Materials Science

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Materials science studies how a material’s composition, atomic and microstructure, and processing history shape properties such as strength, conductivity, stability, and catalytic activity. Researchers use machine-learning interatomic potentials and equivariant graph networks to approximate first-principles calculations, physics-informed surrogates to model mechanics and microstructure evolution, and generative models to propose crystals, polymers, and metamaterials. Bayesian active learning and autonomous laboratory systems help select experiments and refine candidates, while X-ray diffraction, microscopy, and synthesis benchmarks test predictions against measurements. A central challenge is ensuring that strong results on curated or simulated data generalize to new materials and real experiments while remaining physically valid, synthesizable, and reproducible.

Latest papers

306 papers43 papers in the last four weeks, up 65% on the four weeks before. 0.2% of all new papers.

May 24, 2026

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

Lipid nanoparticles (LNPs) are among the most clinically mature platforms for nucleic acid delivery, yet designing lipids that are both effective and biologically safe remains a major bottleneck. In practical screening, toxicity is a decision-level constraint: if a lipid is toxic, its efficiency prediction is clinically irrelevant. We propose LipoAgent, a safety-aware multi-agent LLM framework for lipid discovery. LipoAgent combines domain-specific finetuning with a conditional prediction objective that enforces toxicity as a prerequisite for efficiency prediction, and further improves reliability via multi-agent verification with lightweight human oversight when disagreement persists. Across multiple foundation models, LipoAgent achieves an average 32% relative improvement in mRNA transfection efficiency prediction compared with other reported models for lipid design. Wet-lab validation confirms that virtual screening rankings reliably translate to biological transfection outcomes. The code is publicly available at https://github.com/SAI-Lab-NYU/LipoAgent.git.

Leshu Li, An Lu, Haiyu Wang +5

New York University, USA · University of Illinois Chicago, USA

Multi-Agent LLM Systems Materials Science LLM Agent Training Drug Discovery

May 22, 2026

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

Lipid nanoparticles (LNPs) are efficient delivery systems for negatively charged nucleic acids. Their multi-component architecture yields a core-shell structure. Small-angle X-ray scattering (SAXS) is an important characterization technique for LNPs, but recovering internal structure and size distribution from SAXS is an inverse problem with non-unique solutions. Realistic models are often too expensive for systematic exploration. We introduce a machine-learning-accelerated, differentiable framework for SAXS analysis of heterogeneous, polydisperse LNPs. The forward model combines a core-shell particle with a Gaussian random-field interior, a neural surrogate for the monodisperse SAXS map, and a differentiable layer integrating over particle-size distributions. The surrogate reduces prediction cost by four orders of magnitude, while differentiability enables large-scale multi-start fitting and ensemble identifiability analysis. Applied to synthetic and experimental MC3 LNP data, the framework shows that near-identical SAXS fits can arise from distinct parameter modes, with the experimental fits dominated by a trade-off between size-distribution and interior-structure parameters.

Maria Bånkestad, Sandra Barman, Magnus Röding +11

RISE Research Institutes of Sweden, Division Digital Systems, Computer Science, Kista, Sweden · RISE Research Institutes of Sweden, Division Bioeconomy, Food Research and Innovation, Göteborg, Sweden · Sustainable Innovation & Transformational Excellence, Pharmaceutical Technology & Development, Operations, AstraZeneca Gothenburg, Mölndal, Sweden +5

Parameter Identifiability Materials Science Inverse Problems

May 22, 2026

Automatic-Differentiation-Enabled Finite Element Model Updating: Learning Constitutive Neural Networks from Structural Deformation Data

The identification of constitutive neural network models from heterogeneous full-field deformation data provides a robust alternative to traditional calibration methods based on homogeneous stress-strain experiments, particularly given the high dimensionality of trainable parameters. This work presents ADE-FEMU (Automatic-Differentiation-Enabled Finite Element Model Updating), an end-to-end differentiable framework that integrates a constitutive neural network model within a JAX-FEM nonlinear solver and identifies its parameters through gradient-based minimization of a measurement-mismatch loss, allowing for training on structural data with limited kinetic information. Thus, it can be considered as an extension of finite element model updating (FEMU) for hyperelastic materials, implemented within a GPU-accelerated, fully automatically differentiable finite element framework Newton tangent stiffness and loss gradients are computed automatically using forward- and reverse-mode automatic differentiation throughout the entire pipeline, thereby removing the need for analytic adjoints or offline surrogate models. ADE-FEMU is demonstrated for two architectures: a grey-box Constitutive Artificial Neural Network (CANN), a polyconvex, fully connected model with high flexibility, and a white-box CANN, an expert-system network with phenomenologically interpretable strain-energy terms. Focusing on incompressible isotropic hyperelasticity, ADE-FEMU is evaluated on three open experimental datasets: (1) full digital image correlation (DIC) of a perforated tensile specimen, (2) a reduced-data scenario with a one-dimensional stretch profile and global force-displacement curve, and (3) a heterogeneous matrix-inclusion system in which both phases constitutive laws are identified and generalized to twenty-two previously unseen samples.

Matthias Knipper, Chenyi Ji, Malte Brand +1

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

Automatic Differentiation Hyperelasticity Materials Science Physics-Informed ML Finite Element Method

May 20, 2026

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

Self-driving laboratories or autonomous experimentation are emerging as transformative platforms for accelerating scientific discovery. Bayesian optimization (BO) is among the most widely used machine learning frameworks for these purposes, but these BO-based frameworks rely on predefined scalar descriptors to guide experimentation. In many situations, the determination of an appropriate scalar descriptor can be challenging, and may fail to capture subtle yet scientifically important phenomena apparent to experts with interdisciplinary insight. To overcome this limitation, here we develop deep-kernel pairwise learning (DKPL), an approach for autonomous microscopy experiments which incorporates human expertise and interdisciplinary scientific knowledge into an active learning loop. Instead of relying on explicit scalar objectives, DKPL enables experts to directly evaluate which experimental output is more promising using interdisciplinary knowledge. DKPL then learns a latent utility function from these expert judgements to guide subsequent autonomous microscopy experiments. We demonstrate DKPL's performance in learning physically meaningful nanoscale structures while effectively prioritizing high-information measurement regions using an experimental model dataset with known ground truth. We further apply DKPL to analyze the character of ferroelectric domain walls, where we find DKPL capable of distinguishing between high and low characteristic domain-wall angles in bismuth ferrite, and able to discover both head-to-head and tail-to-tail domain-wall character in erbium manganite. This development establishes an approach to integrate expert knowledge into autonomous microscopy experiments and demonstrates a pathway toward expert-guided self-driving laboratories capable of addressing scientific problems beyond the limits of scalar-metrics-driven learning.

