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Momentum

9 papers in the last four weeks, against 2 the four weeks before. 0.1% of all new papers.

Jul 6Week of Sep 21

Latest papers 69

Sep 29, 2026cs.RO

FORM: Robot Manipulation through Direct Material Law Identification

When interacting with an unfamiliar deformable material, a robot lacks prior knowledge of its physical properties and how it will respond to applied forces and motion. Rapid online identification is therefore essential for reliable manipulation. We present FORM (From Observed Response to Material laws), which identifies material properties from a single robot interaction and reuses the recovered model to plan manipulation under new actions and geometries. We use weak-form momentum balance to convert observed material motion and contact forces into linear equations in the unknown material parameters. These equations are assembled using the same material point method discretization as the forward simulator, so identification reduces to linear least-squares solves whose solutions can be used directly for prediction without refitting or conversion. Across four material classes, FORM reduces identification time from roughly 10--25 minutes for iterative baselines to 2--5 seconds, while maintaining competitive accuracy on new motions, initial conditions, and geometries. We demonstrate our approach in simulation and on hardware across four manipulation tasks: elastic rod insertion, golf putting with an elastic club, elastoplastic shaping, and target-volume pouring. In each task, the model identified from a single interaction is reused to plan new motions or manipulate a different geometry. FORM estimates elastic properties within 3.4% and elastoplastic properties within 2%, achieves 72.4--77.8% IoU in dough shaping, and keeps mean pouring error at 3.8 mL across target volumes of 60--160 mL.

Stepan Tretiakov, Ruihan Zhao, Cheng-Hsi Hsiao +6

Department of Mechanical Engineering, University of California, Berkeley, CA 94720, USA. · Chandra Family Department of Electrical and Computer Engineering · Maseeh Department of Civil, Architectural and Environmental Engineering +2

Deformable Linear Objects Robotic Manipulation Materials Robot Systems Motion Momentum+1

Sep 24, 2026cond-mat.mtrl-sci

From Processing to Functionality: Engineering Accessible Material States in Cu-Embedded SiO $_x$ Memristive Devices

Resistive switching in oxide-based devices is widely governed by stochastic defect processes, yet a predictive link between fabrication conditions and functional behavior remains elusive. Here, we establish a multiscale framework connecting plasma-defined deposition conditions to macroscopic device functionality in sputtered SiO

_x

/Cu/SiO

_x

-based systems. By combining large-scale statistical analysis of more than 50,000 experimentally characterized devices with physics-based plasma and atomistic simulations, we show that device behavior does not emerge from deterministic process-to-performance mappings, but from a probabilistic cascade spanning defect formation, defect-state evolution, and functional-regime emergence. Data-driven clustering reveals a continuous functional state space composed of operational switching types, while inverse modeling identifies the reconstructed oxygen-vacancy density as an effective latent descriptor capturing the combined influence of structural disorder and defect topology. This latent descriptor is strongly coupled to both Cu redistribution and electrical response, linking otherwise hidden material properties to observable device characteristics. Furthermore, macroscopic switching behavior is argued to arise from ensemble integration across spatially heterogeneous subdomains, providing a physical explanation for the pronounced variability of large-area devices. These findings shift the perspective from deterministic defect engineering toward probabilistic defect-state design and establish a physically grounded framework for understanding and controlling functional variability in such oxide-based systems, such as memristive or resistive-switching devices.

Tobias Gergs, Rouven Lamprecht, Sahitya Yarragolla +5

Theoretical Electrical Engineering, Department of Electrical and Information Engineering, Kiel University, Kaiserstraße 2, 24143 Kiel, Germany · Chair of Applied Electrodynamics and Plasma Technology, Faculty of Electrical Engineering and Information Technology, Ruhr University Bochum, 44780 Bochum, Germany · Fraunhofer Institute for Electronic Nano Systems ENAS, 09126 Chemnitz, Germany +4

Reram Crossbar Stochastic Processes Materials Device Implicit

Sep 22, 2026cs.LG

OMatG-flash: An All-Atom Flow Map with Reinforce Adjoint Matching for Scalable Materials Discovery

The discovery of novel inorganic materials drives technological breakthroughs in critical fields such as computing and energy storage. Generative AI has promised to accelerate the materials discovery pipeline, but state-of-the-art flow and diffusion models remain bottlenecked by the cost of proposing candidate materials. To address this, we introduce OMatG-flash, an all-atom flow map for inorganic crystal structure prediction (CSP) and de novo generation (DNG). OMatG-flash is a Pareto-optimal inference engine for materials, sampling candidate materials with an order of magnitude fewer inference steps and less wall-clock time than existing flow and diffusion models while demonstrating benchmark performance on par with the state-of-the-art. To enable post-training fine-tuning we apply Reinforce Adjoint Matching to flow maps, further improving match rates and RMSE on the unconditional CSP task. OMatG-flash showcases the potential of flow maps to accelerate generation of high-quality candidate inorganic materials and demonstrates a step forward in sample throughput necessary for data-hungry materials discovery workflows.

