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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

Jun 6, 2026cs.LG

De novo molecular generation with optical property preconditioning at the token level

Designing OLED molecules with targeted optical properties remains challenging due to the scarcity of high-quality data and the limited reliability of conditional control in generative models across chemical motifs. Here, we benchmark a token-conditioned autoregressive language model for OLED molecular generation in a realistic low-data regime. A GPT2 model is pretrained on large chemical corpora, augmented with discrete property tokens, and fine-tuned using multi-task optimisation. Conditioning targets vertical absorption energy and oscillator strength, with the HOMO-LUMO gap included as an auxiliary electronic descriptor. Generated molecules are evaluated at the TDDFT level to assess distributional fidelity and controllability. The generated library reproduces the dominant optical-property support of the training distribution while shifting towards lower molecular weight and fewer heavy atoms. Token-level control is consistently directional across conditioning bins, but is not fully orthogonal and exhibits local calibration irregularities. A chemotype-resolved analysis further shows that controllability depends strongly on local electronic environments: moderately conjugated aromatic-carbon motifs are associated with improved joint target satisfaction, whereas electron-withdrawing motifs, particularly aryl nitriles, show systematic red-shifting and reduced controllability. These results establish a quantitative benchmark for conditional OLED molecular generation and show that model reliability must be assessed in chemically meaningful subspaces rather than from aggregate property distributions alone.

Haozhe Huang, Manuel Gonzalez Lastre, Hyun Suk Park +3

Department of Computer Science, University of Toronto, 40 St George St., Toronto, ON M5S 2E4, Canada · 2Vector Institute for Artificial Intelligence, W1140-108 College St., Schwartz Reisman Innovation Campus, Toronto, ON M5G 0C6, Canada · 3Departamento de Física Teórica de la Materia Condensada, Universidad Autónoma de Madrid, 28049, Madrid, Spain. +6

Materials Science Molecular Generation Conditional Generative Modeling

Jun 6, 2026cs.CV

Property-Informed Diffusion-Based Text-to-Microstructure Generation

Designing 3D metamaterial microstructures that meet the intended functions remains a major challenge, as it typically requires domain expertise, iterative simulations, and extensive manual tuning. Existing work on inverse design that automatically generates microstructures based on desired target properties often suffers from limited design diversity and faces challenges in ensuring the physical feasibility of the generated structures. To address this issue, a property-informed diffusion-based network is proposed that enables the generation of 3D microstructures directly from textual descriptions. Unlike traditional property conditioning methods, our approach leverages rich guidance in terms of semantics and physical properties in the text input to support diverse structure synthesis. To enforce consistency between the generated structures and the target textual prompts, a dual alignment strategy is adopted, including contrastive text-structure alignment and test-time reward-guided alignment. Experimental results show that the model is capable of generating semantically meaningful and physically plausible structures across a wide range of material categories. Our approach has good potential for interactive microstructure design and opens up new directions for combining language-based interfaces with inverse material discovery. Code is available at: https://github.com/hongsong-wang/PropDiff-TMG

Bingxuan Dai, Hongsong Wang, Jie Gui

School of Cyber Science and Engineering, Southeast University, Nanjing 210096, China · School of Computer Science and Engineering, Southeast University, Nanjing 210096, China · Key Laboratory of New Generation Artificial Intelligence Technology and Its Interdisciplinary Applications (Southeast University), Ministry of Education, China +2

Materials Science Conditional Diffusion Models Inverse Design Diffusion Models

Jun 5, 2026cs.CV

Quantum-Enhanced Similarity Measures for Polarimetric Materials Classification

We present a quantum--classical hybrid pipeline for polarimetric material classification that casts this as a point-matching problem. Voxel cubes, containing polarized light reflections, are used to train an encoder to produce 32-dimensional embeddings for the voxels of the cubes. At inference, the encoder head is discarded and the embeddings are encoded as probability amplitudes of quantum states. Next, a SWAP-test circuit estimates the fidelity between each of the 32D embeddings from the query cube and a dataset of anchor cubes. The aggregated fidelity serves as materials similarity scores, and the class of the anchor with highest aggregated fidelity is deemed as the class of the queried material. We evaluate our approach on a dataset of 23 materials (

\approx

800 samples each) derived from their Mueller matrices. The point-matching approaches from the proposed quantum SWAP-test and a classical classifier using Optimal Transport are compared. Our results demonstrate the competitive classification accuracy alongside open-set discrimination potential, establishing it as a viable path toward NISQ-based material recognition.

Sara Shojaei, Seyed Mohamad Ali Tousi, Emma Bennett +6

University of Missouri–Columbia, MO, USA · Saint Louis University, MO, USA

Hybrid Quantum-Classical ML Materials Science

Jun 5, 2026cs.LG

Video-Based Prediction of In-Flight Particle Characteristics in Atmospheric Plasma Spraying

Atmospheric plasma spraying (APS) is a widely used coating process in which in-flight particle temperature and velocity strongly influence coating quality. However, these particle characteristics are difficult to monitor continuously during operation, motivating the development of non-invasive data-driven diagnostic methods. In this work, we investigate the predictive potential of high-speed video observations of the plasma plume for estimating in-flight particle characteristics in APS. We introduce three different video-derived feature representations and evaluate them using Tabular Prior-Data Fitted Networks (TabPFN), convolutional neural networks (CNN), and classical regression baselines including Random Forest, Gradient Boosting, Support Vector Regression, and XGBoost. Experiments are conducted using grouped leave-one-out cross-validation on 126 labeled pre- and post-spray video recordings from 63 APS spray runs. Across the engineered feature experiments, TabPFN achieves the most consistent performance for temperature prediction, reaching R2 = 0.86 using the combined feature representation. CNN models particularly perform stronger for velocity prediction, achieving R2 of 0.81. In addition, we evaluate models operating directly on raw video frames using pretrained CNNs and find that the highest performance is achieved by a pretrained CNN with a regression head with R2 of 0.90 and 0.82 for temperature and velocity, respectively. The results demonstrate that video-derived plume information provides a promising and scalable foundation for non-invasive APS diagnostics and real-time process monitoring.