Ralph Bulanadi, Jefferey Baxter, Arpan Biswas +5

Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA · University of Tennessee-Oak Ridge Innovation Institute, University of Tennessee, Knoxville, TN 37996, USA · Department of Material Science and Engineering, School of Materials and Chemical Technology, Institute of Science Tokyo, Yokohama, 226-8502, Japan +3

Pairwise Preference Learning Deep Kernel Learning Active Learning Materials Science Kernel Methods Preference Learning+1

May 20, 2026

AIMBio-Mat: An AI-Native FAIR Platform for Closed-Loop Materials Discovery and Biomedical Translation

Materials discovery and biomedical translation increasingly require models that can reason across composition, processing, structure, biological response, manufacturability, safety, and governance constraints. Existing materials and biomedical data ecosystems are powerful but remain poorly coupled for AI-guided discovery. Here we present AIMBio, a conceptual framework for an AI-native, FAIR, and governance-aware decision layer that links materials provenance, biomedical context, knowledge graphs, uncertainty-aware machine learning, and human-in-the-loop active learning. The framework formulates biomedical-materials discovery as constrained multi-objective optimization under uncertainty and introduces practical requirements for metadata, model documentation, risk-tiered governance, evaluation metrics, and phased implementation. To make the roadmap testable, we add a minimum viable prototype specification and a worked pilot for AI-guided nanomaterials for drug delivery. AIMBio is positioned as exploratory and preclinical discovery infrastructure, not as clinical decision-support software; any clinical or regulated-device use would require separate validation, change control, and regulatory review. The central contribution is a publishable platform blueprint for converting fragmented materials and biomedical records into auditable, experimentally actionable, and translationally responsible discovery workflows.

D. -M. Mei, K. Acharya, C. M. Adhikari +51

Materials Science Autonomous Scientific Discovery AI Governance

May 19, 2026

Miller-Index-Based Latent Crystallographic Fracture Plane Reasoning and generation with Vision-Language Models

We study whether multimodal large language models (MLLMs) can leverage crystallographic plane indices (Miller indices) as a structured latent representation for reasoning about fracture geometry. We formulate Miller indices

z = (h,k,l)

as a latent variable governing idealized planar fracture and evaluate two complementary capabilities: (i) latent inference, where the model maps visual observations to plane hypotheses under physically valid conditions, and (ii) latent applicability assessment, where the model determines whether such a representation is meaningful for a given fracture image. Through extensive experiments spanning synthetic data, controlled 2D--3D geometric pairs, and real-world fracture images across multiple material classes -- including ceramics, glass, metals, and concrete -- we show that MLLMs can reliably perform latent inference in idealized settings and, critically, can reject the latent representation when the underlying physics does not support it. As an exploratory extension, we further examine AI-generated fracture sequences and observe qualitatively plausible brittle-fracture progression behaviors, suggesting that multimodal generative models may encode partial implicit physical priors related to material failure dynamics. These results suggest that MLLMs can act as physics-aware reasoning systems conditioned on structured latent priors, provided that the domain of validity is explicitly modeled.

Qinwu Xu, Xiaofu Ma, Yifan Jiang

Independent research

Multimodal Large Language Models Multimodal Reasoning Materials Science VLM Reasoning

May 18, 2026

Qumus: Realization of An Embodied AI Quantum Material Experimentalist

While modern Large Language Models (LLMs) and agentic artificial intelligence (AI) have demonstrated transformative capabilities in digital domains, the realization of embodied AI capable of real-world scientific discovery remains a difficult frontier. The advancements are hindered by the inherent complexity of integrating high-level reasoning, multimodal information processing and real-time physical execution. Here we introduce Qumus, the first AI quantum materials experimentalist. Physically embodied within a robotic mini-laboratory, Qumus is an intelligent, multimodal, and multi-agent system designed for the creation and nano-processing of atomically thin two-dimensional (2D) materials and stacked van der Waals (vdW) structures. Qumus autonomously navigates the full scientific cycle, from hypothesis generation and protocol planning to multi-step experimental execution, result analysis and reporting, acting as an experimentalist. Markedly, the system has achieved, for the first time, the AI-creation of graphene, as well as the first AI-fabrication of complex nanodevices including atomically thin field-effect transistors via vdW stacking. Qumus excels at these tasks by demonstrating autonomous error correction and closed-loop experimentation. Our results establish a generalizable framework for self-improving embodied AI systems that learn directly from the quantum world, opening a pathway toward accelerated discovery in quantum materials, electronics and beyond.