Thomas Egg, Harry Winston Sullivan, Ellad B. Tadmor +1

New York University · University of Minnesota

Data-Driven Materials Discovery Crystal Structure Prediction Materials Flow Map Flash Adjoint Matching+1

Sep 18, 2026cond-mat.mtrl-sci

Complete Neural Electronic Initialization Accelerates Materials DFT

We present the first complete machine learning method for accelerating plane-wave density functional theory (DFT) in materials under the projector augmented wave (PAW) formalism. We formalize seven criteria that a Complete Neural Electronic Initializer must satisfy for practical end-to-end PAW DFT acceleration. Applying these to prior work reveals two structure-dependent components, augmentation occupancies and spin initialization, whose absence prevents existing acceleration methods from providing complete reference-free initialization. We show that omitting these components can eliminate or reverse the acceleration obtained via models that only predict the smooth valence density. We satisfy the missing requirements by introducing AugNet, a general equivariant model for PAW augmentation occupancies, and the first general spin density model for materials, which predicts the smooth spin-difference density and spin-difference PAW augmentation occupancies using predicted magnetic moments to constrain the global magnetic state. Combined with existing valence density models, our full method satisfies all seven criteria and forms a fully reference-free electronic initializer for materials DFT, requiring no electronic quantities from a converged target calculation. We show that perfect initialization could cut PAW DFT wall time by 40-52%, and our method recovers up to 62% of this saving, reducing end-to-end DFT wall time by up to ~25% on unseen structures while preserving converged energies.

Felix Ærtebjerg, Jonas Elsborg, Arghya Bhowmik

Department of Energy Conversion and Storage, Technical University of Denmark

Density Functional Theory Quantum Chemistry Materials

Sep 14, 2026cs.AI

Mined from Scientific Literature: Process Schemas for Atomic Layer Deposition and Etching in Materials Science

Atomic layer deposition (ALD) and atomic layer etching (ALE) are reported heterogeneously across experimental and simulation literature in materials science, hindering comparison and machine-actionable reuse. We present four domain-expert-reviewed JSON Schemas for ALD and ALE experimental and simulation processes. Curated with schema-miner and grounded in QUDT using schema-miner pro, the schemas structure materials, process conditions, configurations , and measured or predicted results. We compare their scope, structure, and semantic grounding, and demonstrate their use for schema-guided literature extraction and publication of structured records through ORKG templates.

Sameer Sadruddin, Eleni Poupaki, Alex Watkins +5

TIB Leibniz Information Centre for Science and Technology, Hannover 30167, Germany · Department of Applied Physics and Science Education, Eindhoven University of Technology, Eindhoven 5600 MB, The Netherlands · Department of Chemistry, University of Warwick, Coventry CV4 7AL, United Kingdom +1

Materials Science Lithography Atoms Schema Materials Keyed Javascript Object Notation Record Yields+1

Sep 14, 2026cs.CV

Physics as the label for measuring and correcting materials reasoning in multimodal models

Vision-language and language models increasingly interpret materials data, yet benchmarks report that they hallucinate invalid properties and violate physical law. Evaluation matches final answers to scarce human labels, while discovery agents verify final proposals or density functional theory (DFT) execution. Neither measures the physical consistency of a model's reasoning chain. Materials data carries its own physics, making a large class of materials reasoning verifiable without annotation. We introduce MatPCR, a label-free benchmark whose programmatic oracles check diffraction geometry through Bragg's law, scale bars, spectral peaks, and Materials Project-grounded checks of near-hull stability, computed band-gap class, and net magnetization. We define the Physical-Consistency Rate over image and structure inputs; introduce Constraint-Grounded Self-Verification, an agentic loop whose gain survives self-refinement and equal-compute re-prompting controls; release an open verifier useful in distribution but near chance on all six held-out constraint types; and derive an exact identity for how oracle error displaces the reported rate.

Hasan Kurban, Rasul Khanbayov, Mustafa Kurban

College of Science and Engineering, Hamad Bin Khalifa University, Doha, Qatar · Ankara University, Ankara, Turkey

Materials Physics-Aware Models Label-Free Multimodal Model

Sep 13, 2026cs.RO

Language-Guided Representation Learning for Robust Cross-Sensor Material Recognition

Robots need touch to manipulate objects safely and reliably, as many properties, such as softness, texture, and contact stability, are hard to infer from vision alone. However, vision-based tactile sensors yield different observations of the same material due to variations in optics, elastomer properties, and illumination, leading to poor generalization when trained on a single or multiple sensors. We propose a language-guided distillation framework for learning sensor-robust tactile representations. Language encodes high-level semantic properties of touch (e.g., rough, soft, slippery) that remain invariant across sensing hardware, providing a natural sensor-agnostic supervisory signal. We construct a 39K-sample touch-language dataset with human-annotated material labels and train a tactile encoder to align sensor-specific tactile images with language embeddings in a shared semantic space. We evaluate our approach for few-shot learning and cross-sensor transfer and benchmark it on six existing tactile datasets. Our method achieves 95% accuracy in the 100-shot setting, improves cross-sensor transfer by an average of 13.3% accuracy, and yields up to 19% accuracy gains across six existing tactile datasets. These results demonstrate that language-guided distillation enables scalable and hardware-agnostic tactile representation learning. Code and dataset are available at https://mashood3624.github.io/Language_Tactile/

Mashood M. Mohsan, Muhayy Ud Din, Binzhao Xu +2

Khalifa University Center for Autonomous Robotic Systems (KUCARS), Khalifa University, UAE