Abhijeet Praveen, Sareh Soleimani, Cormac Cureton +4

Department of Electrical and Computer Engineering, McGill University, Montreal, QC H2X 2G6, Canada · Mila – Quebec AI Institute, Montreal, QC H2S 3H1, Canada · National Research Council of Canada, Boucherville, QC J4B 6G4, Canada

Materials Science Video Prediction Process Supervision

Jun 5, 2026cs.ET

A physical adaptive material motor unit neural network: a hygromorph composite material machine

Advances in novel materials science enable structures to function as intelligent machines by embedding memory and learning capabilities directly into materials. Our work introduces a physical adaptive material motor unit neural network,leveraging a new generation of controllable actuators composed of wood- and carbon black-based composites, sensitive to temperature and relative humidity. These material actuators are assembled into a motor unit-like structure inspired by muscle contraction trigger, forming an intelligent machine capable of dynamic shading control that can be used, for example, in buildings. The machine is governed by a neural network trained on over 350 experimental data points collected under diverse environmental conditions. By establishing a new data-aware backpropagation training, we show that the machine predicts shading responses and learns to predict appropriate behaviour incrementally as the database expands. We also demonstrate the ability of the machine to optimise configurations to achieve similar shading outputs under two distinct conditions.

Charles de Kergariou, David Correa, Adam W. Perriman +2

Bristol Composites Institute, School of Civil, Aerospace and Mechanical Engineering, University of Bristol, University Walk, Bristol BS8 1TR, United Kingdom · School of Architecture, University of Waterloo, 7 Melville Street South, Cambridge, Ontario, N1S 2H4, Canada · Research School of Chemistry and John Curtin School of Medical Research, Australian National University, Canberra ACT2601, Australia +2

Materials Science Adaptive Learning

Jun 4, 2026cond-mat.mtrl-sci

Reactivity-Informed Machine Learning for Performance Prediction and Design Space Exploration of Alkali-Activated Slag

Establishing quantitative relationships among mix design, raw material properties, curing conditions, and performance remains a long-standing challenge in cementitious materials, particularly for alkali-activated materials with variable precursor and activator chemistry. Here, we curated the largest literature-derived alkali-activated slag (AAS) dataset to date, comprising over 3100 compressive strength records, 155 chemically distinct ground granulated blast-furnace slags (GGBSs), and 24 attributes incorporating precursor chemistry, fineness, and reactivity. Multiple machine learning (ML) algorithms were benchmarked across progressively enriched feature scenarios, demonstrating that integrating GGBS compositions, fineness, curing conditions, and specimen geometry improves predictive performance. The average metal oxide dissociation energy (AMODE), a physically interpretable representation of precursor reactivity, provides a compact alternative descriptor to explicit oxide compositions while enabling comparable predictive performance. Model interpretation revealed physically consistent trends from heterogeneous data, including non-monotonic effects of Na2O dosage and silicate modulus, reduced predicted strength at higher water content and larger specimen size, and coupled oxide-level effects more coherently represented by AMODE than by individual oxide contents. Statistically constrained design space exploration reveals reactivity-dependent trade-offs among strength, embodied CO2 emissions, and cost. The design maps identify high-strength regions with substantially lower CO2 emissions than OPC-based references at similar cost. Overall, this work demonstrates how reactivity-informed ML can extract physically meaningful trends from heterogeneous AAS data and guide source-dependent binder design. The curated dataset is publicly accessible to support advances in cement and concrete research.

Qiyao He, Zhanzhao Li, Kai Gong

Department of Civil and Environmental Engineering, Rice University, Houston, Texas 77005, United States. · Rice Advanced Materials Institute, Rice University, Houston, Texas 77005, United States · Ken Kennedy Institute, Rice University, Houston, Texas 77005, United States

Materials Property Prediction Materials Science

Jun 4, 2026cs.LG

Multi-Scale Feature Attention Network for Polymer Classification Using Terahertz Spectroscopy

Reliable polymer identification is essential for ensuring the quality and safety of recycled plastics, yet conventional sorting and spectroscopic techniques often struggle to deliver robust discrimination. Terahertz (THz) spectroscopy offers a promising alternative, providing high-resolution and non-destructive measurements. In this work, we leverage THz signals to classify 12 types of polymers, including pure polymers, multilayer films, commercial blends, and biopolymers. To handle the complexity of these spectral signals, we propose the Multi-Scale Feature Attention Network (MSFAN), a novel deep learning architecture tailored for THz data. The framework integrates feature gating for signal recalibration and multi-scale parallel convolutions to capture diverse frequency patterns. These features are further refined through cross-feature attention and attention pooling, enabling the model to intrinsically highlight the most informative THz regions. MSFAN consistently outperforms state-of-the-art models, reaching a classification accuracy of 85.2%. This study demonstrates the potential of combining THz spectroscopy with deep learning techniques for effective, scalable, and interpretable polymer classification.

Roshni Mahtani, Ilán Carretero, Laura Monroy +3

Instituto Universitario de Investigaci´on e Innovaci´on en Tecnolog´ıa Centarada en el Ser Humano, HumanTech, Universitat Polit`ecnica de Val`encia, Valencia, Spain · Department of Electronic Technology, Universidad Carlos III de Madrid, Legan´es, Spain · Artikode Intelligence S.L., Valencia, Spain

Multi-Scale Feature Fusion Materials Science Attention Mechanisms

Jun 4, 2026cs.ET

Wave Focusing in Metamaterials: Tactile Displays Beyond the Diffraction Limit

We address the challenge of engineering distributed haptic displays capable of reproducing multiple localized, independently addressable vibrations -- representing virtual tactile pixels -- at arbitrary locations on a surface. Our technique is based on the focusing of mechanical waves in a flexural plate using a sparse set of actuators. At tactile frequencies, wave diffraction prevents the formation of localized virtual tactile pixels at spatial scales relevant for multi-digit touch interactions. We overcome this limitation by augmenting the plate with a lattice of mechanical resonators, forming a locally resonant metamaterial plate. Coupling between the plate's dynamic modes and those of the resonators alters the dispersion relation governing wave transmission, introducing a slow-wave branch that enables focusing beyond the diffraction limit imposed by the unmodified plate. We use numerical simulations to engineer the dispersion relation of the metamaterial system for high-resolution focusing at tactile frequencies. We then fabricate a metamaterial tactile display and experimentally demonstrate virtual pixels that are far more localized than those generated on an otherwise identical plate without resonators, resulting in a tenfold reduction in virtual-pixel area. In behavioral experiments, we show that this system can deliver perceptually localized single- and multi-point tactile feedback and moving tactile sources while maintaining independent control over temporal waveforms at multiple display locations. The methods reported here can enable high-resolution haptic displays for widespread applications using a small number of actuated degrees of freedom.

