collective computing.

Weiyun Xu, Daewon Hong, Zhi Zhao +2

Department of Civil and Environmental Engineering, University of Illinois Urbana-Champaign, Urbana, IL 61801, USA. · Department of Mechanical Engineering, University of Illinois Urbana-Champaign, Urbana, IL 61801, USA. · National Center for Supercomputing Applications, Urbana, IL 61801, USA.

Materials Science Impedance Control

Jul 9, 2026cs.LG

MatBind: A Shared Embedding Space for Multimodal Materials Characterization

Fully characterizing a crystalline material requires integrating heterogeneous data sources -- atomic structures, diffraction patterns, electronic density of states, and natural language -- each of which captures a different facet of the same physical object. In practice, however, these modalities are stored and analyzed in isolation, making it difficult to relate or query materials across representational boundaries. We present MatBind, a contrastive learning framework that aligns four materials modalities -- crystal structure, powder X-ray diffraction (pXRD) simulated from structures, density of states (DOS), and text -- into a unified embedding space using crystal structure as the central physical anchor. The framework induces alignment between modalities never explicitly paired during training, enabling emergent zero-shot cross-modal retrieval as a direct consequence of the shared representation. The learned embedding space organizes materials according to physically meaningful properties without explicit supervision, and retrieval performance improves systematically when modalities are combined at query time. These results demonstrate that treating heterogeneous materials data as complementary projections of a single physical reality, rather than as isolated data sources, is not a practical choice but is consistent with the underlying physics.

Le Yang, Anoop K. Chandran, Jona Östreicher +8

Institute for Advanced Simulations · Institute for Advanced Simulations (IAS-9), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany · Jülich Supercomputing Centre, Forschungszentrum Jülich +15

Cross-Modal Alignment Multimodal Embedding Cross-Modal Retrieval Materials Science Multimodal Contrastive Learning

Jul 8, 2026cond-mat.mtrl-sci

Bayesian Optimization of Genetic Algorithm Hyperparameters in a Multi-Fidelity Framework for Efficient Lattice Material Design

This study presents a multi-fidelity framework for the systematic optimization of genetic algorithm (GA) hyperparameters. The framework integrates three fidelity levels: high-fidelity Fast Fourier Transform (FFT) homogenization for validation, a medium-fidelity 3D convolutional neural network surrogate for rapid property evaluation, and a low-fidelity Gaussian process (GP) surrogate within a Bayesian optimization (BO) framework to guide the hyperparameter search. Various acquisition functions are evaluated, with logNEI achieving the best performance by effectively accounting for the noise inherent in GA evaluations. The proposed framework identifies hyperparameter configurations that enable a 25-generation GA run to achieve elastic modulus values comparable to those obtained in a full 75-generation optimization. Furthermore, introducing a penalized BO objective significantly reduces the number of required lattices with only minor decreases in absolute achieved elastic modulus, revealing a practical trade-off between performance and the number of structures that must be evaluated. High-fidelity FFT validation verifies the effectiveness of the surrogate-driven optimization strategy. The optimized hyperparameters allow for rapid convergence, eliminate the need for lattice mutation, and reduce the overall computational cost by 24% (from 225 to 171 hours) while preserving mechanical performance. These results demonstrate the potential of multi-fidelity optimization as an efficient and practical approach for GA hyperparameter tuning and future experimental lattice design studies.

Sergei Zorkaltsev, Maciej Haranczyk, Christina Schenk

1IMDEA Materials Institute, Eric Kandel 2, Getafe, 28906, Madrid, Spain. · Department of Materials Science and Engineering and Chemical Engineering, Universidad Carlos III de Madrid, Av. Universidad 90, Leganes, 28911, Madrid, Spain.

Multi-Fidelity Optimization Bayesian Optimization Materials Science Hyperparameter Optimization Genetic Algorithms

Jul 6, 2026cs.LG

A Physics-Regulated Neural Framework for Learning 3D Grain Growth Dynamics

Grain growth is governed by the reduction in grain boundary energy and exhibits well-established statistical scaling laws. Developing data-driven surrogates that preserve these physical invariants while remaining computationally scalable remains challenging, especially in 3D. We present 3D-PRIMME (Physics-Regulated Interpretable Machine Learning for Microstructure Evolution) for learning three-dimensional grain growth dynamics. The model is trained using only two consecutive time steps yet accurately reproduces the linear coarsening law and preserves topological statistics over extended time scales. Despite being trained on a

100^3

grid points with 512 grains, the learned evolution operator is applied to domains up to

1024^3

grid points with 550000 grains without retraining, maintaining consistent kinetics and grain topology across orders-of-magnitude increases in system size. These results demonstrate that 3D-PRIMME learns a scale-independent and temporally stable local evolution rule, enabling efficient and robust large-scale surrogate prediction of 3D microstructure evolution.

Zhihui Tian, Kang Yang, Michael Tonks +2

Department of Electrical and Computer Engineering, University of Florida, Gainesville, FL, USA · Department of Materials Science Engineering, University of Florida, Gainesville, FL, USA · Department of Materials Science Engineering, University of Florida, Carnegie Mellon University, Pittsburgh, PA, USA

Neural Surrogate Modeling Materials Science Physics-Informed ML

Jul 3, 2026cs.NE

SeqGPT: A Constrained Transformer Agent for the Inverse Designof Multi-Panel Composite Structures

Optimizing composite stacking sequences to match continuous targets (e.g., Lamination or Buckling Parameters) with discrete manufacturing constraints represents a challenging combinatorial inverse problem that regularly occurs in composite design especially when numerical optimization approaches are used (bi-step, bi-level configurations). In multipanel configurations, this complexity is further intensified by blending, a global compatibility/continuity requirement between the different panel stackings. This study presents SeqGPT, a conditional Transformer agent developed to replace computationally expensive iterative methods. To ensure both global continuity and manufacturing feasibility by construction, we implemented a hybrid neurosymbolic decoding strategy. SeqGPT predicts a conditional distribution that guides a Constrained Beam Search, where any branch violating blending rules is strictly pruned. Numerical experiments on the 18-panel horseshoe benchmark demonstrate that SeqGPT generates solutions near-instantaneously with buckling performance comparable to evolutionary methods, offering a significant speed-up compared to the state of the art.