Tactile Materials

Sep 13, 2026cond-mat.mtrl-sci

4DMulti: automated multicomponent identification at complex material interfaces

Mapping crystalline phases at heterogeneous interfaces is essential for understanding material performance and degradation. However, structural heterogeneity, phase overlap, and local disorder complicate diffraction interpretation, while growing data volumes make manual analysis increasingly impractical. We introduce 4DMulti, a physics-guided learning framework for automated multicomponent identification from large-scale four-dimensional scanning transmission electron microscopy (4D-STEM) data. The supporting diffraction data resource comprises over 6 million high-quality experimental patterns and labeled patterns generated by Sim2real. A retrieval-conditioned latent diffusion transformer (Sim2real) translates simulated patterns into experimental-style examples under constraints designed to preserve Bragg geometry, while a rotation-invariant coordinate convolutional network identifies phases across in-plane rotations. 4DMulti achieves 98.82% classification accuracy on a five-phase experimental nanoparticle benchmark, with ablation studies supporting the complementary benefits of domain adaptation and rotation-invariant classification. We define diffraction-inferred structural complexity (DISC), a normalized predictive entropy score that quantifies phase-assignment ambiguity within a specified candidate phase library. We apply 4DMulti to generate structural maps of superconducting heterostructures, corroded alloy surfaces, and degraded solid-state battery interfaces down to single-nanometer spatial resolution. 4DMulti connects simulation-derived crystallographic knowledge to automated experimental interpretation, establishing a foundation for scalable analysis of complex interfaces and data-driven discovery of interfacial design principles.

Haoran Zhang, Zian Mao, Shufen Chu +6

Global Institute of Future Technology, Shanghai Jiao Tong University, 200240, Shanghai, China. · Global College, Shanghai Jiao Tong University, 200240, Shanghai, China. · School of Materials Science and Engineering, Shanghai Jiao Tong University, 200240, Shanghai, China.

Powder X-Ray Diffraction Porous Media Electron Microscopy Crystal Structure Materials

Aug 31, 2026cs.CV

Analytic Dynamics: Learning Physics-Grounded Representation for Fast Intrinsic Dynamics Inference from Monocular Videos

Inferring object dynamics from visual observations is essential for intelligent agents to reason about and interact with the physical world, yet remains challenging due to the fundamental gap between visual evidence and intrinsic dynamics. Existing methods either rely on costly per-scene optimization, limiting efficiency and scalability, or directly map visual evidence to intrinsic dynamics without intermediate physical abstractions, making them prone to appearance and geometry shortcuts. To bridge this gap, we propose Analytic Dynamics, a feed-forward dynamics inference framework that introduces an intermediate physics-grounded dynamics representation between visual observations and intrinsic dynamics. Specifically, we leverage privileged physical states, including position, displacement, and deformation gradient fields, which are available in simulation, to learn a structured dynamics representation that is difficult to discover from visual observations alone. By aligning visual representations with this space, we equip visual models with a physics-grounded inductive bias, guiding them to capture dynamics-relevant patterns for material model classification and parameter regression. To facilitate this research, we develop a dynamics data generation pipeline and benchmark containing paired physical state trajectories, rendered videos, and ground-truth material models and parameters. Extensive experiments demonstrate that Analytic Dynamics achieves efficient, accurate, and generalizable dynamics inference from monocular videos.

Jailing Lin, Jikuan Zhang, Jianhua Sun

School of Artificial Intelligence, Shanghai Jiao Tong University

Inference Dynamics Monocular Video Materials

Aug 31, 2026cs.LG

Learning Materials Properties from Scarce Labels and Unlabeled Crystals

Learning materials properties from scarce labels and unlabeled crystals is a central challenge for data-driven materials discovery. We present SemiMat, a controlled benchmark for semi-supervised materials property regression, and MatRank, a reliability-weighted objective for continuous pseudo-label uncertainty. SemiMat fixes labeled and unlabeled crystal inputs, graph-backbone interfaces, validation-only checkpoint selection, held-out test reporting, normalized MAE (NMAE), and method-rank summaries across six scarce-label tasks, four graph backbones, and five predefined split runs. MatRank builds pseudo-targets from labeled anchors, weights them by local reliability and weak-prediction agreement, trains weak and strong graph views consistently, and adds ranking signals so that unlabeled crystals shape both values and candidate order. Across the retained 24 backbone-task blocks, one fixed MatRank objective gives the lowest aggregate held-out test NMAE (0.896) and best average method rank (2.208). The component, OOD, and generated-pool diagnostics identify where the gain is reliable and where further screening evaluation remains necessary. Code is available at https://github.com/littlepeachs/SemiMat.

Wentao Li, Yizhe Chen, Jiangjie Qiu +3

1Beijing Key Laboratory of Artificial Intelligence for Advanced Chemical Engineering Materials, State Key Laboratory of Chemical Engineering and Low-Carbon Technology, Department of Chemical Engineering, Tsinghua University

Data-Driven Materials Discovery Materials Crystal Matrix

Aug 7, 2026cs.CV

Vision Meets WiFi: Physics-Grounded Estimation of Volumetric Mechanical Properties

Estimating volumetric mechanical properties, including Young's modulus, Poisson's ratio, and density at each voxel, is intrinsically ambiguous from vision alone, as visually similar objects may have substantially different material compositions and physical behavior. Existing approaches predict these properties independently across voxels, overlooking the piecewise-constant material structure of real objects and producing noisy or inconsistent estimates for voxels that share the same material, while lacking an explicit mechanism to resolve visual ambiguity. We introduce ViWi (Vision Meets WiFi), an object-centric framework for volumetric mechanical-property estimation. ViWi represents each object using a compact set of material slots that aggregate evidence from voxels with a shared material identity and produce coherent slot-level property predictions. To complement visual appearance, ViWi incorporates a compact RF descriptor generated through WiFi-band electromagnetic simulation using permittivity and conductivity. The RF descriptor conditions the material slots with global composition cues that may be unavailable from images, while visual features preserve voxel-level spatial localization. On GVM, ViWi improves over the prior state of the art on four of six per-voxel metrics, while its vision-only variant improves all reported mass-estimation metrics on ABO-500. These results demonstrate that combining object-centric material structure with complementary RF evidence enables more accurate and physically coherent volumetric property estimation beyond what is possible from visual appearance alone.