Lihan Shi, Zhaoyi Joy Zheng, Xinzhe Juan +14

Department of Physics, Princeton University, Princeton, New Jersey 08544, USA · Department of Electrical and Computer Engineering, Princeton University, Princeton, New Jersey 08544, USA · Department of Computer Science and Engineering, University of Michigan, Ann Arbor, Michigan 48109, USA +5

AI Agents for Scientific Discovery Materials Science Embodied AI Autonomous Experimentation

May 18, 2026

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

Autonomous labs enable the integration of automated experiment execution, data analysis and decision making. The main challenge remains the integration of diverse data streams from multiple instruments, where the data is often heterogeneous and unsynchronized. The standard learning process of undetermined synthesis-process-structure-property relationships (SPSPR) usually relies on post-experiment analysis after data is fully collected, not during live experiments, and decision making is carried out independently across characterization equipment. Here, we demonstrate the Multi-instrument Autonomous Discovery (MAD) framework -- combining structural property mapping and functional property optimization simultaneously in a closed-loop manner. As an example, we applied MAD to phase change memory (PCM) materials, and, in particular on the Mn-Sb-Te ternary, a previously unexplored materials system for PCM. A multi-output model is employed to merge data from x-ray diffraction (XRD) and electrical resistance measurements simultaneously through a co-regionalization kernel that models the relationship between them. The output probabilistic posterior and uncertainty quantification facilitate decision making with shared knowledge, while the goals are different across tasks. We aimed to maximize the knowledge of crystal structure distribution using non-negative matrix factorization (NMF), while in parallel, we find the composition with the maximum resistance value, an important figure of merit for PCM. Leveraging MAD, we found promising electrical PCMs and identified the SPSPR within 25 closed-loop iterations, corresponding to a seven-fold speed-up. The framework opens a new path of study in large-scale autonomous facilities, where future experiments can be run in parallel together, not independently.

Chih-Yu Lee, Haotong Liang, Ryan Kim +4

Department of Materials Science and Engineering, University of Maryland, College Park, MD, USA · Materials Measurement Science, Division of the National Institute of Standards and Technology, Gaithersburg, MD, USA · Institute of Research in Electronics and Applied Physics, University of Maryland, College Park, Maryland, USA +1

Materials Science Autonomous Scientific Discovery Autonomous Experimentation Materials Discovery

May 18, 2026

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

Efficient discovery of precursor additives is essential for improving the performance of perovskite solar cells, yet the large chemical space makes conventional trial-and-error screening inefficient. We develop LEAP(LLM-driven Exploration via Active Learning for Perovskites), an expert-in-the-loop closed framework that couples a domain-specialized large language model(LLM) with active learning for iterative additive prioritization. The LLM is trained to extract mechanism-relevant knowledge from the perovskite additive literature and to represent candidate molecules through interpretable descriptors, which are further integrated into a Bayesian optimization workflow for uncertainty-aware prioritization under low-data conditions. Benchmark results on unseen literature show that the domain-specialized model outperforms general-purpose models in mechanism-consistent reasoning. Experimental validation in an expert-in-the-loop proof-of-concept study suggests improved additive prioritization across three screening rounds, leading to average device PCEs of 20.13% and 20.87% for the later-round 6-CDQ- and 2-CNA-treated devices, respectively, compared with 19.25% for the control, with a champion PCE of 21.32%. These results provide preliminary evidence that literature-grounded mechanistic descriptors, when coupled with Bayesian optimization and expert feasibility review, can support mechanism-aware additive prioritization in perovskite photovoltaics.

Xin-De Wang, Zhi-Rui Chen, Ze-Feng Gao +3

School of Physics, Renmin University of China, Beijing, China · School of Chemistry and Life Resource, Renmin University of China, Beijing, China

Materials Science Large Language Model-Guided Scientific Discovery

May 17, 2026

CatalyticMLLM: A Graph-Text Multimodal Large Language Model for Catalytic Materials

Property prediction and inverse structural design of catalytic materials are typically modeled as two independent tasks: the former predicts target properties from given structures, whereas the latter generates candidate structures according to desired properties. Although the decoupled paradigm facilitates the implementation of a

generation--evaluation--screening'' workflow, the inconsistency between the generative model and the property prediction model in terms of representation spaces and training objectives can readily introduce data distribution shifts and evaluator bias, thereby limiting the stability of closed-loop optimization. In this work, we propose CatalyticMLLM, a unified graph--text multimodal large language model for catalytic materials, which integrates property prediction and **inverse design** within the same model and shared representation space. Under this unified framework, CatalyticMLLM can not only perform reliable property prediction by leveraging three-dimensional structures and textual information, but also generate and screen physically feasible CIF candidates conditioned on target properties, thereby forming a closed-loop optimization workflow of

inverse design--prediction--screening--redesign.'' Experimental results demonstrate that this unified paradigm outperforms decoupled baselines on both catalytic relaxed-energy prediction and inverse design tasks, validating the effectiveness of jointly modeling property prediction and structure generation within a single multimodal model.

Yanjie Li, Jian Xu, Xu-Yao Zhang +4

AnnLab, Institute of Semiconductors, Chinese Academy of Sciences, Beijing, China. · Zhongguancun Academy, Zhongguancun Academy, Beijing, China. · School of Electronic, Electrical and Communication Engineering, University of Chinese Academy of Sciences, Beijing, China. +3

Multimodal Large Language Models Materials Property Prediction Materials Science Crystal Structure Generation Multimodal Graph Learning Inverse Design

May 15, 2026

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

Rapid identification of candidate materials with target properties has become a key task in materials science. Machine learning has emerged as an alternative to physics-based simulation, offering a faster and cheaper way to filter materials based on their stability and other target properties, reducing the number of candidates that reach the costly synthesis stage. Recently, Large Language Models (LLMs) have been applied to this role, but these models are parameter-heavy and computationally expensive both during training and at inference time, making them unsuitable for high-throughput tasks. This inefficiency stems from both the large over-parameterization of language models and the difficulty of framing material generation as a sequence learning problem. In this paper, we present PRISMat, a cost-effective, permutation-invariant model, which addresses these limitations. We show that PRISMat, despite taking less time for inference, is able to outperform LLMs in generating crystal slabs conditioned on critical materials' surface properties. In targeted material discovery, we achieve mean absolute errors of 0.188 eV/A

^2

and 2.79 eV for cleavage energy and work function tasks, respectively, reducing the error of the next best model by 4

\times

.