Gregory Reardon, Max Linnander, Dustin Goetz +2

1Media Arts and3DepartmentTechnologyof ElectricalProgram, 2Departmentand ComputerofEngineering,Mechanical Engineering, 4University of California, Santa Barbara, USA. · 2Departmentand ComputerofEngineering,Mechanical Engineering, 4University of California, Santa Barbara, USA. · 3DepartmentTechnologyof ElectricalProgram, 2Departmentand ComputerofEngineering,Mechanical Engineering, 4University of California, Santa Barbara, USA.

Haptic Feedback Materials Science

Jun 3, 2026cond-mat.mtrl-sci

Autonomous heterogeneous catalyst discovery with a self-evolving multi-agent digital twin

Theoretical heterogeneous catalysis promises rapid catalyst discovery, yet computational and machine-learning predictions often deviate from experiment and stay confined to narrow material families, for want of a faithful, condition-aware catalytic simulator. We present CatDT (Catalysis Digital Twin), a self-evolving multi-agent system that builds an autonomous digital twin of a working catalyst, unifying gas-solid and liquid-solid modeling. From only a bulk crystal and a natural-language reaction description, eight specialized agents and 27 scientific tools predict stable facets, reconstruct working surfaces, enumerate and rank reaction pathways, locate transition states, and compute kinetics in 5-30 min on a single GPU. Two innovations address the hardest steps: UniMech finds dominant pathways for novel materials at over

10^3\times

lower cost than exhaustive enumeration by fusing agent-guided proposals with energy-cached graph search, and a memory-augmented reinforcement loop raises barrier-calculation success from 41% to 84% across 600 catalytic surfaces. Across seven gas-solid benchmarks -- stepped metals, single-atom catalysts, ordered intermetallics, vacancy-rich 2D sulfides and carbides, and a strong-metal--support-interaction (SMSI) interface -- every CatDT prediction lies within 0.5-2 times experiment over four orders of magnitude. For propane dehydrogenation, CatDT independently discovers non-precious candidates rivaling the Pt-based industrial benchmark, with a proposed Ni@ZrO

_2

SMSI overlayer reaching a simulated TOF of

1.63~\text{s}^{-1}

at

\sim

100% selectivity. More broadly, the decisive factor for a faithful catalyst digital twin -- or any multi-stage scientific simulator -- is not raw LLM capability but the engineered harness around it: deterministic tools, persistent memory, and verified self-improvement that compound across models, tools, and runs.

Zhilong Song, Zongmin Zhang, Lixue Cheng

Department of Chemistry, Hong Kong University of Science and Technology, Kowloon, Hong Kong 999077, China · IAS Center for AI for Scientific Discoveries, Hong Kong University of Science and Technology, Kowloon, Hong Kong 999077, China · Department of Computer Science and Engineering, Hong Kong University of Science and Technology, Kowloon, Hong Kong 999077, China +1

Materials Science Digital Twins Autonomous Research Agents Self-Evolving Agents

Jun 1, 2026cs.LG

Hybrid Neural Ordinary Differential Equations for Data-Efficient Polymerization Modeling with Incomplete Kinetics

Accurate prediction of polymerization dynamics is essential for process design, control, and optimization. Yet, purely mechanistic models require labor-intensive parameterization of partially characterized kinetics, while purely data-driven models demand large, diverse datasets that are costly to obtain, particularly in early-design stages. We propose a hybrid Neural Ordinary Differential Equation (NODE) framework for data-efficient modeling of free-radical polymerization. Using batch polymerization of methyl methacrylate (MMA) as a case study, the mechanistic mass balances are retained explicitly, and only the partially-characterized effective radical concentration governing monomer consumption is learned from data through a neural network surrogate, while established reactions such as initiator decomposition, propagation, and termination remain physically modeled. The hybrid NODE is evaluated against a discrete-time feedforward neural network and a purely data-driven NODE under sparse data conditions, with models trained on as few as ten measurements under both regular and irregular sampling. The hybrid NODE consistently achieves lower prediction errors and more physically consistent extrapolations than both purely data-driven baselines. In a generalization scenario with noisy data and unseen operating conditions, the hybrid NODE achieves an RMSE of 0.013, compared to 0.31 for the data-driven NODE and 0.68 for the discrete-time model, demonstrating that learning only a closure term rather than the full dynamics is sufficient for reliable prediction under limited data availability.

Marah Almanasreh, Alexander Mitsos, Eike Cramer

RWTH Aachen University, Process Systems Engineering (AVT.SVT), 52074 Aachen, Germany · JARA-CSD, 52425 Jülich, Germany · Energy Systems Engineering (ICE-1), Forschungszentrum Jülich, 52425 Jülich, Germany +1

Neural Surrogate Modeling Materials Science Neural ODEs Data-Efficient Learning

Jun 1, 2026cs.AI

Topological texture analysis of microscopy images of dynamic casein gelation and its relation to rheological properties