Ali Bahri, Hongliang Li, Soufiane Lamghari +2

Huawei Noah’s Ark Lab, Canada · Huawei Noah’s Ark Lab, Hong Kong SAR, China

Volume Materials Object-Centric Representations Wifi

Aug 3, 2026cs.LG

A Physics-Informed Hybrid Neural Operator for Transient Magnetization Prediction in Power Magnetics

Magnetic components in high-frequency, high-power-density converters are increasingly driven by non-sinusoidal flux-density waveforms with fast transitions, minor-loop operation, dc bias, and temperature variation. Under these conditions, steady-state core-loss formulas and single-valued material curves cannot fully capture transient magnetization responses. This work proposes the Physics-Informed Hybrid Neural Operator (PI-HNO), a compact material-specific neural model with B-H energy-consistency regularization for core-loss-oriented transient magnetization prediction. Given the measured B(t)-H(t) history, the input B(t) series over the prediction interval and operating-condition information, PI-HNO predicts the H(t) series and the corresponding reconstructed B-H trajectory. The model integrates a local recurrent branch for boundary-state representation and rate-dependent response evolution with a Preisach-inspired global branch that extracts waveform-level hysteresis context. Evaluation on the MagNetX transient database using material-specific models for 14 ferrite materials demonstrates that PI-HNO achieves a compact trade-off between sequence accuracy and B(t)-H(t) energy consistency, with the mean and 95th percentile B(t)-H(t) energy consistency errors of 1.92% and 7.60%, respectively, using only 4777 trainable parameters per model. Ablation studies further demonstrate that the local, global, and energy-aware regularized components provide distinct contributions to transient magnetization prediction.

Yachao Zhu, Qiujie Huang, Sinan Li +3

School of Electrical and Computer Engineering, the University of Sydney, Darlington, NSW, 2008, Australia · National Railway Research and Design Institute of Signal and Communication, Beijing 100070, China

Magnetic Tunnel Junction Parametric Physics-Informed Neural Network Materials Waveforms

Jul 29, 2026cs.CV

ScratchSim: A Procedural Synthetic Data Pipeline for Surface Scratch Detection

While automated defect detection such as the detection of surface scratched is an important aspect in industrial quality control, the scarcity of annotated defect data make this task challenging. This paper presents a procedural rendering pipeline that generates large-scale annotated synthetic training data using BlenderProc, with configurable material appearance, camera modes, and domain randomization, producing automatic COCO-format annotations. To show the potential of our approach, we evaluate four training strategies, namely synthetic-only, real-only, mixed, and fine-tuning from synthetic weights, across two objects with different material properties and three lightweight edge-deployable detectors, YOLOX, YOLO26, and LW-DETR. Our evaluation show that fine-tuning from synthetic weights consistently outperforms real-only training, and that mixed training effectively recovers performance under scarce real-data conditions, with findings validated across both convolutional and transformer-based architectures. The proposed approach enables scalable defect detection without the burden of large real annotated datasets, making it practical for on-device industrial inspection. The pipeline scripts, 3D model, and both synthetic and real annotated scratch datasets for a glossy toy Ferrari car will be made available through the project website upon acceptance.

Paul Julius Kühn, Saptarshi Neil Sinha, Tiago Kleist +3

Fraunhofer IGD, Darmstadt, Germany · Fraunhofer IGD, Darmstadt Germany · Fraunhofer IGD & TU Darmstadt, Darmstadt, Germany +1

Defect Detection Synthetic Training Data Synthetic Data Large-Scale 3D Editing Dataset Materials

Jul 28, 2026cs.LG

A Physics-Informed Neural Operator for Thermal Ranking of Low-Cost Wall Materials in Hot-Dry Climates

Identifying cost-effective indigenous building materials that minimise heat penetration through walls is critical for indoor thermal comfort in low-income rural housing in hot-dry climates, where summer temperatures routinely exceed 45 C. We present a two-stage computational framework for thermal ranking of five low-cost indigenous wall materials: mud brick, clay-straw adobe, lime-stabilised bamboo panel, fired clay brick, and lime-mud composite. First, a validated Crank-Nicolson finite difference method (FDM) solves the one-dimensional transient heat equation with Robin boundary conditions under diurnal solar and outdoor air-temperature forcing, generating 1500 periodic-day solutions across a nine-dimensional parameter space by Latin Hypercube sampling. Second, a Physics-Informed Neural Operator (PINO) with a Fourier Neural Operator (FNO) backbone learns the parameter-to-solution operator mu -> T(x,t), enforcing both data fidelity and PDE consistency. The trained PINO attains a relative L2 field error of 5.14e-4 and a 0.201 K mean absolute error on the peak inner surface temperature, preserving the FDM material ranking exactly; PINO trained on 150 FDM samples matches a data-only FNO trained on twice as many, so the physics loss is most valuable when data are scarce. The periodic-day formulation also yields the ISO 13786 time lag and decrement factor, reproduced to within 0.99 h and 0.010. At nominal hot-dry summer conditions, clay-straw adobe achieves the best cost-performance index among widely available materials. A climate sweep, confirmed by FDM spot checks, reveals a regime boundary: under sub-ambient outdoor conditions the ranking inverts to conductive fired clay brick, delineating heat-exclusion and heat-rejection regimes. The framework supports evidence-based material selection for post-flood reconstruction in hot-dry regions.