Driss Chraibi, Alejandro García Pis, Stéphane Grihon +1

Toulouse INP · Airbus Operations SAS, Toulouse, France · IRIT +1

Materials Science Neural Combinatorial Optimization Inverse Design

Jul 3, 2026cs.CV

MatPhaseBench: A Semantics-Guided Benchmark for Materials Phase Diagrams Understanding

Materials phase diagrams are a core knowledge representation in materials science, encoding temperature,composition, phase stability, and phase transformation pathways, with their full understanding requiring thermodynamic mechanism analysis and scientific reasoning. Although VLMs have shown promise in scientific image understanding, their systematic evaluation on such logically complex images demanding deep mechanistic interpretation remains limited, and phase diagrams provide a challenging testbed for this purpose. We introduce MatPhaseBench, a high-quality, high-reliability benchmark for complex scientific image understanding, focused on materials phase diagrams. MatPhaseBench is constructed from 3681 papers in classical materials science journals, from which 200 high-quality diagram-text pairs were selected, covering 189 material systems and 70 elements. The benchmark has three key features: (1)targeting complex scientific image understanding-it moves beyond simple objective tests to open-ended tasks requiring deep comprehension; (2)comprehensive image-text alignment-semantic information associated with images is fully preserved during literature mining and matching; (3) high-quality human-supervised text acquisition-all descriptions undergo strict manual validation. Experimental results show that current VLMs remain substantially behind expert-level understanding: they are largely limited to surface visual perception, lack deep reasoning grounded in thermodynamic mechanisms, have limited domain awareness and expert analytical experience, and perform poorly in distinguishing fine-grained differences in composite or multi-diagram settings. Overall, MatPhaseBench constitutes a challenging research-grade benchmark, providing a foundational platform for complex scientific image understanding, phase diagram analysis, and trustworthy multi-modal AI in science.

Hanwen Wang, Sihan Liang, Zhiwei Liu +4

Computer Network Information Center, Chinese Academy of Sciences University of Chinese Academy of Sciences Beijing, China · University of Manchester Manchester, UK · Institute of Metal Research, Chinese Academy of Sciences Shenyang, China +1

VLM Evaluation AI for Science Phase Transitions Materials Science

Jul 1, 2026cs.AI

Graph-Native Reinforcement Learning Enables Traceable Scientific Hypothesis Generation through Conceptual Recombination

Accelerating materials discovery requires AI systems that can generate scientifically valid hypotheses through multi-step, domain-grounded reasoning. Standard large language models often produce fluent but weakly traceable responses to open-ended materials design problems, making it difficult to determine whether final answers are supported by coherent intermediate reasoning. We develop Graph-PRefLexOR, a family of graph-native reasoning models fine-tuned with Group Relative Policy Optimization (GRPO) to organize reasoning into explicit phases for mechanism exploration, graph construction, pattern extraction, and hypothesis synthesis. This design links neural language generation with symbolic relational structure, enabling causal connections to be constructed, inspected, and reused. On 100 open-ended questions from materials science and mechanics literature, Graph-PRefLexOR achieves 40-65% improvements over corresponding base models, with the largest gains in reasoning traceability. Embedding analyses show broader semantic exploration and approximately 2-3 times greater semantic diversity than baselines. Semantic backtracking and layer-wise hidden-state analyses further show stronger alignment between structured reasoning and final answers. Finally, test-time graph expansion reveals that additional compute primarily increases long-range conceptual recombination within a bounded semantic space, rather than simply expanding semantic coverage. These results establish graph-native reinforcement learning as a pathway toward interpretable AI systems for scientific hypothesis generation in materials design and other scientific applications.

Subhadeep Pal, Shashwat Sourav, Tirthankar Ghosal +1

Department of Civil and Environmental Engineering MASSACHUSETTS INSTITUTE OF TECHNOLOGY Cambridge, MA, USA · Department of Physics Washington University in St. Louis St. Louis, MO, USA · Computing and Computational Sciences Directorate Oak Ridge National Laboratory Oak Ridge, TN, USA +3

LLM Reasoning with Graphs RL for Language Model Reasoning Scientific Hypothesis Generation Materials Science Neuro-Symbolic Reasoning Large Language Model-Guided Scientific Discovery

Jun 30, 2026cond-mat.mtrl-sci

From Materials Database to Materials Bank: Assetizing Data for AI Driven Materials Innovation

Driven by high-throughput experimentation, computational modeling, and artificial intelligence (AI), materials data has expanded at an unprecedented rate. Conventional materials databases function only as passive repositories, archiving raw experimental records indiscriminately including both successful and failed data, without systematic value filtering or asset management. This creates a critical gap between massive data accumulation and actionable innovation, hindering the identification of high-potential materials and industrial translation. To address this bottleneck, we propose an industrialization-oriented Materials Bank, a dedicated valuefiltering and assetization layer that operates beyond traditional databases. It does not merely curate high-quality data but systematically elevates qualified candidates into standardized, upgradable materials assets via a multi-dimensional BankCard framework covering scientific validity, synthesis feasibility, application readiness, and industrial value. By unifying databases, AI models, automated experimentation, and multi-criteria assessment into a cohesive closed-loop ecosystem, the Materials Bank establishes a clear trajectory from data to knowledge, candidate, asset, and product. It serves not as an enhanced database or screening tool, but as a decision infrastructure bridging academic discovery and industrial demand, offering a scalable paradigm to accelerate AI-driven materials innovation and deliver tangible real-world impact.