Claire Schlesinger, Circe Hsu, Peter Schindler +1

Khoury College of Computer Sciences Northeastern University Boston, MA 02115 · College of Engineering Northeastern University Boston, MA 02115

Materials Science Crystal Structure Generation Autoregressive Generation Materials Discovery

May 13, 2026

Sensing Intelligence as a Trainable Metamaterial Property

In biological systems, sensing is not performed by the brain alone: the body deforms, vibrates, and filters external stimuli before they are transduced into neural signals. In engineered systems, this processing burden is placed largely on electronics and computation, while the mechanical body is usually designed only for strength and stability. Here, we present sensing intelligence as a trainable property of the body. We show that the geometry of a metamaterial can be optimized to reshape external stimuli into internal signals that are easier for a neural network to interpret. Rather than hand-designing this physical preprocessing, we let the neural network train its own body for sensing by backpropagating the sensing loss to the body's design parameters through differentiable simulation. Across numerical and experimental sensing scenarios, the optimized body improves sensing accuracy by up to fivefold or reduces the number of required electronic sensors by nearly an order of magnitude.

Kyungmi Na, Yifei Li, Xinyi Yang +1

1Daniel Guggenheim School of Aerospace Engineering, Georgia Institute of Technology · Computer Science and Artiﬁcial Intelligence Laboratory, Massachusetts Institute of Technology

Materials Science Embodied AI

May 12, 2026

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

Grain-boundary (GB) dynamics control the stability, mechanical, and functional response of nanocrystalline materials, but direct experimental access to their slow non-equilibrium motion has been limited. Here we establish X-ray photon correlation spectroscopy (XPCS), combined with domain-adaptive machine learning, as a quantitative probe of GB dynamics. Temperature- and grain-size-dependent two-time XPCS measurements in nanocrystalline silicon reveal pronounced departures from time-translation invariance, showing that GB relaxation can remain far from equilibrium over experimental timescales. However, direct extraction of quantitative physical information from these high-dimensional, noisy fluctuation maps faces a significant challenge. To overcome this barrier, we develop a semi-supervised learning framework that transfers physical parameter labels from continuum simulations to unlabeled experimental XPCS maps through domain-adaptive representation alignment. This AI-augmented approach enables the extraction of key kinetic parameters, including bulk diffusivity, GB stiffness, and effective GB concentration, directly from experimental XPCS measurements. Our results show how machine learning can transform indirect fluctuation signals into quantitative materials dynamics, providing a general route to study non-equilibrium defect motion in solids.

Mouyang Cheng, Bowen Yu, Chu-Liang Fu +14

Quantum Measurement Group, MIT, Cambridge, MA 02139, USA · Center for Computational Science and Engineering, MIT, Cambridge, MA 02139, USA · Department of Materials Science and Engineering, MIT, Cambridge, MA 02139, USA +9

Materials Science

May 10, 2026

Inverse Design of Metainterfaces towards Static Friction Control: Beyond the Hertzian Limit

Programming the static friction of mechanical interfaces is critical for soft robotics, haptics, and precision gripping. Static friction is governed by the real contact area, and standard rough surfaces exhibit a linear area-load scaling inherent to classical models, severely restricting their functional range. Here, we propose a framework for the inverse design of tribological metainterfaces engineered for programmable contact behaviors. By utilizing general axisymmetric asperities, we unlock nonlinear macroscopic responses unattainable by standard Hertzian contacts. To solve the inverse problem, we embed a fully differentiable contact mechanics engine within a neural network and a quadratic optimizer. We leverage regularized physical gradients to automatically discover non-standard topographies that reproduce complex target contact laws, with only a few asperities in unit cells. The predicted designs are validated against high-fidelity Boundary Element Method (BEM) simulations. By front-loading computational costs during training, the neural surrogate yields near-instantaneous design inference, bypassing the bottlenecks of traditional multi-start optimization. This framework bridges data-driven optimization and rigorous physics, offering a scale-invariant pathway for the high-throughput discovery and real-time control of functional tribological surfaces.

Jacopo Bilotto, Arnav Singhal, Joaquin Garcia-Suarez +3

Institute of Civil Engineering, Institute of Materials, École Polytechnique Fédérale de Lausanne (EPFL), CH 1015 Lausanne, Switzerland · Brown University, 02912 Providence, RI, USA

Materials Science Inverse Design

May 9, 2026

Beyond the Black Box: An Interpretable Machine Learning Framework for Predicting Electronic Structure Microdescriptors and Structure-Performance Relationships in Fe-based Catalytic Systems

The current catalyst discovery and development pipeline for energy-intensive applications like methane conversion remains bottlenecked by expensive trial-and-error experimentation, irreproducible chemical intuition, and a lack of frameworks linking complex catalytic design spaces to performance. This work presents an interpretable machine learning framework that integrates SHAP-based feature importance analysis (Explainable AI) with tree-based ensembles (Random Forest and Bayesian-optimized CatBoost) to characterize Fe-zeolite and oxide-supported catalysts for the partial oxidation of methane (POM). Despite limited data, the framework decodes complex structure-performance relationships by identifying and ranking thermodynamic, structural, and geometric microdescriptors that influence the electronic band gap and govern macroscale performance metrics such as selectivity, activity, and stability. This work explicitly demonstrates that thermodynamic lattice stability and geometric factors are the primary drivers of electronic band gap (a critical proxy for redox reactivity) rather than bulk stoichiometry. Non-linear models achieve an R2 of 0.61 - 0.77, significantly outperforming traditional linear baselines (R2 = 0.32). This workflow provides both a light-weight generalizable methodology and a prioritized list of physical features for accelerated catalyst screening - and these features can subsequently be integrated into microkinetic and reaction engineering models to create digital twins of complex reactor systems and to enable predictive optimization in autonomous R&D laboratories.