Muhammad Akbar Khan, Fahim Raees, Ubaida Fatima

Department of Mathematics, NED University of Engineering and Technology, Karachi 75270, Pakistan

Heat Diffusion Materials Time Discretization Ranking

Jul 27, 2026cs.NE

Fourier Feature Physics-Informed Neural Networks for Elasto-Plastic Analysis of Geomaterials with a Non-Associative Mohr-Coulomb Model

Elasto-plastic boundary value problems in geotechnical engineering are conventionally solved by the Finite Element Method (FEM), which incurs high computational cost from incremental-iterative procedures. Physics-Informed Neural Networks (PINNs) offer a mesh-free alternative but suffer from spectral bias, failing to resolve the sharp gradients arising at elastic-plastic boundaries and within localized plastic zones. This limitation is particularly consequential for the non-associative Mohr-Coulomb model, whose pressure-dependent yield surface and dilatant flow rule generate narrower plastic zones and steeper stress gradients than pressure-independent criteria. This study proposes a Fourier Feature Physics-Informed Neural Network (FF-PINN) for two-dimensional elasto-plastic problems governed by this model. Random Fourier feature mapping is embedded into the input layer to mitigate spectral bias, supported by a multi-objective loss function enforcing equilibrium, constitutive relations, and Karush-Kuhn-Tucker conditions against high-fidelity FEM data, together with a strain-adaptive sampling strategy. Benchmarked across three test cases, FF-PINN achieves superior accuracy across most predicted fields, with error reductions up to approximately 66 percent in displacement and 27 percent in stress components, and reproduces the plastic failure zone geometry with markedly closer fidelity to FEM. Sensitivity analysis confirms robustness across training data size, collocation density, loss weighting, and noise levels up to 2.0 percent. FF-PINN converges in half the training epochs required by the conventional PINN, halving wall-clock training time while achieving greater predictive accuracy. The framework therefore offers a computationally efficient and physics-consistent alternative to FEM for elasto-plastic geotechnical analysis.

Apisit Robjanghvad, Sompote Youwai

AI research group, Department of Civil Engineering, Faculty of Engineering, King Mongkut’s University of Technology Thonburi, Thailand

Finite Element Method Parametric Physics-Informed Neural Network Fourier Neural Network Materials

Jul 26, 2026cs.AI

Cost-Aware Recovery-Pathway Identification and Bayesian Optimization for Autonomous Materials Discovery

Autonomous laboratories automate experimental execution, but a campaign must also decide which recovery pathway merits optimization. We formulate this as a sequential decision problem with a discrete pathway-identification stage and a continuous within-pathway optimization stage under heterogeneous experimental costs. Our implementation, Coactive learning, combines a cost-sensitive Bayesian hypothesis-discrimination policy motivated by EC2 (Golovin et al., 2010) with Gaussian-process Bayesian optimization (Srinivas et al., 2010). Under explicitly stated assumptions, the expected spend of one fixed-budget campaign attempt is bounded by the expected pathway-identification cost plus the capped within-pathway optimization budget. We evaluate the method on synthetic benchmarks constrained by selected results reported for PNNL's CICERO selective-precipitation study (Ritchhart et al., 2026). The method performs comparably to an oracle-pathway Bayesian-optimization reference and to a strong split-plate baseline that discriminates pathways with its first plate, without receiving an oracle label for the correct pathway. It is given a candidate hypothesis space and a diagnostic likelihood model. On an NdFeB-inspired instance, it avoids the simulated penalty of a commit-first baseline that initially selects a plausible but inferior hydroxide pathway. This hypothetical wrong-first-commitment scenario is motivated by the hydroxide-oxalate performance contrast reported by CICERO. We characterize the sensitivity of these conclusions to the assumed cost model. The code and benchmark are open source.

Debajyoti Ray, Niranjan Srinivas

Coactive Science

Multi-Objective Bayesian Optimization Algorithms Bayesian Optimization Cost-Aware Data-Driven Materials Discovery Materials

Jul 25, 2026cs.HC

Explainable AI through the Lens of Material Agency: Enabling Musical Interface Design with Neural Audio Models

Recent work in Human-Computer Interaction (HCI) increasingly treats AI models as design materials that have distinctive computational properties to shape design artifacts. Artists learn to work with the model "at play" to explore their emerging properties. The aim of explainability, in this view, is to make visible a crafting and hacking space to enable sustained creative practices with AI. In this chapter, we propose material explainability as a range of activities and artifacts that transform AI models into accessible and inclusive design materials in the workspace of artists, designers, and makers. We present a case study of building a repository of resources to enable artistic explorations of neural audio models in New Interfaces for Musical Expression (NIME) design. Reflecting on our community-building journey and the making of a collection of musical interface designs with a group of artists, we raise three recommendations on enabling the exploration of AI as materials in artistic practices to inspire future XAI design for artists.