Chenyao Ma, Di Zhang, Weibo Gong +9

Suzhou MatSource Technology Co., Ltd., Suzhou 215000, Jiangsu, China. · Advanced Institute for Materials Research (WPI-AIMR), Tohoku University, Sendai 980-8577, Japan · Frontier Research Institute for Interdisciplinary Sciences (FRIS), Tohoku University, Sendai, 980-8577, Japan +2

AI-Assisted Decision Making Materials Science

Jun 30, 2026cs.CV

Hybrid Unet-Transformer Model for Generating Stress and Strain Fields from Composite Geometrics

Accurate prediction of stress and strain fields in hierarchical composite microstructures is critical for physics-informed material design, yet conventional finite element method (FEM) simulations are computationally prohibitive at scale, requiring minutes to days per evaluation. In this work, we propose a hybrid UNet-Transformer architecture that predicts complex mechanical field distributions directly from composite microstructure geometry images, serving as an efficient surrogate for FEM across ten distinct stress and strain field types spanning diverse two-phase composite configurations including square, hexagonal, and triangular tessellations, multiple boundary conditions, and high-resolution geometries. Results demonstrate that the proposed architecture achieves strong predictive performance across the majority of subdatasets, with peak accuracy on periodic tessellation geometries reaching R2=0.9991, SSIM=0.9936, and MAE=0.0050 on the boundary condition subdataset and the triangular tessellation subdataset respectively. Across six of the eight evaluated subdatasets, MAE remains below 0.05 on the normalized [0,1] pixel scale. Encoder attention analysis via Grad-CAM and Grad-CAM++ confirms that the model develops physically meaningful internal representations, localizing attention at mechanically critical regions including phase boundaries, ligament junctions, and indenter contact zones without explicit structural supervision. Performance degrades on irregular square-grid geometries with sparse soft-phase inclusions, with the S11 normal stress subdataset yielding R2=0.7735 and SSIM=0.7126, consistent with the known limitation of smooth-loss image translation models in reproducing sharp stress discontinuities.

Shrey Patel

University of Maryland-College Park United States of America

Neural Surrogate Modeling Hybrid CNN-Transformer Architectures Structural Mechanics Materials Science

Jun 29, 2026cs.CV

Unlocking the Visual Record of Materials Science: A Large-Scale Multimodal Dataset from Scientific Literature

The materials science literature encodes decades of experimental knowledge in figures, yet this visual record remains locked away and inaccessible to AI at scale. The core difficulty is structural: most scientific figures are compound, with a single caption describing multiple sub-panels simultaneously, making direct image-text pairing unreliable. We present MatMMExtract, an end-to-end open-source pipeline that resolves this by decomposing compound figures into individual sub-panels and generating structured, grounded annotations using a large language model guided by a curated materials science taxonomy. Applied to 14,810 open-access articles, MatMMExtract produces MatSciFig; 391,606 panel-level image-text pairs from 180,571 figures, each annotated with a sub-caption, a two-level visualisation category spanning 19 classes and over 100 subtypes, and a scientific summary. To enable accurate panel localisation, we introduce MaterialScope, a domain-specific detection dataset of 2,811 manually annotated materials science figures, on which a fine-tuned YOLO12-m detector achieves mAP_50 of 0.9227. Among six benchmarked language models, Gemini 3.1 Flash Lite delivers the best cost-quality trade-off for annotation generation, with 82% of outputs rated good and a hallucination rate of 4.8%. A dual-encoder retrieval baseline on MatSciFig achieves a 4.4 times improvement in R@1 over zero-shot CLIP, demonstrating the dataset's immediate utility for vision-language learning. All resources are released openly to the community.

Subham Ghosh, Shubham Tiwari, Mohammad Ibrahim +1

Mehta Family School of Data Science and Artificial Intelligence Indian Institute of Technology Roorkee, Uttarakhand, India-247667 · Department of Metallurgical and Materials Engineering Indian Institute of Technology Roorkee, Uttarakhand, India-247667

LLM-Assisted Annotation Materials Science

Jun 27, 2026cs.LG

On Surrogate Modeling of Static Response of AM Short-Fiber Thermoplastics Using Graph Neural Networks

Short-fiber thermoplastic (SFT) composites are increasingly employed in lightweight aerospace and automotive structures owing to their favorable strength-to-weight ratio, high production rates, and recyclability. Unlike continuous-fiber systems, the mechanical response of SFTs is governed by mesoscale interactions among fiber orientation, spatial clustering, and manufacturing-induced porosity. These features exhibit significant spatial variability in manufactured components and influence stiffness, damage initiation, and nonlinear deformation. Although mesoscale finite element (FE) models can resolve such heterogeneity, their application to realistic three-dimensional microstructures remains computationally intractable. A data-driven surrogate framework is proposed to predict the mechanical behavior of additively manufactured, compression-molded (AM-CM) SFTs. Microstructures reconstructed from micro-computed tomography data were discretized into Voronoi-based cells representing distinct fiber-interaction neighborhoods. Each cell was homogenized via nonlinear FE simulations incorporating matrix damage, and the resulting stress-strain responses trained a hybrid Graph Neural Network-Long Short-Term Memory (GNN-LSTM) architecture encoding microstructural topology and history-dependent mechanical evolution. The surrogate accurately predicts stiffness and stress-strain behavior of unseen microstructures, achieving

R^2\approx 0.98

relative to high-fidelity FE simulations with over two orders-of-magnitude reduction in computational cost. Coupling the framework with experimentally calibrated damage laws demonstrates that fiber orientation, clustering, and porosity collectively govern local effective stiffness. The approach provides a physics-informed, data-efficient pathway to identify mechanically weak microstructural cells and accelerate digital-twin development for SFT components.

Pharindra Pathak, Vipin Kumar, Trenton M. Ricks +2

Auburn University, Oakridge National Lab, NASA Glenn Research Center, Auburn University, Auburn University · Graduate Student, Department of Aerospace Engineering, Auburn University, Auburn, AL · Sr. R&D Staff Member, Manufacturing Science Division, ORNL, Knoxville, TN +3

Neural Surrogate Modeling Structural Mechanics Materials Property Prediction Materials Science

Jun 22, 2026cs.RO

A Reduced Order Model for Emergent Mechanics in Woven Systems

Woven structures exhibit rich mechanical behaviors including anisotropic stiffness, shear-induced locking, and crimp interchange that emerge purely from the geometric arrangement of individual weavers rather than from constituent material properties. Existing models either homogenize these interactions or resolve them at prohibitive computational cost. We introduce a reduced-order model that bridges this gap by representing individual weaver interactions through a system of nodes and four physically interpretable stiffness elements capturing axial deformation, in-plane uncrimping, inter-weaver shear, and frictional slip. Eigenvalue analysis of the unit cell confirms that the lowest-energy deformation modes correspond directly to known weave-specific phenomena, and that each element is necessary for a complete kinematic and mechanistic description. Element stiffness parameters are calibrated against empirical three-point bending and shear data, achieving agreement within 5% across varied weaver widths and spacings. The validated model is then applied to demonstrate capabilities beyond the reach of continuum approaches including: the emergent Poisson's response arising from crimp interchange, stepwise force reduction during progressive weaver pullout, stress localization under three distinct tearing configurations, and programmable mechanical anisotropy through spatially graded weaver stiffness. The physical transparency and computational efficiency of the framework position it as a practical tool for the analysis and design of woven architected materials with programmable mechanical response.