Oyinkansola Romiluyi

University of Texas at Austin

Materials Property Prediction Materials Science

May 8, 2026

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

Physics-informed operator learning is an attractive candidate for surrogate modeling of microstructures, especially in multiscale finite-element simulations. Its practical use, however, is often limited by the high cost of loss evaluation. We address this bottleneck by combining the Equilibrium Neural Operator (EquiNO) with the QR-based discrete empirical interpolation method (Q-DEIM). EquiNO learns only the modal coefficients of reduced displacement-fluctuation and first Piola-Kirchhoff stress representations built from periodic and divergence-free bases, thereby enforcing periodicity and mechanical equilibrium by construction. Q-DEIM then identifies a small set of spatial points through a column-pivoted QR factorization of the stress basis and restricts constitutive evaluations during training to these points alone. This makes full-batch second-order optimization practical for three-dimensional representative volume elements (RVEs). Homogenized first Piola-Kirchhoff stresses are recovered directly from the offline-averaged reduced stress modes, without the need to reconstruct the full stress field at inference time. We validate the framework on two three-dimensional finite-strain hyperelastic RVEs. Q-DEIM reduces the per-step training cost by roughly three orders of magnitude relative to full-field loss evaluation, while reduced homogenization achieves speed-up factors of order

10^3

to

10^4

over direct full-field computations. Despite relying on only a small number of offline snapshot loading paths for basis construction, the method accurately interpolates and extrapolates both microscopic stress fields and homogenized stresses, with prediction quality improving systematically as more snapshots are added.

Hamidreza Eivazi, Henning Wessels

Division Data-Driven Modeling of Mechanical Systems, Institute of Applied Mechanics, Technische Universität Braunschweig, Pockelsstr. 3, 38106 Braunschweig, Germany

Structural Mechanics Hyperelasticity Materials Science Reduced-Order Modeling Physics-Informed Neural Operators Computational Materials Science

May 8, 2026

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

Vision-language models (VLMs) have shown strong potential for scientific image understanding, but general-purpose models often lack the domain-specific visual knowledge required for reliable materials characterization. In this work, we fine-tuned an open-source VLM (Qwen3-VL-32B-Instruct) for fracture-surface image analysis using a curated dataset of 13,168 open-source, literature-mined fracture-surface images. Morphology annotations were generated by GPT-5.2-Reasoning (high) from both the images and relevant excerpts of their source papers, and the dataset was further enriched with targeted manual collection and rotation-based augmentation. The resulting specialist model outperforms flagship proprietary multimodal models on a benchmark of 100 manually annotated images. It achieves a precision of 0.92, compared to 0.35 for the base Qwen3-VL-32B-Instruct, 0.58 for GPT-5.5-Reasoning (high), and 0.78 for Gemini 3.1 Pro-Reasoning (high). Dataset ablations show that manual collection of rare-feature images and augmentation via image rotation are both beneficial to improve recognition of less common fracture morphology features. We further discuss integrated use of the fine-tuned model with proprietary models to combine fracture-specific visual accuracy with broader multimodal reasoning for autonomous fractography. Although focused on fracture-surface images, this work demonstrates how VLMs can be adapted through targeted collection and fine-tuning on novel feature images to recognize those features and support downstream decision-making in autonomous microscopy workflows.

Quanliang Liu, Jungtaek Kim, Kangwook Lee +1

Department of Materials Science & Engineering, University of Wisconsin–Madison, Madison, WI, USA, 53706 · Department of Electrical & Computer Engineering, University of Wisconsin–Madison, Madison, WI, USA, 53706 · KRAFTON, Gangnam-gu, Seoul, Republic of Korea, 06142 +1

VLM Adaptation Materials Science Fine-Grained Visual Perception

May 7, 2026

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

Multiphase powder X-ray diffraction (PXRD) analysis remains a fundamental bottleneck in structure identification, as real-world synthesis often produces complex mixtures whose constituent phases (components) cannot be reliably disentangled. While recent advances in representation-based crystal retrieval and generation suggest the possibility of inferring structures directly from PXRD, existing approaches largely assume single-phase inputs and break down in multiphase settings. Here, we present XDecomposer, a prior-free framework for joint decomposition and identification of multiphase XRD patterns without requiring candidate phase lists, structural templates, or prior knowledge of phase number. We formulate multiphase diffraction analysis as a set prediction problem, where the model infers an unordered set of phase-resolved components, their mixture proportions, and corresponding structural representations within a unified architecture. A phase-query-driven decomposition mechanism, together with diffraction-consistent physical reconstruction, enables accurate source separation while preserving crystallographic fidelity. Extensive experiments on both simulated and experimental datasets show that XDecomposer substantially improves reconstruction accuracy and phase identification across diverse chemical systems, while maintaining strong generalization to unseen mixtures. These results provide a practical route toward data-driven, source-resolved multiphase XRD analysis and reduce long-standing dependence on prior-guided iteratively phase matching. The code is openly available at https://github.com/Licht0812/XDecomposer

Hanyu Gao, Bin Cao, Yunyue Su +2

New Laboratory of Pattern Recognition (NLPR), Institute of Automation, Chinese Academy of Sciences (CASIA) · School of Advanced Interdisciplinary Sciences, University of Chinese Academy of Sciences · Guangzhou Municipal Key Laboratory of Materials Informatics, The Hong Kong University of Science and Technology (Guangzhou) +1

Set Prediction Materials Science Structured Prediction

May 6, 2026

Diversity-Aware Active Learning Builds Materials Datasets for Current and Future Objectives

Materials science data collection can be expensive, making dataset reuse and long-term utility important for future discovery. In practice, data collection often prioritizes properties of current interest while other properties are excluded from the acquisition process. This can produce datasets that are well suited for current objectives but lose information needed for properties of future interest. Here, we present how to construct datasets that remain informative for both. We develop and evaluate acquisition frameworks that combine predictive disagreement with diversity in material features, predicted outcomes, or both. We test these approaches across four DFT datasets and an experimental thermoelectric dataset. Diversity inclusion in dataset construction can reduce present and future objectives trade-off by preserving a broader range of materials and property behavior during acquisition. Across all datasets, the Non-dominated Sorting Genetic Algorithm II with disagreements and feature diversity (NSGA-II Dis. + diversity) framework developed in this work provides the most robust balance between current and future objectives. It maintains prediction performance above random sampling for current objectives while mitigating bias on excluded properties and, in many cases, improving their performance beyond random sampling. This diversity-aware acquisition framework provides a practical route to building materials datasets with unbiased quality entries and mitigating cold-start limitations in subsequent modeling and discovery campaigns.