Shuoyang Jasper Zheng, Anna Xambó Sedó, Nick Bryan-Kinns

Centre for Digital Music, Queen Mary University of London, London, United Kingdom · Creative Computing Institute, University of the Arts London, London, United Kingdom

Explainable Artificial Intelligence Artistic Ownership Explainability Neural Audio Materials

Jul 24, 2026cs.CV

SiPhy: Single-Image Physical Property Reasoning

Inferring physical properties such as mass, stiffness, and elasticity from a single image is essential for simulation and embodied AI, yet most existing approaches rely on multi-view reconstruction or physics-based supervision. We introduce SiPhy, a unified framework for single-image physical property reasoning that aligns 3D-aware visual cues, depth with language-based material knowledge. From one RGB image, SiPhy samples pseudo-voxel points, extracts CLIP features, and grounds them to material candidates proposed by a VLM. A part-based contrastive aggregator enforces region consistency, while a heaviness-aware refinement improves thickness and volume estimation for dense objects. Across ABO-500, MVImgNet-100, and PhysXNet-100, SiPhy achieves state-of-the-art single-image performance, surpassing multi-view reconstruction methods by improving mass MnRE by up to 93% (vs. PUGS), reducing density MAE by 35.5% (vs. NeRF2Physics), and lowering Young's modulus error by 23.5%. We further validate SiPhy on real hand-object interaction datasets, demonstrating its potential as a data annotation engine for physical understanding from single-view imagery.

Hoang Le, Joonwoo Kwon, Elkhan Ismayilzada +2

Michigan State University, East Lansing MI 48864, USA · Independent Researcher

Single Images Materials

Jul 19, 2026cs.LG

Grounded verification of chemical and materials reasoning: detection is the bottleneck

Large language models confabulate chemical objects (molecular formulas, space groups, formation energies) in fluent reasoning traces, concentrated on long-tail entities where confidence is least trustworthy. Deterministic, database-grounded verification can catch and repair such errors without the coverage cost of blanket retrieval; the binding constraint, we find, is detection, not repair. Our tiered verifier extracts each checkable claim, checks it against authoritative databases and physics, and feeds the reference into a gated correction loop. Across four models and 528 condition-pinned prompts, gated correction cuts committed-formula error from 22% to 4% at

3.2\times

fewer retrievals than blanket augmentation, beating a conversational oracle. Repair succeeds wherever a flag fires (80--97%); the bottleneck is in-loop detection recall. Grounding improves the final answer only when the verifier's scope reaches the deliverable (83% to 90%), and the lift appears only where extractable long-tail error exists: absent on near-ceiling physical constants, large on isotope half-lives (11% to 0%).

Can Polat, Mustafa Kurban, Erchin Serpedin +1

Department of Electrical and Computer Engineering, Texas A&M University, College Station, TX, USA · Department of Electrical and Computer Engineering, Texas A&M University at Qatar, Doha, Qatar · Department of Prosthetics and Orthotics, Ankara University, Ankara, Turkey +1

Chemistry Confabulation Materials Bottlenecks Extraction

Jul 19, 2026cs.SE

A Large-Scale Measurement of AI Bill of Materials Completeness in Hugging Face Models

Pretrained machine learning (ML) models help developers build ML-intensive software systems without training models from scratch. However, model repositories often provide incomplete machine-readable documentation about model provenance, licenses, datasets, limitations, and external references, creating transparency and governance gaps across the AI supply chain. Artificial Intelligence Bills of Materials (AIBOMs) address these gaps by documenting AI artifacts, including models, metadata, licenses, datasets, model-card information, and external references. Taking public Hugging Face (HF) model repositories as a case study, this paper empirically investigates AIBOM completeness, defined as the extent to which repositories provide AIBOM-relevant information for machine-readable AI supply-chain documentation. We examine approximately 97.5K AIBOM artifacts to assess the extent to which generated AIBOMs: (i) contain required structural and metadata fields, (ii) represent model identity, license, and external-reference information, (iii) capture model-card documentation such as datasets, limitations, safety-risk assessment, and environmental information, and (iv) vary in documentation coverage across repository and artifact characteristics such as task, license availability, dataset declaration, model family, and paper reference. Results indicate that generated AIBOMs provide complete coverage of required AIBOM structure but limited AI-specific documentation completeness. Required fields are fully represented, but model-card, metadata, responsible-use, environmental, limitation, and meaningful-description fields remain weakly represented or missing across generated artifacts. Our findings motivate improved model-card practices, repository-level traceability, and automated AIBOM validation to advance the generation and adoption of more complete AIBOMs.