Anvay A. Pradhan, Evgueni T. Filipov, Talia Y. Moore

Department of Mechanical Engineering, University of Michigan, Ann Arbor, Michigan, 48109, USA · Department of Civil and Environmental Engineering, University of Michigan, Ann Arbor, Michigan, 48109, USA · Department of Robotics, University of Michigan, Ann Arbor, Michigan, 48109, USA +1

Structural Mechanics Materials Science Reduced-Order Modeling Computational Materials Science

Jun 21, 2026cs.CE

Deep material network for homogenization of piezoelectric composites

Piezoelectric composites are widely used in sensors, actuators, transducers, and energy-harvesting devices because their effective electromechanical performance can be tailored by combining constituent phases and microstructural architecture. However, conventional computational homogenization based on direct numerical simulation (DNS) is computationally expensive, particularly for multiscale simulations and material design tasks that require repeated homogenization analyses. To address this limitation, this work proposes a piezoelectric deep material network (PDMN) to efficiently homogenize two-phase piezoelectric composites. The proposed framework embeds the governing electromechanical homogenization relations directly into the network architecture, yielding a physics-informed, semi-analytical surrogate that explicitly captures the two-way coupling between the mechanical and electrical fields across constituent phases. The network is trained offline on linear electroelastic datasets and, through a fully coupled Newton--Raphson solution with a consistent electromechanical tangent, subsequently used for efficient online prediction under broader constitutive settings, including nonlinear electroelasticity and history-dependent responses. The framework is validated on two-phase composites of polyvinylidene fluoride (PVDF) and lithium niobate (LiNbO

_3

) with reversed phase arrangements under nonlinear electroelastic loading, and on a viscoelastic--piezoelectric composite exhibiting coupled stress relaxation. Numerical examples show that the proposed PDMN achieves high predictive accuracy while reducing the computational cost by more than three orders of magnitude compared with DNS. The proposed framework, therefore, provides an efficient and reliable surrogate for the multiscale analysis and design of piezoelectric composites.

Ting-Ju Wei, Yen-Ming Lu, Chuin-Shan Chen

Department of Civil Engineering National Taiwan University Taipei, Taiwan · Department of Civil Engineering Department of Materials Science and Engineering National Taiwan University Taipei, Taiwan

Neural Surrogate Modeling Materials Science Physics-Informed ML Computational Materials Science

Jun 21, 2026cs.AI

ARIA: A Causal-Aware Framework for Rescuing LLM Reasoning in Trustworthy Materials Discovery

Generative models have revolutionized the process of materials discovery, yet they often fail to satisfy underlying physical causality. Through an analysis of Large Language Models (LLMs) augmented with knowledge graphs derived from current literature, we uncover a phenomenon termed contextual tunneling, where models "over-anchor" on narrow, retrieved evidence while suppressing global physical reasoning. To address this problem, we introduce ARIA, a causal-aware framework that conditions knowledge use on mechanistic completeness. ARIA routes each query through a three-tier cascade: (i) direct causal reasoning when complete evidence chains of Process-Structure-Property (PSP) are available, (ii) physics-informed analogical transfer for sparse or novel material systems, and (iii) explicit parametric fallback when external evidence is incomplete. As a proof of concept, we construct a Knowledge Graph (KG) containing 2,839 extracted PSP relations from peer-reviewed articles in the materials literature and evaluate ARIA on forward prediction and inverse design tasks for two-dimensional (2D) materials. ARIA mitigates contextual tunneling, improves over unaugmented and naive KG-augmented baselines, and provides further gains when an online literature search is used for evidence enrichment. Crucially, ARIA produces auditable causal traces, enabling physically grounded and trustworthy AI-assisted materials discovery.

Yi Cao, Liaoyaqi Wang, Jieneng Chen +3

Knowledge Augmentation for Language Models Materials Property Prediction Causal Reasoning in Language Models Materials Science Large Language Model-Guided Scientific Discovery Inverse Design

Jun 20, 2026cs.CV

Accurate identification and measurement of the precipitate area by two-stage deep neural networks in novel chromium-based alloys

The performance of advanced materials for extreme environments is underpinned by their microstructure, including the size and distribution of reinforcing phases. Chromium-based superalloys are a recently proposed alternative to conventional face-centred-cubic superalloys for high-temperature applications, such as Concentrated Solar Power, and their development requires efficient measurement of precipitate volume fraction and size distribution from electron microscopy images. Traditional fixed-threshold image processing is sensitive to background noise, generalises poorly across materials, and requires substantial manual measurement effort. To address these bottlenecks, this study proposes DT-SegNet, an end-to-end two-stage deep learning scheme based on YOLOv5 and SegFormer for object detection and segmentation in electron microscopy images. The approach combines the training efficiency of convolutional neural networks at the detection stage with the segmentation accuracy of a Vision Transformer. Numerical experiments show that DT-SegNet substantially outperforms state-of-the-art segmentation tools offered by Weka and ilastik across metrics including accuracy, precision, recall, and F1-score. The model provides a useful tool for alloy-development microstructure examinations and helps address the large datasets associated with high-throughput alloy development.