Rafael Espinosa Castañeda, Ashley Dale, Hongchen Wang +6

Department of Materials Science and Engineering, University of Toronto, Canada. · Vector Institute for Artificial Intelligence, Toronto, Canada · Department of Computer Science, Princeton University +2

Diversity-Aware Sampling Data Selection Materials Property Prediction Training Data Selection Materials Science

May 6, 2026

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

Electrospinning is a highly sensitive fabrication process in which small variations in operating parameters can significantly influence fiber morphology and material performance. Machine learning (ML) methods are increasingly employed to model these process-structure relationships and to identify the relative importance of processing variables. However, most existing studies rely on a single ML model, implicitly assuming that the resulting feature importance is robust and reproducible. In this study, the consistency of feature importance across multiple ML model families was systematically evaluated using a curated dataset of 96 polyvinyl alcohol (PVA) electrospinning experiments. Twenty-one ML models representing linear, tree-based, kernel-based, neural network, and instance-based approaches were trained and compared. To provide a unified interpretability framework, SHAP (SHapley Additive exPlanations) values were used to calculate feature importance consistently across all models. A rank-based statistical analysis was then performed to quantify inter-model agreement and assess the robustness of parameter rankings. The results demonstrate that predictive performance and interpretive reliability are fundamentally distinct properties. Although several models achieved comparable predictive accuracy, substantial differences were observed in their feature importance rankings. Solution concentration emerged as the most robust and consistently influential parameter (variability = 0), whereas flow rate and applied voltage exhibited high ranking variability (variability > 0.9), indicating strong model dependence. These findings suggest that feature importance derived from a single ML model may be unreliable, particularly for small experimental datasets, and highlight the importance of cross-model validation for achieving trustworthy interpretation in ML-assisted electrospinning research.

Mehrab Mahdian, Ferenc Ender, Tamas Pardy

Thomas Johann Seebeck Department of Electronics, Tallinn University of Technology, Tallinn, Estonia · Department of Electron Devices, Budapest University of Technology and Economics, Budapest, Hungary

Materials Science Explanation Stability Explainability Evaluation

May 5, 2026

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

Materials science workflows rely on structured and unstructured data from the vast body of available scientific literature. However, most of the experimental details remain buried in text, tables, graphs and figures. Thus, constructing databases that incorporate this data is a manual, time-consuming, and hard-to-scale process. Multimodal large language models have made it feasible to extract information from text and scientific figures with high speed and accuracy. This opens the possibility of an AI system that can create production-scale material databases. Material Database Agent (MDA) is a modular, multi-agent system architecture for converting research literature into structured databases. MDA accepts article PDFs as input, which are subsequently processed in parallel into markdown files and figures. Multiple sub-agents read these markdown files and figures in parallel to assemble sub-databases for each paper. These sub-databases are then compiled into a single tabular database by an agent. As opposed to using either a rule-based approach or a single-pass pipeline for extracting information, MDA is a specialized architecture for transforming the literature into a database in the field of materials science. More generally, this study provides a basis for positioning multimodal agentic information extraction as a viable means for constructing next-generation scientific databases from the primary literature.

Achuth Chandrasekhar, Omid Barati Farimani, Radheesh Sharma Meda +1

Mechanical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, USA · Biomedical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, USA · Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, USA +2

Multi-Agent LLM Systems Document Information Extraction Materials Science

May 4, 2026

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

Composite materials exhibit strongly hierarchical and anisotropic properties governed by coupled mechanisms spanning constituents, plies, laminates, structures, and manufacturing history. This intrinsic complexity makes predictive modeling of composites expensive, because repeated experiments and high-fidelity simulations are needed to cover large design spaces of material, structure, and manufacturing. Multi-fidelity surrogate modeling addresses this challenge by combining abundant, less expensive data with limited high-accuracy data to recover reliable high-fidelity predictions. This review presents a structured overview of multi-fidelity modeling for composite mechanics, covering Gaussian-process or Kriging-based methods, including co-Kriging, coregionalization models, autoregressive formulations, nonlinear autoregressive Gaussian processes, multi-fidelity deep Gaussian processes, and multi-fidelity neural networks. Their distinctions are examined in terms of cross-fidelity correlation, discrepancy representation, uncertainty quantification, and scalability. Selected examples of their applications to composites are introduced according to the roles that multi-fidelity surrogates play in engineering problems, including forward prediction for rapid exploration of material design spaces, inverse optimization for composite parameter identification and design search under limited high-fidelity access, and workflow integration, where heterogeneous data sources, constraints, and validation requirements determine model utility. Open question discussions highlight recurring challenges specific to composites, such as regime-dependent fidelity gaps associated with nonlinear damage and manufacturing history, mismatches between simulations and experiments, and uncertainty propagation across multi-fidelity models.

Haizhou Wen, Elham Kiyani, Gang Li +3

Department of Mechanical Engineering, Clemson University, Clemson, SC 29634, USA · Division of Applied Mathematics, Brown University, Providence, RI 02912, USA · Center for Composite Materials, University of Delaware, Newark, DL 19716, USA +4

Surrogate Modeling Surrogate-Assisted Optimization Multifidelity Modeling Materials Science

May 1, 2026

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

Autonomous science is transforming how we discover materials and chemical systems for advanced energy technologies. However, many initially promising systems never reach deployment. This "valley of death" stems from optimization that prioritizes laboratory metrics over industrial viability. We propose a new strategy: "born-qualified" autonomous development, which embeds manufacturability, cost, and durability constraints from the outset. This approach is enabled by four pillars, including the development of multi-objective metrics, causal models, a modular infrastructure, and embedding manufacturing in the discovery loop. Realizing this vision will require sustained, community-wide commitment, but the potential return on that investment is commensurate with the scale of the challenge.