We propose a novel computational toolbox that integrates Topological Data Analysis (TDA), Differential Box Counting (DBC), Multifractal Partition (MFP), and Local Binary Patterns (LBP), applied to time-lapse super-resolution STED microscopy images of sodium caseinate gelation induced by glucono-delta-lactone (GDL) at 30 °C and 40 °C and two GDL concentrations (1.8% and 3.5% w/v). TDA tracked topological loops, closed ring-like structures reflecting protein network interconnectivity, via max-Betti-1 curves, which revealed a lag phase of dispersed aggregates, a sharp decay coinciding with network percolation and the rheologically observed sol-gel transition, and a post-gelation increase corresponding to network rearrangements. These topological transitions were corroborated by DBC and MFP as these methods were able to resolve changes in structural complexity and spatial heterogeneity. The toolbox was validated on simulated fractal images prior to experimental application. Together, these descriptors provided sensitivity to subtle microstructural transitions that bulk rheology captured as averaged bulk mechanical responses. This integrated approach provides a robust quantitative tool for characterizing complex microstructure in food and material science with evolving microstructural dynamics. Code is available at https://github.com/Zahratabatabaei/Delifood_CV_paper.git

Zahra Tabatabaei, Diana Soto Aguilar, Jose C. Bonilla +2

Department of Computer Science, University of Copenhagen, Denmark. · Department of Green Technology, University of Southern Denmark, Denmark. · Department of Food Science, University of Copenhagen, Denmark.

Materials Science Microscopy Image Analysis

May 31, 2026cs.AI

Property Prediction of Stacked Bilayer Materials: A Multimodal Learning Approach

AI for materials science is a critical topic within AI for science, aiming to accelerate materials discovery and produce accurate property predictions. Bilayer 2D material stacking is essential for exploring new materials with novel functions and inherent phenomena, enabling the creation of new 2D bilayers for diverse real-world applications. Research on bilayer vdWs materials has made significant progress from experimental and computational perspectives. Various bilayer materials have been successfully synthe sized experimentally and the increasing utilization of high-throughput computing technology has con structed several computational two-dimensional materials databases. However, the use of AI to model bilayer stacking and predict new properties remains underexplored, necessitating further research studies. In this work, we propose a novel multimodal learning approach to study the interfaces between dissimilar materials that jointly enable new or multiple functions, and to predict new properties arising from the vertical integration (stacking) of different functional material layers under given configurations. Comprehensive experiments demonstrate the effectiveness and efficiency of our approach compared to baseline methods. Our code is available at https://github.com/AnVuong123/bimat ml.

An Vuong, Minh-Hao Van, Chen Zhao +1

University of Arkansas · Baylor University

Materials Property Prediction Materials Science

May 31, 2026cs.CE

Machine Learning Surrogate Modeling for Homogenization of Hyperelastic Materials with Boolean Microstructures

Data-driven surrogate models are an alternative to numerical homogenization of heterogeneous materials. In this contribution, a supervised learning approach is presented for predicting effective Lamé parameters of hyperelastic composites from low-dimensional microstructural descriptors. The data set is based on previously published numerical homogenization results for ensembles of two-phase stochastic microstructures generated by planar Boolean models, covering variations of inclusion shape, phase contrast, and area fraction; see Brändel, Brands, Maike, Rheinbach, Schröder, Schwarz and Stoyan (2022). A neural network is trained on combinations of scalar and curve-valued statistical descriptors, including the area fraction, a derived scalar shape descriptor

τ

, the two-point correlation function

S_2(r)

, and the lineal-path function

\ell(z)

. Additional data representing limiting cases of the parameter space are incorporated to stabilize training and improve extrapolation behavior. The surrogate is evaluated by leave-one-grain-type-out cross-validation in order to assess generalization to unseen grain geometries. Numerical results demonstrate that additional descriptors can reduce relative errors. A predictor trained with

τ

and

S_2(r)

provides a compact representation with good quantitative accuracy and regular dense response behavior. Adding the lineal-path function

\ell(z)

further reduces the error at the available data points, indicating that it is a promising additional descriptor; however, dense post-training response evaluations show that improved pointwise accuracy does not automatically guarantee physically admissible behavior between sampled parameter values. This motivates future work on physically constrained surrogate models, loss formulations, bounded output parametrizations, and a more systematic representation of curve-valued geometric descriptors.

Matthias Brändel, Oliver Rheinbach

Technische Universität Bergakademie Freiberg, Institut für Numerische Mathematik und Optimierung, Fakultät für Mathematik und Informatik, 09596 Freiberg, Germany.

Neural Surrogate Modeling Hyperelasticity Materials Property Prediction Materials Science Computational Materials Science

May 30, 2026cond-mat.mtrl-sci

Benchmark Dataset for Catalysis on 2D MXenes

Merging first-principles calculations with machine learning (ML), we aim to accelerate the exploration of catalytic behaviour in novel materials. We focus on two-dimensional (2D) Ti

_2

CT

_y

MXenes, whose versatile surface chemistry makes them particularly compelling candidates for catalysis. Resolving their composition and structure under realistic conditions exceeds the reach of standard density functional theory (DFT) due to computational cost. To address this challenge, we generate a comprehensive dataset of 50,000 DFT calculations for training and 10,000 for testing, encompassing both Ti

_2

CT

_y

MXene configurations and molecular systems, along with an additional test dataset with 1000 genuinely new, larger systems to investigate how well models generalise. We train and validate widely used and competitive machine learning interatomic potential (MLIP) models, including EquiformerV2, MACE, MatRIS, and UPET, that accurately predict atomic forces and formation energies -- quantities that DFT must repeatedly compute for structural and catalytic investigations -- for these 2D materials. This combined DFT-ML framework achieves computational acceleration on the order of approximately

1-4 \cdot 10^3

(on a CPU) while maintaining desired-level accuracy (approximately +/-

10

meV/A for forces and approximately +/-

1

meV for per-atom energies), paving the way for more efficient investigations of MXene catalytic behaviour. Moreover, we perform an extensive qualitative evaluation of the trained models, showcasing the importance of comprehensive simulation-based comparison beyond benchmark metrics. The dataset and the trained models with the code are available at https://huggingface.co/datasets/CatalystAnonymous/catalyst_mxenes.

Pavlo Melnyk, Anmar Karmush, Mårten Wadenbäck +4

Computer Vision and Learning Systems, Department of Electrical Engineering (ISY) & AI4X, Linköping University (LiU), 58183 Linköping, Sweden. · Materials Design Division, Department of Physics, Chemistry and Biology (IFM), and Wallenberg Initiative Materials Science for Sustainability (WISE); Linköping University (LiU), 58183 Linköping, Sweden. · Wallenberg Initiative Materials Science for Sustainability (WISE); Linköping University (LiU), 58183 Linköping, Sweden.