Zeyu Xia, Kan Ma, Sibo Cheng +7

Queensland University of Technology, Queensland 4000, Australia · School of Metallurgy and Materials, University of Birmingham, Birmingham B15 2SQ, United Kingdom. · Data Science Institute, Department of Computing, Imperial College London, London SW7 2AZ, United Kingdom. +4

Image Segmentation Materials Science Semantic Segmentation Microscopy Image Analysis

Jun 18, 2026cs.LG

Physics-Guided Fully Convolutional Spatiotemporal Learning Toward Digital-Twin-Enabled Microstructure Evolution Prediction

Understanding and predicting microstructure evolution is central to materials design, yet purely data-driven spatiotemporal learning models often suffer from limited physical consistency and degraded long-term prediction accuracy. In this work, we introduce a physics-guided fully convolutional spatiotemporal learning framework for microstructure evolution prediction. Unlike prior self-supervised approaches, the proposed method explicitly incorporates governing physical equations into the training objective, thereby encouraging the learned dynamics to remain consistent with known thermodynamic and kinetic laws. This physics-guided formulation improves predictive accuracy, long-horizon stability, and robustness across spatial resolutions and temporal prediction settings. Extensive experiments for spinodal decomposition demonstrate that incorporating physics-guided residual regularization leads to more faithful reproduction of microstructural morphology, statistics, and evolution trends compared with purely data-driven baselines. The proposed framework preserves the scalability and computational efficiency of fully convolutional architectures while bridging the gap between high-fidelity physics-based simulations and data-driven surrogate modeling, offering a reliable and efficient surrogate-modeling step toward digital-twin-enabled microstructure evolution prediction.

Michael Trimboli, Wenxi Liu, Xianqi Li

Department of Mathematics and Systems Engineering, Florida Institute of Technology, Melbourne, FL, 32901, USA

Neural Surrogate Modeling Materials Science Physics-Informed ML Convolutional Neural Networks

Jun 18, 2026physics.chem-ph

Empowering Polymeric Materials Discovery by Artificial Intelligence

Polymeric materials underpin modern technologies spanning energy storage, microelectronics, healthcare and sustainable manufacturing. Yet their rational design remains exceptionally challenging because material performance emerges from complex interactions among molecular composition, chain architecture, processing history and hierarchical structural evolution across multiple length and time scales. Consequently, polymer research has long relied on labor-intensive experimentation and fragmented modeling approaches, limiting both mechanistic understanding and innovation efficiency. Recent advances in data infrastructure, machine learning, large artificial intelligence (AI) models and laboratory automation are beginning to reshape this landscape. Rather than functioning as isolated tools, polymer databases, predictive models, AI agents and automated laboratories are increasingly converging into interconnected discovery ecosystems. As a result, the central challenge is shifting from improving predictive accuracy alone to enabling reliable decision-making, adaptive learning and seamless integration across computation, experimentation and scientific reasoning. We argue that polymer science is entering an era of autonomous discovery, in which data, simulation, reasoning and experimentation operate within self-improving feedback loops that continuously generate hypotheses, design materials, execute experiments and refine predictive models. By unifying molecular design, process optimization, experimental validation and industrial translation, such autonomous ecosystems establish a more predictive, reproducible and scalable paradigm for polymer innovation, fundamentally transforming how polymer research is conducted.

Chenyao Ma, Linda Zhang, Yuheng Chen +29

Suzhou MatSource Technology Co., Ltd., Suzhou 215000, Jiangsu, China. · Advanced Institute for Materials Research (WPI-AIMR), Tohoku University, Sendai 980-8577, Japan. · Frontier Research Institute for Interdisciplinary Sciences (FRIS), Tohoku University, Sendai, 980-8577, Japan. +11

AI Agents for Scientific Discovery Materials Science Autonomous Scientific Discovery Autonomous Experimentation

Jun 17, 2026cond-mat.mtrl-sci

AdsMind: A Physics-Grounded Multi-Agent System for Self-Correcting Discovery of Adsorption Configurations on Heterogeneous Catalyst Surfaces

Identifying the lowest-energy surface-adsorbate configuration is critical for modeling heterogeneous catalysis, yet exhaustive exploration with ab initio calculations is computationally prohibitive. Machine-learning force fields (MLFFs) accelerate structural relaxation but leave the search over the vast configurational space a major bottleneck, and open-loop large language model (LLM) agents lack a physics-grounded feedback mechanism to correct erroneous initial guesses. We propose AdsMind (Adsorption configuration discovery with Machine intelligence and relaxation feedback), a closed-loop multi-agent framework that enables autonomous error correction through MLFF relaxation feedback. Across four LLM backends, AdsMind achieves consistently high search reliability, with success rates of 100% and 98.8% on the benchmarks AA20 and OCD-GMAE62. Relative to its single-pass (1-Shot) ablation it reduces cross-backend energy dispersion, and it uses only 4.11 and 4.67 MLFF relaxations per case, respectively -- an approximately 14-fold reduction over heuristic enumeration baselines. Density functional theory (DFT) validation using VASP/PBE on six representative AA20 systems shows that the reported open-loop Adsorb-Agent outputs exhibit qualitative adsorption-energy sign errors for molecular adsorbates, whereas AdsMind preserves the correct sign in all tested cases with closer quantitative agreement. AdsMind thus delivers reliability, self-reflection, and interpretability simultaneously, supporting more DFT-informed autonomous chemistry workflows.

Zongmin Zhang, Yuyang Lou, Bowen Zhang +6

Department of Computer Science and Engineering, Hong Kong University of Science and Technology, Jun Kowloon, Hong Kong 999077, China · Department of Chemistry, Hong Kong University of Science and Technology, Kowloon, Hong Kong 999077, China · Laboratory of Artificial Chemical Intelligence (LIAC), EPFL, Lausanne, Switzerland +2

Multi-Agent LLM Systems Materials Science Large Language Model-Guided Scientific Discovery

Jun 17, 2026cs.CV

Automatic ply-specific analyses of CFRP micrographs using shortest-path-based ply distinction

We present an automated approach to distinguish between ply instances in semantic segmentation masks of high-resolution carbon-fiber reinforced polymer micrographs. Interpreting the segmentation mask as a graph with pixels as vertices, enables us to use a shortest-path algorithm yielding the ply-separating paths. Thereby, we bridge the gap between semantic segmentation and ply instance segmentation using global information. We successfully apply our approach on high-resolution micrographs featuring a broad range of characteristics like artificially added gaps in single or multiple plies, different stacking sequences and ply traversing cracks. Assigning each fiber pixel to a ply based on the calculated paths, allows for a comprehensive, quantitative ply analysis with respect to its microstructural properties like the local fiber volume fraction as well as locally resolved ply and interleaf layer thickness. These insights help to reveal manufacturing-induced inhomogeneities, draw conclusions on manufacturing parameters and link mechanical properties to underlying microstructural imperfections.