Steven R. Spurgeon, Milad Abolhasani, Frederick Baddour +28

National Laboratory of the Rockies, Golden, CO, USA · Metallurgical and Materials Engineering Department, Colorado School of Mines, Golden, CO, USA · University of Colorado–Boulder, Boulder, CO, USA +10

Manufacturing Materials Science Autonomous Scientific Discovery

May 1, 2026

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

The current structure-centric paradigm in artificial intelligence (AI)-driven materials discovery, despite delivering thousands of candidate structures, is stalling at a critical barrier: the synthesizability gap. We argue that closing this gap demands a pivot to a synthesis-first paradigm in which executable synthesis protocols, not just atomic configurations, are treated as primary design variables. We outline a roadmap built on three pillars: (i) representing synthesis procedures as machine-readable protocols, (ii) deploying generative and inverse-design models to propose actionable reaction pathways and recipes, and (iii) integrating closed-loop optimisation to refine protocols against experimental realities and sustainability constraints. Framed in terms of the causal backbone P->X->y from protocol P to structure X and properties y, this perspective sets out methodological building blocks, standards needs and self-driving laboratory (SDL) integration strategies to accelerate reproducible, data-first materials discovery.

Guillaume Lambard

Data-driven materials design group, Center for Basic Research on Materials (CBRM) National Institute for Materials Science (NIMS), Namiki 1-1, Tsukuba, Ibaraki, 305-0044, Japan

Materials Science Autonomous Experimentation

Apr 30, 2026

Data-Efficient Indentation Size Effect Mitigation in Steels Using Machine Learning and a Physics-Constrained Neural Network

Shallow nanoindentation, needed for thin layers, individual phases and small volumes, gives hardness inflated by the indentation size effect (ISE). The Nix-Gao correction reduces this inflation but requires deep indentations of the same material, often impossible in such samples. We present a data-efficient workflow, trained on a few reference materials, that predicts a high-load reference hardness from a single shallow indentation. Seven models were trained on 703 indentations (5-350 mN) on three steels (2.0-6.5 GPa): Ridge regression, Random Forest, XGBoost, two feed-forward networks, and two physics-constrained neural networks (PCNNs) that apply a bounded learned correction q as H_app/sqrt(1+q). Over five seeds, models were tested on an external steel not used for training and indented at different loads, in leave-one-steel-out folds, and on fused silica, an out-of-domain material where all models failed. Random Forest and XGBoost, the best on the development set, transferred worst over all loads (MAPE 10.2 and 8.5%), whereas Ridge regression, the PCNNs and one feed-forward network reached 3.7-4.8%; with three training steels, development-set accuracy thus did not indicate accuracy on an unseen steel. From only the external steel's 3-15 mN indentations, the smooth (non-tree) models estimated the reference within 0.03-0.19 GPa on average. The PCNNs matched the linear baseline within the training hardness range and were the most accurate for a held-out steel softer than the training steels, but failed for a harder one. The workflow uses no steel-specific inputs and can be retrained for other material classes.

Radmir Karamov, Tagir Karamov

Center for Material Technologies, Skolkovo Institute of Science and Technology · Center for Petroleum Science and Engineering, Skolkovo Institute of Science and Technology

Materials Property Prediction Materials Science Physics-Informed ML

Apr 30, 2026

VibroML: an automated toolkit for high-throughput vibrational analysis and dynamic instability remediation of crystalline materials using machine-learned potentials

While machine-learned interatomic potentials (MLIPs) accelerate phonon dispersion calculations, merely identifying dynamical instabilities in computationally predicted materials is insufficient; automated pathways to resolve them are required. We introduce VibroML, an open-source Python toolkit driven by foundational MLIPs that shifts the paradigm from stability verification to automated structural remediation. VibroML employs an energy-guided genetic algorithm that vastly outperforms traditional soft-mode following, efficiently navigating the potential energy surface to uncover diverse, dynamically stable polymorphs. As 0 K harmonic stability does not guarantee macroscopic viability, an automated molecular dynamics workflow evaluates finite-temperature structural retention. VibroML also couples with ProtoCSP, our combinatorial structure prediction engine, to stabilize frustrated crystal topologies via targeted alloying, successfully rescuing functional perovskite networks like Cs

_2

KInI

_6

and KTaSe

_3

. Demonstrating broader applicability, we mined the Alexandria database -- where ~50% of quaternary and 99.5% of quinary elemental combinations lack any structural entries -- to identify thousands of abandoned, high-symmetry stoichiometries. Deploying ProtoCSP's "cold start" retrieval and VibroML's evolutionary search on a sample, we successfully identified dynamically stable low-symmetry candidates. Through integrated structural remediation, thermal validation, and systematic compositional exploration, VibroML enables a comprehensive deep-screening approach, yielding physically sound structural propositions that far surpass standard high-throughput workflows.

Rogério Almeida Gouvêa, Gian-Marco Rignanese

Institute of Condensed Matter and Nanosciences, Universit´e Catholique de Louvain, Louvain-la-Neuve,2026 Belgium. · WEL Research Institute, Avenue Pasteur 6, Wavre, Belgium.