Machine Learning Interatomic Potentials Benchmark Design Materials Property Prediction Materials Science Computational Materials Science

May 29, 2026cs.AI

Coupling Language Models with Physics-based Simulation for Synthesis of Inorganic Materials

Modern generative machine learning (ML) models can propose novel inorganic crystalline materials with targeted properties; however, synthesis planning of these materials remains difficult due to the complexity of the associated physical processes and limited availability of computational tools. We introduce a novel hybrid framework to evaluate Large Language Models (LLMs) in inorganic synthesis planning by combining thermodynamic databases with simplified kinetics models to approximate realistic synthesis conditions. As a case study, we focus on the niobium-oxygen system, which features multiple industrially relevant oxide phases with well-characterized data. In computational simulations, we compare LLM-generated synthesis routes with classical path-planning algorithms, showing that the implicit priors in LLMs can yield more viable strategies. In our evaluation setting, classical search methods serve primarily as a foil rather than a direct competitor. This illustrates the relative complexity of the problem and highlights where the LLM's implicit priors add value.

Edward W. Staley, Tom Arbaugh, Michael Pekala +6

Johns Hopkins Applied Physics Laboratory, Laurel, MD 20723 · Johns Hopkins University, Baltimore, MD 21218

Materials Science Large Language Model-Guided Scientific Discovery Physics-Based Simulation

May 29, 2026cond-mat.soft

Discovering Thermodynamically Admissible Dissipation Potentials via Grammar-Based Symbolic Regression

Constitutive laws for inelastic materials must satisfy strict thermodynamic admissibility requirements, yet current data-driven approaches sacrifice interpretability, even when formal guarantees are provided by physics-encoded architectures. We propose a symbolic regression framework for the data-driven discovery of dissipation potentials governing the evolution of internal variables within the Generalized Standard Materials (GSM) formalism. Starting from the Clausius--Duhem inequality, we enforce the thermodynamic requirements, convexity and non-negativity, that the dual dissipation potential must satisfy to guarantee non-negative mechanical dissipation. These requirements are formulated in the general subdifferential setting, encompassing rate-dependent (viscoelastic) and viscoplastic dissipative mechanisms, including potentials with genuine elastic domains, within a unified framework. Candidate potentials are generated by a composition-extended convexity-preserving grammar that guarantees thermodynamic admissibility \emph{by construction}. The framework is validated on synthetic datasets spanning Newtonian, power-law, and Bingham viscoplastic ground truths under process and measurement noise, and on experimental oscillatory shear measurements of a synthetic elastomer across multiple strain amplitudes and frequencies, where the discovered potentials reproduce the amplitude-dependent softening of the dynamic moduli and outperform a calibrated linear Zener baseline.

Federico Califano, Jacopo Ciambella

Materials Science Computational Materials Science Symbolic Regression

May 29, 2026cs.LG

AI-Guided Design and Optimization of Graphite-Based Anodes via Iterative Experimental Feedback

This study presents an iterative AI-guided workflow that accelerates graphite-based anode development by improving both formulation feasibility and process robustness. Sequential learning via AI/ML-guided multiobjective inverse design for anode optimization was implemented using the Citrine Platform. Starting from a noisy, incomplete dataset, the Citrine Platform was used to generate early surrogate models, which despite low predictive certainty highlighted missing process constraints. By iteratively adding feasibility labels and boundary condition failures, the workflow rapidly converged toward manufacturable, higher-performing formulations. Fabrication reliability improved from frequent process failures to 100% successful cell production, while the fraction of cells delivering

\geq

350 mAh g

^{-1}

increased from 28.4% to 84.8%, with capacity retention rising from 42.1% to 97.3%. These results demonstrate that structured, feedback-driven AI workflows can transform imperfect industrial data into actionable guidance, enabling faster, more reproducible optimization of battery electrode manufacturing.

Qian Du, Mark M. Sullivan, James E. Saal +1

hte GmbH, Kurpfalzring 104, 69123 Heidelberg, Germany · Citrine Informatics, 2629 Broadway St., Redwood City, CA 94063, USA

Surrogate-Assisted Optimization Materials Science Lithium-Ion Batteries

May 29, 2026cond-mat.mtrl-sci

A Padding Method for Enhanced Encoding of Inorganic Structures with Varying Chemical Compositions

Designing novel inorganic materials through generative models remains an important challenge for material science, driven by the complexity and diversity of inorganic structures across expansive chemical compositions and structural landscape. The vast combinatorial space of inorganic compounds demands innovative, AI-driven approaches to overcome limitations in generative accuracy and efficiency. To address this, we introduce a novel method that redefines the encoding and generation of inorganic materials by utilizing domain-specific symmetry-aware representation. Our approach not only refines the representation of intricate inorganic structures but also contributes to the field of material discovery by enhancing the precision and stability of generated candidates. Central to our methodology is a novel padding technique that exploits crystal symmetry information to enhance the encoding process. By integrating Wyckoff position length-aware padding into an encoder architecture, we achieve a more robust informed representation of inorganic materials. This symmetry-driven enhancement improves deep learning models to generate stable, previously unexplored inorganic structures with superior accuracy and computational efficiency. Furthermore, we introduce an end-to-end system that leverages the machine learning potential models to seamlessly generate novel, even those unseen in the training data, and stable inorganic materials from initial data to validated output. This pipeline integrates advanced generative models with stability analysis, marking a significant leap forward in the automated exploration and design of next-generation inorganic materials. Our method improved reconstruction accuracy 5.3% in proton conductor data, and generated 63.5% more novel stable inorganic material to baseline model on the perov-5 dataset.