Jonas Naumann, Jonas P. Appels, Julius Biermann +3

Image Segmentation Instance Segmentation Materials Science Microscopy Image Analysis

Jun 16, 2026cs.LG

Toward Controllable Catalyst Inverse Design via Large-Scale Autoregressive Pretraining

Inverse design of heterogeneous catalysts remains challenging because catalyst surfaces exhibit substantial structural complexity with coupled surface-adsorbate interactions across a vast chemical space that is difficult to explore efficiently through conventional screening alone. Although machine learning-based high-throughput screening has accelerated catalyst discovery, its efficiency inevitably declines as the search space grows, motivating the development of generative models that can directly construct catalysts with target properties. Here, we present a conditional catalyst generative model based on the Generative Pretrained Transformer architecture with a numerical embedding layer that enables the generation of catalyst structures conditioned on both categorical and continuous properties within a single autoregressive framework. The model was pretrained on 133 million catalyst structures and subsequently fine-tuned on approximately 460,000 optimized structures with associated categorical properties and binding energies for conditional generation. The resulting model achieved 98% structural validity, 95% optimization validity, and high categorical condition fidelity, with a 93 % joint match rate for adsorbate type and composition. For binding energy conditioning, the match rate of approximately 20% represents a four-fold improvement over the baseline training distribution, and the generated distributions shift systematically toward the target values, enabling a 1.5 to 4-fold improvement in screening efficiency for reaction-targeted catalyst discovery without additional fine-tuning. These results show that large-scale autoregressive pre-training, combined with explicit property conditioning, provides a practical route toward controllable catalyst generation and accelerated catalysts discovery.

Dong Hyeon Mok, Jonggeol Na, Seoin Back

Department of Chemical and Biomolecular Engineering, Institute of Emergent Materials, Sogang University, Seoul 04107, Republic of Korea · Department of Chemical Engineering and Materials Science, Ewha Womans University, Seoul 03760, Republic of Korea · Department of Chemical Engineering, Graduate Program in System Health Science and Engineering, Ewha Womans University, Seoul, 03760, Republic of Korea +4

Materials Science Autoregressive Generation Conditional Generative Modeling Inverse Design

Jun 14, 2026cond-mat.mtrl-sci

NIMO: A Software Platform for Closed-Loop Materials Exploration with Diverse AI Algorithms

Self-driving laboratories (SDLs), where artificial intelligence proposes subsequent experiments and robotic systems execute them, are rapidly becoming the vanguard of materials discovery. A critical bottleneck, however, lies in seamlessly bridging diverse AI algorithms tailored for specific exploration goals with the heterogeneous robotic hardware found across different laboratories. Here, we present NIMO, an open-source software platform designed to dissolve this barrier through three core paradigms: a modular AI-robot decoupling mediated via simple CSV file exchange, a discrete candidate-pool architecture that seamlessly absorbs domain knowledge, and a unified Python interface pre-loaded with twelve distinct AI algorithms. In this Perspective, we review the operational principles of each algorithm alongside six diverse SDL implementations driven by NIMO, covering electrolyte discovery, organic synthesis, thin-film exploration, fuel-cell process informatics, coffee-ring phase exploration, and legacy liquid-handling automation. One of these also demonstrates NIMO's seamless interoperability with the IvoryOS orchestration framework. To democratize autonomous science, we also introduce a no-code desktop application that enables intuitive, human-in-the-loop exploration for non-programmers. NIMO is freely available at https://github.com/NIMS-DA/nimo, offering a versatile, plug-and-play foundation to accelerate autonomous materials exploration across diverse experimental landscapes.

Ryo Tamura, Naruki Yoshikawa, Koji Tsuda +1

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 · Center for Green Research on Energy and Environmental Materials, National Institute for Material Science, 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan

Materials Science Scientific Workflow Automation Autonomous Experimentation

Jun 13, 2026cs.RO

Design and Fabrication of a Spin Coater with In-Situ Optical Measurement for Soft Thin Films

Spin coating is widely used for fabrication of thin polymer and elastomer films, yet reliable thickness verification of highly compliant materials remains challenging due to deformation from contact-based measurements and the cost and complexity of conventional optical metrology. Accurate thickness control is especially critical in soft elastomer applications such as dielectric elastomer actuators (DEAs), where mechanical and functional performance scales strongly with film thickness. This work presents a low-cost, primarily 3D-printed benchtop spin coater with an integrated, minimally deforming optical thickness measurement system for soft-film fabrication workflows. The system is designed to manufacture films between 50 and 300 microns thick with repeatability within 10 microns. Thickness is measured in-situ by tracking displacement of a reflected laser beam via quadrant photodetector, avoiding significant deformation. Optical geometry, sensor linearity constraints, and structural validation via finite element analysis are discussed. Experimental validation using calibrated metal shims demonstrated a thickness resolution of 3.6-3.7 microns and best-case measurement repeatability of 13 microns (95 percent confidence interval). The platform repeatably produced silicone films within 9 microns of target thickness, demonstrating that accessible optical metrology can be integrated into a low-cost spin coating system for practical, thickness-controlled fabrication of compliant thin films without specialized industrial instrumentation.

Daniel Gliksberg, Jiajie Qiu, Jun Suzuki +1

Mechanical Engineering Massachusetts Institute of Technology Cambridge, MA, US · The Japan Steel Works, LTD. Shinagawa, Tokyo, Japan

Materials Science

Jun 12, 2026cs.CE

CANN-EUCLID: unsupervised constitutive artificial neural network model discovery from full-field data

Constitutive artificial neural networks (CANNs) provide interpretable material model discovery, but have so far been used in stress-supervised settings based on apparent stress-strain data from homogeneous tests. Because each test samples only a narrow loading path and provides homogenized rather than local stress information, robust discovery typically requires multiple loading modes to constrain the multidimensional response. This is challenging for soft biological tissues, where repeated testing, damage, and sample variability limit reliable information from a single specimen. Here, we combine CANNs with the stress-unsupervised full-field discovery framework EUCLID to identify sparse hyperelastic laws directly from displacement fields and reaction forces in one heterogeneity-inducing loading case. CANN-EUCLID minimizes equilibrium imbalance with sparsity-promoting regularization selecting compact active terms, without local stress measurements or a prescribed law. We evaluate the approach on isotropic and anisotropic benchmarks with prescribed ground-truth laws. When the ground truth is representable by the chosen CANN basis, our method recovers the correct terms with near-exact accuracy, including exponential terms with embedded parameters. When it is not contained in the basis, the method retains shared terms and approximates missing contributions using available basis functions. Generalization depends strongly on sampled deformation states: exponential strain-stiffening terms can be recovered accurately when sufficiently probed, but can produce large extrapolation errors when the stiffening regime lies outside the sampled domain. Forward FE validation simulations show that the discovered behavior accurately replicates the ground truth. These results establish stress-unsupervised CANN discovery as a promising framework for interpretable full-field constitutive model identification.