Md Erfan, Ahmed Ryan, Md Rayhanur Rahman

Department of Computer Science, The University of Alabama, Tuscaloosa, USA

Artificial Intelligence Models Large Language Model Reliability Limited Data Supply Chain Optimization Materials

Jul 19, 2026cs.MA

Auto Research for Materials: Auditable AI-Scientist Workflows with Held-Out Transfer

Auto Research uses language-model agents to propose, implement, and evaluate machine-learning changes in a closed loop, but is usually judged by its terminal pipeline. A terminal score cannot reveal which technical decision produced a gain or distinguish a reusable discovery from a change adapted to development feedback. We introduce intervention-centered Auto Research, which validates research decisions rather than only final artifacts and makes their reliability measurable. Feature, Model, Representation, and Data axes are searched independently with inner five-fold feedback. Each axis winner is frozen before an outer-holdout matrix compares all alternatives on evidence the loop never sees. Across 701 agent-executed attempts spanning ten Matbench endpoints, outer evidence confirms the selected intervention on nine of ten endpoints and preserves 89.3% of non-tied intervention orderings. It also rejects an aggregate Representation gain that inner feedback endorsed. The resulting matrix reveals an information-dependent hierarchy. Composition-only tasks support several routes to improvement, whereas structure-informed tasks favor local geometry features and complementary tree ensembles. A subsequent compatibility test combines already frozen Feature and Model code without further search or tuning and raises mean outer-holdout improvement from 19.0% to 26.3%. By validating decisions rather than only artifacts, this design turns adaptive search into reusable evidence wherever agents propose executable alternatives against a fixed evaluator.

Jingjie Ning, Xiaochuan Li, Shanshan Zhong +2

School of Computer Science, Carnegie Mellon University · 2DP Technology

Research Automation Auto Research Reusable Knowledge Feedback Materials

Jul 9, 2026cs.LG

MatBind: A Shared Embedding Space for Multimodal Materials Characterization

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

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

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

Materials Science Powder X-Ray Diffraction Materials Crystal Structure Contrastive Learning Matrix

Jul 9, 2026physics.optics

Joint Discrete-Continuous Flow Matching for Open-Vocabulary Inverse Design of Multilayer Optical Coatings

Amortized neural inverse design typically remains closed-world: component choices are fixed vocabulary tokens, coordinate grids are frozen at training time, and continuous variables are discretized into sequence tokens. Multilayer optical coatings are an industrially important instance, coupling material sequence, layer thickness and wavelength-dependent response. We present IrisFlow, a query-based, open-vocabulary flow-matching framework instantiated in coatings: the target reflectance/transmittance spectrum, wavelength grid, candidate-material optical constants and layer count are supplied at query time. Candidate materials enter as wavelength-aware optical tokens rather than learned identities; material sequences are sampled by discrete flow matching over the query's candidate bank, thicknesses by continuous flow matching without discretization. A single 136M-parameter model designs 2-100-layer stacks. Across a 224-task benchmark it reconstructs in-distribution targets faithfully and retains same-order accuracy on a 15-material held-out bank without retraining; it reconstructs bands up to 1100 nm beyond its training envelope, designs against analytic application specifications and outperforms an autoregressive baseline on that baseline's material library. With optical constants calibrated to our deposition process, IrisFlow designs four color-displaying coolers, fabricated by ion-assisted evaporation: the three chromatic devices reach a CIEDE2000 color error of 3.1-5.2 while retaining 93-95% solar near-infrared reflectance, demonstrating open-vocabulary design carried through to fabricated coatings.

Zhiyi Li, Yuheng Jin, Yidan Huang +3

School of Electronic Science and Engineering (National Model Microelectronics College), Xiamen University, Fujian, 361005, China. · 2Fujian Key Laboratory of Ultrafast Laser Technology and Applications, Xiamen University, Xiamen, 361005, China.

Generative Inverse Design Conditional Flow Matching Reflectance Materials

Jul 4, 2026eess.SP

Data-Driven Forward and Inverse Modeling of V-Beam Thermal Sensors

This paper presents a machine learning framework for data-driven inverse design of V-beam thermal sensors. The goal is to determine the optimal sensor geometry: beam inclination angle, beam length and beam width that achieves a target displacement under a given temperature. The design should also provide the geometry with minimum structure volume and minimum mechanical stress the sensor must support. This problem is ill-posed as for a given displacement there are multiple possible geometric configurations, causing direct regression methods to fail. We document a series of five exploratory trials that progressively revealed the nature of the problem culminating in a two-phase solution: a neural network forward model trained to map geometry and material constants to sensor responses, a gradient-descent inverse optimization over the frozen forward model, minimizing stress and volume simultaneously. The proposed pipeline utilizes a 3000-sample dataset and achieves a MAPE of 4.76% for predicting the displacement, more than 70% of predictions having MAPE of under 5%.

Tudor Bartha, Radu Chiorean, Adrian Groza

Faculty of Mechanical Engineering Technical University of Cluj-Napoca

Generative Inverse Design Optimal Sensor Placement Inverse Problem Data-Driven Materials

Jun 30, 2026cond-mat.mtrl-sci

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

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

Chenyao Ma, Di Zhang, Weibo Gong +9

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

Data-Driven Materials Discovery Materials Science Materials

Jun 30, 2026cs.CV

Diffusion-Based Material Regularization for Physics-Based Inverse Rendering

Reconstructing physics-based 3D assets -- geometry, materials, and illumination -- from multi-view images is a core problem in computer graphics and vision, and a prerequisite for realistic relighting and editing. Physics-based inverse rendering offers an accurate image-formation model, but is severely underconstrained: without strong priors, illumination is baked into materials, and reconstructions generalize poorly to novel views and lighting. Data-driven diffusion models, in contrast, predict visually plausible materials, yet their predictions rarely satisfy the rendering equation and are not directly usable for physics-based rendering. We bridge these two paradigms rather than replacing either. Our key idea is to treat the predictions of a state-of-the-art diffusion model not as target material values but as a similarity kernel for optimization: we introduce a regularization loss that penalizes deviations in the optimized material over surface regions where the diffusion predictions are near-constant, while leaving the optimization free to match the input images. Built on this regularizer, our end-to-end pipeline jointly reconstructs geometry, materials, and illumination, yielding high-quality assets that drop into standard rendering pipelines and relight faithfully. On the Synthetic4Relight, Stanford-ORB, and DTC-Synthetic datasets, our method significantly outperforms state-of-the-art baselines in both reconstruction accuracy and relighting quality.