Thang Dang, Haderbache Amir, Tzanakakis Alexandros +1

Fujitsu Limited, Japan · National Technical University of Athens, Greece

Representation Learning Materials Science Crystal Structure Generation

May 28, 2026cs.AI

OmniMatBench: A Human-Calibrated Multimodal Reasoning Benchmark Across 19 Materials Science Subfields

As multimodal language models play an increasingly important role in scientific research, materials science offers a critical testbed due to its interdisciplinary, multimodal, and application-driven nature. However, existing materials benchmarks mainly focus on property prediction, knowledge QA, or characterization understanding, leaving the broader reasoning process from materials knowledge to application underexplored. To fill this gap, we present OmniMatBench, a human-calibrated multimodal reasoning benchmark for materials science. OmniMatBench contains 3,171 expert-curated QA and calculation problems across 19 materials-science subfields, spanning fundamental materials knowledge, structural and engineering materials, materials processing and manufacturing, and functional and applied materials. We evaluate 13 open-source and closed-source MLLMs and find that the best model achieves only a 0.372 overall score, revealing a substantial gap in current materials-science reasoning. Further analysis shows strong variation across subfields, fixed reasoning heuristics, uneven materials knowledge, and limited high-level knowledge application under formula-, retrieval-, and code-assisted settings. OmniMatBench provides crucial insights into the capabilities and limitations of current MLLMs and establishes a foundation for reliable AI assistants in materials-science research.

Wanhao Liu, Jiaqing Xie, Qian Tan +10

University of Science and Technology of China · Shanghai Artificial Intelligence Laboratory · Fudan University +4

Benchmark Design Scientific QA Multimodal Reasoning Materials Science Multimodal Model Evaluation

May 28, 2026cs.CV

Low-Magnification SEM May Suffice: Interpretable Deep Learning for Multi-Scale Fracture-Cause Classification in Zirconia-Toughened Alumina

Reliable identification of fracture origins in alumina matrix composite hip and knee implants is critical for quality assurance and patient safety, yet current fractographic workflows are time-consuming, partly subjective, and reliant on high-magnification scanning electron microscopy (SEM). We present an interpretable vision-transformer (ViT) workflow for automated classification of fracture causes in an alumina matrix composite (BIOLOX delta, CeramTec GmbH) widely used in total joint replacements. A dataset of 8,493 SEM images (50x-10,000x) was curated from five years of in-production burst and proof tests and annotated into three defect categories defined along the manufacturing chain: green body, hard machining, and material defects. Under severe class imbalance, the fine-tuned ViT reached an accuracy of 0.907 and a macro-F1 of 0.888 in stratified five-fold cross-validation, with a two-stage perceptual-hash/SSIM leakage audit confirming negligible specimen overlap. Notably, performance at low magnification (50x) was comparable to that at high magnification (1k-10kx), indicating that macro-scale features - mirror geometry and hackle line fields - already encode sufficient diagnostic signal. Grad-CAM attributions consistently localised on canonical fractographic cues (mirrors, hackles, pores, machining marks), aligning with established fractographic criteria. Together, these results position interpretable ViTs as a complementary tool for ceramic-implant quality assurance, enabling low-magnification pre-screening and reducing reliance on time-intensive high-magnification inspection.

Julian Schmid, Pawel Astankow, Tom Vater +3

CeramTec GmbH, CeramTec-Platz 1–9, 73207 Plochingen, Germany · CeramTec

Materials Science Explainable Image Classification Microscopy Image Analysis Image Classification

May 28, 2026cs.CL

From Blind Guess to Informed Judgment: Teaching LLMs to Evaluate Materials by Building Knowledge-Augmented Preference Signals

As candidate generation and high-throughput experimentation advance, the primary bottleneck in materials discovery is shifting from property prediction to making reliable evaluations among massive candidate sets. We propose a Knowledge-Augmented Preference Signals Framework, MaterEval, that automatically produces, for the same candidate, two evaluations: an informed judgment that follows expert rules and provides supporting evidence, and a rule-removed blind guess. By pairing the two evaluations as preference data, we guide general-purpose large language models (LLMs), originally lacking materials-specific criteria, from intuitive judgment toward reliable evaluation supported by explicit evidence. To balance throughput, cost, and reliability, we further introduce a fast-slow reasoning scheme that decouples large-scale rapid screening from in-depth review on a small subset. Using high-entropy alloy (HEA) assessment as a case study, we show that, without external retrieval and relying solely on internalized capabilities, small open-source LLMs achieve substantial gains in accuracy, conclusion consistency, and evidence discrimination, approaching the performance of rule-based closed-source LLMs. These results demonstrate that expert rules can be systematically transformed into learnable preference signals, enabling a low-cost and deployable evaluation module for autonomous materials discovery loops.

Yeyong Yu, Wenya Hu, Xing Wu +1

School of Computer Engineering & Science, Shanghai University, Shanghai, 200444, China. · Center of Materials Informatics and Data Science, Materials Genome2026 Institute, Shanghai University, Shanghai, 200444, China. · Key Laboratory of Silicate Cultural Relics Conservation (Shanghai University), Ministry of Education, China. +1

LLM Evaluation Pairwise Preference Evaluation Materials Science Large Language Model-Guided Scientific Discovery Preference Learning

May 28, 2026cs.AI

CrystalXRD-Bench: Benchmarking Vision-Language Models for XRD Peak Indexing Across Diverse Crystalline Materials

Miller-index identification from powder XRD patterns requires capabilities untested by existing multimodal benchmarks: the model must read a narrow peak location from a rendered scientific curve and then connect that observation to multi-step crystallographic reasoning. We introduce CrystalXRD-Bench, a 250-sample benchmark built from 10 public crystallographic databases for a single task: recover the full set of HKLs contributing to the highest-intensity peak in an XRD pattern. Each sample pairs the rendered XRD image with the source CIF text and chemical formula, so visual extraction errors and reasoning errors can be examined side by side. We evaluate seven vision-language models. The best Jaccard score is 0.5888 (GPT-5.4) with an exact-match rate of 37.6%, yet six of seven models remain below Jaccard 0.50; the task is far from solved. Error patterns vary systematically: double-peak cases are especially brittle, recall-heavy models gain coverage by over-predicting HKLs, and access to CIF text does not close the gap in crystallographic calculation. Alongside model rankings, the benchmark identifies the conditions under which current VLMs fail on quantitative scientific figures. All data and evaluation code will be publicly available.