Benjamin Alheit, Siddhant Kumar, Mathias Peirlinck

Department of BioMechanical Engineering, Faculty of Mechanical Engineering, Delft University of Technology · Department of Material Science Engineering, Faculty of Mechanical Engineering, Delft University of Technology

Hyperelasticity Materials Science

Jun 12, 2026cond-mat.mtrl-sci

A Multi-Level Architecture for Reusable Materials Ontologies -- The OntoCrafter Ceramics Ontology (OCO) as Reference Implementation

The Materials Science and Engineering ontology landscape is fragmented along multiple axes simultaneously. Horizontally: a recent survey identified 94 ontologies of which over 40 are structurally incompatible; each new application domain -- ceramics, polymers, batteries, smart materials -- typically restarts ontology design from scratch. Vertically: EU regulation (CSRD, CSDDD, PPWR, CBAM, R2R, AI Act, ESPR) forces material, manufacturing, supply-chain, and lifecycle data into integrated digital product passports, leaving ontologies that only address horizontal fragmentation incomplete for any contemporary consumer. And mechanistically: a vocabulary that records that BNT-BT has

d_{33} \approx 580

pC/N stores a fact but cannot surface why -- Bi-6s

^2

lone-pair stereo-activity, anomalous Born effective charges, soft modes, defect chemistry -- without a systematic explanation skeleton. We propose a multi-level modular architecture with two independent classification axes -- level of abstraction (L0 bridges, L1 material-agnostic laboratory-notebook, L2 material-class-specific, L3 categorical reasoning) and consumer audience (material vs. compliance) -- in which the material-specific level is internally organised by a seven-tier mechanistic-explanation skeleton (Symmetry, Energy/DFT, Thermo/CALPHAD, Kinetics, Microstructure, Defect chemistry, Bonding) applicable to any crystalline ionic oxide. The level-and-audience modularity dissolves the horizontal fragmentation, the compliance audience absorbs the vertical regulation pressure, and the seven-tier organisation of Level 2 delivers the mechanistic explanation depth. We instantiate the architecture as the OntoCrafter Ceramics Ontology (OCO v0.94): 5,196 classes across 44 modules; 167,348 OWL axioms (40,454 logical); 1,674 properties; 829 cross-ontology bridge mappings; 1,172 SHACL shapes; 163 published competency questions.

Thomas Pannek, Wolfgang Grond

Numberland — Dr. Wolfgang Grond, Lohfeld 20, 95326, Kulmbach, Germany

Materials Science

Jun 12, 2026cs.LG

LapidaryEngine: Fully Conversational Crystal Generation

The emergence of Large Language Models (LLMs) has inspired the vision of generating bespoke crystal materials directly from natural-language instructions, enabling users to design materials through intuitive, conversational interaction. Existing text-to-crystal generative models represent important early steps toward this goal, but they suffer from two critical limitations: (i) restricted input formats that require highly structured descriptions (e.g., chemical formulas), and (ii) one-directional generation, where models can map text to crystal but cannot perform the inverse. These limitations prevent fully conversational workflows and hinder alignment with users' inherently ambiguous and evolving desiderata. We address these challenges with LapidaryEngine, the first model to support fully conversational crystal generation. LapidaryEngine accepts free-form natural-language requests and performs iterative refinement and editing in a dialogue-like manner. The key innovation is a pivot representation, a third, intermediate form that enables bidirectional translation between text and crystal structures despite the absence of direct paired datasets. Leveraging this pivot allows robust interpretation of user feedback and precise structural control. We demonstrate LapidaryEngine across diverse tasks, including insulator discovery, stability optimization, compositional modification, and structural editing, showcasing its ability to align generated materials with user intent in an interactive manner.

Yusei Ito, Yuta Suzuki, Tomoya Murata +1

Lattice Lab, Toyota Motor Corporation

Materials Science Crystal Structure Generation

Jun 11, 2026cond-mat.mtrl-sci

Closed-loop discovery of out-of-distribution processing protocols by evolutionary search and uncertainty-aware learning

Many materials and chemical systems exhibit history-dependent responses, where functional outcomes are governed not only by final-state variables but by the time-dependent sequence of fields, temperatures, or chemical potentials applied during operation. Discovering new processing protocols is therefore a high-dimensional search problem in which the control variable is an entire waveform or sample history, and conventional strategies either remain confined to conservative interpolative families or become prohibitively measurement intensive. Here, a closed-loop workflow is introduced that couples evolutionary search over a compact waveform representation with uncertainty-aware deep kernel learning to generate, rank, and experimentally validate candidate protocols. Applied to ferroelectric thin films, with the scanning-probe tip-bias waveform as the protocol and the nonlinear electromechanical response as the reward, the workflow discovers waveform families that enhance nonlinearity by de-aging the film. Spatially resolved before/after measurements show that the best-performing waveforms selectively activate pre-existing, weakly pinned domain-wall segments, whereas the worst drive long-range irreversible switching. This framework reframes protocol tuning as out-of-distribution discovery, generalizable to synthesis and annealing trajectories, battery formation protocols, and other high-dimensional control problems.