Crystal Structure Prediction Materials Science Crystal Structure Generation

Apr 30, 2026

AMGenC: Generating Charge Balanced Amorphous Materials

Amorphous (disordered) materials are solids that have shown great potential in various domains, including energy storage, thermal management, and advanced materials. Unlike crystalline materials that can be described by unit cells containing a few to hundreds of atoms, amorphous materials require larger simulation cells with at least hundreds to thousands of atoms. To advance the design of amorphous materials with desired properties and facilitate the exploration of their vast design space, generative inverse design has emerged as a promising approach. It aims to directly output materials with properties closely aligned with the desired ones using probabilistic generative models conditioned on desired properties, which can be more resource efficient than the traditional trial-and-error approach. However, due to the inherent stochasticity of probabilistic generative models, when element assignments are unconstrained, a large portion of generated materials may be charge unbalanced, and no existing methods can effectively mitigate this limitation. In this work, we propose AMGenC, a new generative inverse design method for amorphous materials that can guarantee the generation of charge balanced samples, with minimal additional computational overhead and without sacrificing inverse design accuracy. AMGenC achieves this through an element noise that gives the generation process a starting point centered around charge balance, and the combination of a per-step soft projection and a final discrete projection for steering the elements toward exact charge balance throughout the generation. We perform extensive experiments on two amorphous materials datasets. Experimental results provide evidence that AMGenC achieves its design goal.

Yan Lin, Jilin Hu, N. M. Anoop Krishnan +1

Department of Computer Science, Aalborg University, Denmark · School of Data Science and Engineering, East China Normal University, China · Department of Civil Engineering, Indian Institute of Technology Delhi, India +2

Materials Science Generative Modeling Conditional Generative Modeling Inverse Design

Apr 30, 2026

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

Metamaterial discovery seeks microstructured materials whose geometry induces targeted mechanical behavior. Existing inverse-design methods can efficiently generate candidates, but they typically require explicit numerical property targets and are less suitable for early-stage exploration, where researchers often begin with incomplete constraints and qualitative intents expressed in natural language. Large language models can interpret such intents, but they lack geometric awareness and physical property validity. To address this gap, we propose MetaSymbO, a multi-agent framework for language-guided Metamaterial discovery via Symbolic-driven latent evOlution. Specifically, MetaSymbO contains three agents: a Designer that interprets free-form design intents and retrieves a semantically consistent scaffold, a Generator that synthesizes candidate microstructures in a disentangled latent space, and a Supervisor that provides fast property-aware feedback for iterative refinement. To move beyond the limitations of reproducing known samples from literature and training data, we further introduce symbolic-driven latent evolution, which applies programmable operators over disentangled latent factors to compose, modify, and refine structures at inference time. Extensive experiments demonstrate that (i) MetaSymbO improves structural validity by up to 34% in symmetry and nearly 98% in periodicity compared to state-of-the-art baselines; (ii) MetaSymbO achieves about 6-7% higher language-guidance scores while maintaining superior structure novelty compared to advanced reasoning LLMs; (iii) qualitative analyses confirm the effectiveness of symbolic logic operators in enabling programmable semantic alignment; and (iv) realworld case studies on auxetic, high-stiffness metamaterial design further validate its practical capability.

Jianpeng Chen, Wangzhi Zhan, Dongqi Fu +5

Virginia Tech · Meta AI · University of California Los Angeles +2

Materials Science Large Language Model-Guided Scientific Discovery Inverse Design

Apr 29, 2026

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

Standard density functional theory (DFT) routinely misclassifies the electronic ground state of correlated and structurally complex compounds, predicting metallic behaviour for materials that experiments report as semiconductors. Each such mismatch encodes a specific non-ideality -- magnetic ordering, electron correlation, an alternative polymorph, or a defect -- that the calculation excluded, but extracting that signal at scale has remained a manual exercise. Here we introduce XDFT, a closed-loop agent that diagnoses the mismatch automatically: it draws candidate hypotheses from a curated catalogue, executes the corresponding first-principles tests, and updates a global Bayesian posterior over hypothesis usefulness from each verdict. On a verified benchmark of 124 materials, XDFT identifies a resolving mechanism for 70 of 90 mismatch cases (78%), an order of magnitude above a uniform-random baseline (19%) and a static LLM ordering (20%). The internal posterior aligns with empirical performance over the benchmark timeline, and resolved cases collapse into a tri-partite element-class taxonomy that we distil into a four-line static rule. Each diagnosed material is returned with a corrected protocol and a mechanistic attribution; failed cases are flagged as evidence-backed targets for experimental re-examination.

Yue Li, Bijun Tang

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

AI Agents for Scientific Discovery Materials Science Computational Materials Science Density Functional Theory

Apr 29, 2026

Accelerating battery research with an interoperable interface between FINALES and Kadi4Mat

This study investigates how automated and interoperable research infrastructures can accelerate experimental materials research, using battery formation as a case study. We introduce a methodological framework that integrates the FINALES and Kadi Research Data Management ecosystems, enabling coordinated experiment execution, data management, and analysis across distributed research infrastructures. The FINALES framework orchestrates experiment planning and execution on the POLiS Materials Acceleration Platform, while Kadi handles data management, visualization, experiment selection, and persistent storage. This interoperability enables reproducible, coordinated, end-to-end experimental workflows that connect automated systems and human-operated processes across multiple research sites. To showcase the framework's capabilities, we investigate the formation process of sodium-ion coin cells, a critical step that influences cell lifetime. Using a dataset generated through the proposed infrastructure, we analyze the relationships between formation parameters and electrochemical performance. A Gaussian process model is employed to identify regions associated with favorable performance within the investigated parameter domain while quantifying predictive uncertainty, highlighting where additional experimental evidence would be most informative. The presented workflow demonstrates that interoperable, automated infrastructures can support experimental campaigns, enhance data consistency and traceability, and support reproducible, data-driven analysis. While demonstrated through a battery application, the framework provides a general methodology for integrating distributed experimental platforms with RDM systems, transferable across materials science and engineering domains.

Giovanna Tosato (Karlsruhe Institute of Technology), Leon Merker (Karlsruhe Institute of Technology, Helmholtz Institute Ulm +4

Institute for Applied Materials - Microstructure Modeling and Simulation (IAM-MMS), Karlsruhe Institute of Technology (KIT), Germany · Helmholtz Institute Ulm (HIU), Karlsruhe Institute of Technology (KIT), Germany · TUM School of Natural Sciences, Department of Chemistry, Chair of Digital Catalysis, Munich +6

Materials Science Scientific Workflow Automation Autonomous Experimentation