Chengliang Xu, Xiaogang Li, Peiyao Xiao +3

Alibaba Group, Beijing, China

VLM Evaluation Materials Science VLM Reasoning

May 28, 2026q-bio.QM

Mixing Vector Model for Copolymer Inference via Mixed Integer Linear Programming

A novel two-phase molecule inference framework, mol-infer, has recently been developed to infer chemical graphs with prescribed abstract structures and desired property values through mixed integer linear programming (MILP) under the two-layered model, with guaranteed optimality and exactness relative to the given learned prediction function and structural constraints. In this study, we extend this framework to copolymers by introducing a simple feature representation, called the mixing vector (MV) model. In the proposed model, a copolymer feature vector is represented as a convex combination of MILP-tractable monomer descriptors weighted by the mixing ratio of the constituent monomers. This representation does not require explicit sequence-class information and is therefore naturally compatible with MILP-based inverse design. Under this model, we construct prediction functions for several copolymer property datasets using artificial neural networks, reduced quadratic multiple linear regression, and random forests. The proposed representation achieves practically useful predictive performance across multiple physicochemical property datasets; in particular, the best test R^2 score exceeds 0.7 for nine of the ten datasets and exceeds 0.9 for six datasets. We also formulate a multi-monomer inverse-design problem under the MV representation with a prescribed mixing ratio and show that the resulting MILP instances remain tractable, even for three-monomer settings. Finally, we perform an external consistency check by re-evaluating the inferred candidates and comparing the re-computed property values with those predicted by the learned model. Overall, the proposed framework gives a tractable first step toward model-level exact inverse design of copolymers under the two-layered model.

Jianshen Zhu, Raveena Rai, Taiyo Sohkawa +4

Department of Information Science and Technology, Tokyo University of Science, Noda 278-8510, Japan · Discrete Mathematics and Computational Intelligence Laboratory, Department of Mathematics, Quaid-i-Azam University, Islamabad 45320, Pakistan · Graduate School of Informatics, Kyoto University, Kyoto 606-8501, Japan +3

Molecular Optimization Materials Property Prediction Materials Science Inverse Design

May 27, 2026cond-mat.mtrl-sci

Sustainable Metal-Organic Framework Water Harvesters in the Artificial Intelligence Era

Metal-organic frameworks (MOFs) are excellent candidates for water harvesting due to their tunable pore environments, which can be precisely engineered to capture and release water in arid conditions. Integrating artificial intelligence (AI) into MOF discovery can further accelerate the design of high-performance sorbents by identifying structural features that enhance atmospheric water harvesting (AWH), stability, and cycling efficiency. In this Perspective, we examine key MOF design principles, including cooperative adsorption, operational relative humidity (RH), uptake capacity, hysteresis, and scalability. We highlight recent design advancements such as multivariate strategies and long-arm linker extension, and examine how these principles tune pore capacity and hydrophilicity, while preserving stability and crystallinity. Furthermore, we discuss how AI, large language models (LLMs), and data mining can accelerate the discovery process through predictive synthesis, inverse design, and elucidating synthesis-structure-property relationships for the next generation of MOF water harvesters.

Reid A. Coyle, Shyam Chand Pal, Peter Walther +3

Department of Chemistry, Washington University, St. Louis, MO 63130, United States. · Institute of Materials Science & Engineering, Washington University, St. Louis, MO 63130, United States.

Materials Science

May 27, 2026cond-mat.stat-mech

Thermodynamic properties of chemically disordered compounds via AI-driven estimation of partition function with the PULSE method

In this article, we present an improved version of the PULSE method (Partition function Unsupervised Learning Sampling and Evaluation) for estimating the thermodynamic properties of chemically disordered compounds. The aim is to reduce the computational cost of Monte Carlo approaches for this type of material and to demonstrate that this generative tool can estimate thermodynamic properties by sampling and estimating the partition function of the system. To validate this innovative approach, we use the 2D Ising model as a benchmark. We demonstrate that our method accurately reproduces average properties with high precision and efficiency compared to traditional Monte Carlo sampling methods. Our results highlight the efficiency and adaptability of the PULSE method, making it a valuable tool for studying materials for which conventional methods are too inefficient to compute properties affected by chemical disorder at low cost.

Baptiste Bernard, Luca Messina, Eiji Kawasaki +1

aCEA DES IRESNE DEC Cadarache F-13108 Saint-Paul-Lez-Durance France · bUniversite Paris-Saclay CEA LIST F-91120 Palaiseau France

Materials Property Prediction Materials Science

May 27, 2026cs.AI

ProvMind: Provenance-grounded reasoning for materials synthesis

Materials process optimization requires reasoning over routes, conditions, tools and causal dependencies, yet most computational formulations flatten synthesis procedures into text or ordered steps. We introduce MatProcBench, a provenance-grounded benchmark constructed from literature-mined MatPROV graphs, to evaluate seven process-reasoning tasks spanning route continuity, step-level variable inference and global causal consistency under both same-split and shift-aware evaluation, including a strict dual-OOD split that combines temporal and material-class shift. We further introduce ProvMind, a process-memory reasoning framework that retrieves analogous training processes, converts them into provenance-aware option-level compatibility scores, and uses a language model for constrained final decision making. ProvMind achieves 52.84% accuracy on the dual-OOD split, outperforming prompting, retrieval-augmented and supervised fine-tuning baselines.

Yiming Zhang, Ryo Tamura, Koji Tsuda

Graduate School of Frontier Sciences, The University of Tokyo, Chiba, Japan. · Center for Basic Research on Materials, National Institute for Materials Science, Tsukuba, Ibaraki, Japan. · RIKEN Center for Advanced Intelligence Project, Tokyo, Japan.