Yu Liu, Stanislav Udovenko, Ching-Che Lin +4

Department of Materials Science and Engineering, University of Tennessee, Knoxville, Tennessee 37996, USA · Materials Science and Engineering Department, Materials Research Institute, the Pennsylvania State University, University Park, Pennsylvania 16802, USA · Department of Materials Science and NanoEngineering, Rice University, Houston, TX 77005, USA +4

Materials Science Autonomous Experimentation

Jun 9, 2026cs.CV

IPSM-Bench: A New Intermediate Phase Segmentation Benchmark in Microstructure Images of Zinc-Based Absorbable Biomaterials

Zinc-based alloys are indispensable emerging absorbable metallic biomaterials, and their macroscopic performance is governed by microstructural characteristics. Intermediate phases-key microstructural constituents-are pivotal in regulating mechanical and functional properties. However, intermediate phase segmentation in zinc alloy microstructures faces formidable challenges: scarce annotated datasets, low contrast, difficulty detecting small targets, and heterogeneous morphologies. To this end, we construct IPSM-Bench, the largest high-quality dataset for zinc-alloy intermediate phase segmentation. Furthermore, we propose SCoP-SAM, a new Spatial Context Prior-guided SAM method that leverages the gradient structure and grayscale properties of intermediate phases to capture spatial context priors and incorporates them into the entire SAM encoding-decoding process, improving segmentation performance. Based on the proposed IPSM-Bench, we establish a new benchmark for intermediate phase segmentation to systematically evaluate state-of-the-art (SOTA) methods and advance research on zinc alloy microstructure analysis. Extensive experiments on IPSM-Bench and additional public alloy benchmarks demonstrate that our SCoP-SAM not only achieves SOTA performance for zinc-alloy intermediate phase segmentation but also generalizes remarkably well to other alloy scenarios.

Jinglin Xu, Shangyan Zhao, Jiabo Wang +5

School of Artificial Intelligence, University of Science and Technology Beijing, China · School of Materials Science and Engineering, University of Science and Technology Beijing, China · School of Big Data and Software Engineering, Chongqing University, China +3

Image Segmentation Materials Science Segment Anything Models

Jun 9, 2026cond-mat.dis-nn

Magnetic HIP-NN for spin dynamics in disordered itinerant magnets

We present a magnetic extension of the Hierarchically Interacting Particle Neural Network (HIP-NN) that enables large-scale simulations of electron-mediated spin dynamics in disordered itinerant magnets. The resulting magnetic HIP-NN (mHIP-NN) incorporates rotationally invariant spin correlations directly into hierarchical message-passing layers, enabling the network to learn emergent magnetic energy landscapes and effective local fields from coupled geometric-spin environments while preserving spin-rotation symmetry. As a benchmark application, we consider structurally disordered itinerant

s

-

d

exchange models in which the effective magnetic forces arise dynamically from the instantaneous electronic structure and are computationally prohibitive to evaluate using conventional exact-diagonalization-based approaches. We show that mHIP-NN accurately reproduces the local torques governing Landau-Lifshitz-Gilbert dynamics and faithfully captures the nonequilibrium evolution of spatial spin correlations following thermal quenches. Our results establish symmetry-aware hierarchical message-passing networks as an efficient and scalable framework for large-scale simulations of frustrated itinerant spin systems and nonequilibrium magnetic dynamics. More broadly, because the learned energy functional remains fully differentiable with respect to both atomic coordinates and spin variables, the framework also provides a natural foundation for spin-dependent interatomic potentials and coupled atom-spin dynamics.

Supriyo Ghosh, Yunhao Fan, Sheng Zhang +2

Department of Physics, University of Virginia, Charlottesville, Virginia 22904, USA · Department of Chemistry, University of Chicago, Chicago, IL 60637, USA · Theoretical Division and CNLS, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

Equivariant Neural Networks Message Passing Neural Networks Materials Science Computational Materials Science

Jun 8, 2026cond-mat.mtrl-sci

Context-Aware Deep Learning for Defect Classification in Atomic-Resolution STEM

Artificial intelligence is rapidly advancing materials characterization, yet most applications in electron microscopy rely solely on image contrast, overlooking the chemical and experimental context that shapes image formation. This limitation makes defect classification inherently ambiguous, as similar contrasts can arise from different materials or imaging conditions. Here we develop a context-aware learning framework that integrates image-derived contrast with metadata describing composition, beam energy, and detector geometry. Using a systematically constructed dataset of ~55 million simulated patches spanning 576 cases across 96 doped monolayer transition-metal dichalcogenides, we show that conditioning on contextual variables transforms defect classification from an ill-posed image-only task into a well-posed, physically grounded problem. The framework achieves over 98% accuracy on simulations and near-human agreement on experimental data, with a 94% reduction in posterior entropy. By emphasizing contextual grounding over architectural complexity, this approach links experimental image contrast to the underlying chemical and imaging conditions, supporting physically grounded defect assignments and a general pathway toward multimodal AI models for autonomous materials characterization.

Jiadong Dan, Cheng Zhang, Leyi Loh +5

Department of Biological Sciences, National University of Singapore, Singapore · Centre for BioImaging Sciences (CBIS), National University of Singapore, Singapore · Department of Materials Science and Engineering, City University of Hong Kong, China +5

Materials Science Multimodal Classification Microscopy Image Analysis

Jun 8, 2026cs.SD

Physics-Guided Sequence-Based Generative Framework for Acoustic Metamaterial Inverse Design

Acoustic metamaterial (AMM) inverse design is particularly challenging for broadband target responses due to acoustic dispersion: a structure that matches the desired response at one frequency may deviate at others, and modifying geometry to improve one sub-band often perturbs neighboring sub-bands. Yet existing broadband inverse-design approaches are either constrained by predefined templates, or rely on image representations that fail to preserve the geometric precision and structural connectivity required by acoustic structures. We present MetaSeq, a physics-guided, sequence-based generative framework for acoustic metamaterial inverse design. At its core, MetaSeq introduces a language that represents each AMM as a structured sequence, rather than as a pixel grid or fixed template. This representation preserves precise geometry, explicitly encodes connectivity, and casts inverse design as a sequence-to-sequence task from target response to structure sequence. MetaSeq further constructs a balanced, high-fidelity dataset with efficient calibration and complexity-based sampling. To address the one-to-many nature of inverse design, MetaSeq combines supervised pretraining with reinforcement learning fine-tuning guided by a physics-based solver and validity checker. Extensive evaluations against COMSOL and five baselines show that MetaSeq reduces response error by 45% over the best baseline.

Yijie Li, Jiahao Xu, Ching-Chih Tsao +2

National University of Singapore, Singapore · UT Austin USA

Materials Science Physics-Informed ML Inverse Design