Reasoning Evaluation Materials Science Structured Reasoning LLM Reasoning

May 26, 2026cond-mat.soft

On the Equivariant Learning of the $Q$ -tensor Order Parameter

We construct and evaluate group-equivariant neural networks for the prediction of the two-dimensional

Q

-tensor order parameter of nematic liquid crystals from synthetically generated microscopic textures. Seven architectures, equivariant to cyclic groups

C_k

of order

k

for

k=4,\,8,\,16,\,32,\,64,\,128,\, 256

, are built using a combination of weight-sharing constraints, equivariant activations and regularization techniques. To do this, we construct rotation-like permutation matrix groups with elements

\varrho_{C_k}(g)

that act on row-wise vectorized images, thereby approximating a

\frac{2π}{k}

rotation of the circular subdomain on square images. We show that all seven equivariant models satisfy the

Q

-tensor equivariance constraint to within single-precision floating point accuracy. Comparing against approximate parameter-matched non-equivariant benchmarks, with and without data augmentation, we find that the equivariant models consistently achieve lower errors and generalize more robustly to unseen defect configurations. Performance increases with group order, suggesting that the incorporation of finer rotational symmetry leads to lower errors.

Julia Navarro, Mark Wilkinson

Nottingham Trent University, UK · Berea College, USA

Equivariant Neural Networks Materials Science Equivariant Representation Learning

May 26, 2026cond-mat.mtrl-sci

MatFormBench: A Benchmarking Evaluation Framework for Target-Driven Materials Formulation

Inverse design of materials has significantly advanced target-driven formulation optimization, yet existing materials machine learning benchmarks remain limited to forward property prediction, failing to systematically evaluate inverse optimization and generation algorithms, a critical gap that hinders the progress of target-driven materials design. To address this limitation, we propose MatFormBench, a novel benchmarking ecosystem tailored to evaluate and guide generative strategies for target-driven formulation. MatFormBench integrates a physics-driven formulation generation scheme to generate synthetic samples that faithfully emulate realistic materials structure-property response relationships, complemented by five escalating difficulty levels to quantify the complexity of these relationships. To rigorously assess algorithm performance, we further propose MatFormScore, a multi-dimensional metric that comprehensively quantifies performance across five critical axes: target success, search efficiency, exploratory capacity, robustness, and stability. We validate MatFormBench by evaluating 39 diverse inverse design algorithms, covering classical surrogate-assisted black-box search, state-of-the-art deep generative models, and increasingly popular Large Language Model (LLM)-based recommendation strategies. Across 1170 standardized algorithm-task evaluations, diffusion-based models demonstrate the strongest overall performance, while Variational Autoencoder (VAE)-based and Genetic Algorithm (GA)-based methods exhibit distinct advantages in specific scenarios. By establishing a unified evaluation standard for target-driven materials formulation, MatFormBench enables reproducible benchmarking, principled algorithm comparison, and diagnostic analysis of inverse design strategies, providing a foundational tool for advancing materials inverse design.

Linhan Wu, Chenxi Wang, Chuhan Yang +2

DeepVerse

Benchmark Design Black-Box Optimization Materials Science Synthetic Benchmark Generation Inverse Design

May 26, 2026physics.chem-ph

DGLD: Domain-Gated Latent Diffusion for the Discovery of Novel Energetic Materials

Energetic-materials performance gains translate directly into reduced propellant mass, smaller warheads, and more efficient civilian gas-generators, yet no new HMX-class compound has been disclosed in fifteen years. Designing one is a sparse-label problem: of ~66 k labelled CHNO molecules only ~3 k carry experimental or DFT-quality measurements, and naive generative models trained on the full mixture either memorise the high-performance tail or extrapolate without calibration. We introduce Domain-Gated Latent Diffusion (DGLD): a label-quality gate at training time, multi-task score-model guidance at sample time, and a four-stage chemistry-validation funnel ending in first-principles DFT audit. The result is 12 DFT-confirmed novel leads. The headline compound, 3,4,5-trinitro-1,2-isoxazole (L1), reaches \r{ho}"cal" =2.09 g/cm3 and D"K-J,cal" =8.25 km/s and is structurally dissimilar from all 65 980 training molecules (nearest-neighbour Tanimoto 0.27). A co-headline lead, E1 (4-nitro-1,2,3,5-oxatriazole), exceeds L1 on calibrated detonation velocity (D_"K-J,cal" =9.00 km/s) from a chemotype family disjoint from L1's. DGLD is the only method to land in the productive quadrant (simultaneously novel and on-target) at DFT level. SMILES-LSTM memorises 18.3% of its outputs exactly; SELFIES-GA's best novel candidate loses 3.5 km/s under DFT audit; REINVENT 4 generates novel high-N heterocycles but peaks at D=9.02 km/s. Code, checkpoints, and 918 mined hard negatives are released on Zenodo (DOI 10.5281/zenodo.19821953); the next compound to enter the HMX-class band can be discovered, validated, and recommended for synthesis at the cost of a few GPU-days.

Yehudit Aperstein, Alexander Apartsin

Department of Intelligent Systems, Afeka Tel-Aviv College of Engineering, Israel. · School of Computer Science, Faculty of Sciences, HIT-Holon Institute of Technology, Israel.

Molecular Optimization Latent Diffusion Models Materials Science Molecular Generation

May 26, 2026cs.LG

PRISM: Position-encoded Regressive Inverse Spectral Model for Multilayer Thin-Film Design

The inverse problem of multilayer thin-film optical coatings design represents a complex combinatorial-continuous optimization challenge. We present PRISM (Position-encoded Regressive Inverse Spectral Model), a unified decoder-only autoregressive transformer that streamlines this process by jointly predicting discrete material selection and continuous thickness regression within a single backbone. PRISM introduces two primary architectural innovations: (1) spectrum prefix conditioning, which utilizes standard prefix tokens for in-context target injection, and (2) cumulative-depth Rotary Position Embeddings, which encode continuous thickness directly into the positional representation to preserve the physical spatial relationships of the stack. Our benchmarks demonstrate that a PRISM-13M model reduces MAE by over 50% compared to other transformer baselines while utilizing only one-fifth of the parameters. Furthermore, a 44M-parameter variant achieves state-of-the-art performance (MAE = 0.010) on our in-distribution validation benchmark and operates significantly faster than simulated annealing, offering a highly efficient alternative to classical optimization methods.

Runtian Wang, Renhao Xue, Baige Chen +1

Independent Researcher · Amazon

Transformer Materials Science Inverse Design