Jingwang Ling, Lifan Wu, Feng Xu +1

University of Illinois Urbana-Champaign · NVIDIA · BNRist and School of Software, Tsinghua University

Inverse Rendering Diffusion Priors Diffusion Models Materials

Jun 22, 2026cs.LG

Substitution-Based Analysis of Structural Novelty for Generative Models of Materials

There has been rapid progress in generative artificial intelligence (AI) models for inorganic crystal design, which can efficiently generate large numbers of candidate compounds after being trained on databases of known crystals. However, it remains unclear whether they genuinely expand the accessible materials search space beyond conventional strategies such as elemental substitution within known structure types. We address this question by developing a workflow to assess whether AI-generated crystals are duplicates of training structures, reproducible by elemental substitution, or unmatched by either criterion. Applying this workflow to representative generative models reveals that 81-92% of chemically valid and metastable generated crystals are either training duplicates or substitution-derived structures. This tendency is particularly strong in high-symmetry crystal systems, even though many possible structural prototypes remain unexplored. Further analysis of the underlying structural fingerprints shows that low-symmetry structures beyond duplication or substitution can be interpreted as interpolation in training-data-rich regions, while high-symmetry duplicates appear to result from memorisation in training-sparse regions. Our findings highlight a limitation in the current generation of models that exhibit a bias towards known structural prototypes in the high symmetry regions, but enable wider exploration of the low-symmetry structural space.

Masahiro Negishi, Aron Walsh

Department of Materials, Imperial College London, Exhibition Road, South Kensington, SW7 2AZ, London, United Kingdom.

Crystal Structure Crystal Molecular Generation Materials Generative Models Substitute+1

Jun 20, 2026cs.AI

AgentRiskBOM: A Risk-Scoping Security Bill of Materials for Agentic AI Systems

Agentic AI systems retrieve private context, invoke tools, write files, call external services, coordinate with other agents, and may act without human approval. Existing bill of materials artifacts improve transparency for dependencies, model metadata, and training provenance, but leave an agentic transparency gap: capability opacity, the absence of a structured account of what a deployed agent can access, remember, change, delegate, and prove afterward. This paper introduces AgentRiskBOM, a security BOM for risk-scoping tool-using AI agents. It is an additive layer over SBOM, AIBOM, and MLBOM artifacts, referencing them where authoritative while adding fields for runtime authority: autonomy, tool permissions, memory, credential scope, approval gates, audit signals, inter-agent communication, and external action capability. We implement AgentRiskBOM as a JSON-schema artifact with a reproducible corpus, risk scenarios, scorer, diff detector, control mapper, and reports. We evaluate AgentRiskBOM on 13 open-source agents spanning coding, RAG, and multi-agent archetypes, plus 52 risk scenarios across 14 categories. The schema validates all 13 corpus artifacts. Coverage analysis gives AgentRiskBOM a native-equivalent score of 14 across 16 capability dimensions, vs. 1 for SBOM, 1.5 for AIBOM and 2 for MLBOM. Across modeled risk categories, AgentRiskBOM exposes 100% risk-category visibility vs. 10.5% for SBOM-like and 20.9% for AIBOM-like views. To test agentic authority drift, we inject 33 structured deployment mutations; the diff detector identifies the correct change type for all mutations. A secondary penalty-based scorer yields a Spearman correlation of 0.73 with the primary scorer, supporting rank-level consistency while showing that thresholds require human calibration. The results show that agentic AI security needs a machine-readable authority-and-risk artifact before incidents occur.

Srimonti Dutta, Akshata Kishore Moharir

WAI USA Research Labs · WAI USA · Austin, USA +1

Artificial Intelligence Risk Materials

Jun 20, 2026cs.LG

Mat-Pref: Verifiable-Reward Training Improves Compositional Reasoning in Inorganic Materials

Reinforcement learning from verifiable rewards (RLVR) has driven rapid progress in mathematical and code reasoning, but when extended to science, existing benchmarks do not decompose what generalizes: do gains reflect structural transfer, property transfer, or memorization? We introduce Mat-Pref, a benchmark of 10,837 ionic-substitution questions across 11 inorganic structure families, grounded in density functional theory calculations from the Materials Project, with three evaluation splits that isolate in-distribution performance, generalization to entirely held-out structure families, and cross-property transfer: applying band-gap reasoning to hosts seen during training only through formation-energy supervision. Four zero-shot frontier models (70-671B parameters) remain in the 33-54% range on every split, confirming that scale alone does not resolve the compositional chemical reasoning this task demands. A two-stage pipeline of supervised fine-tuning followed by Group Relative Policy Optimization (GRPO) lifts Qwen3-8B to 65.2% in-distribution and 71.6% on held-out families, exceeding zero-shot Qwen3-235B by over 20 percentage points on both structural-generalization splits. Self-consistency sampling shows that the SFT policy can already produce correct answers but cannot reliably surface them as the modal response; GRPO reshapes the distribution so that correct answers become modal rather than merely reachable, and this sharper commitment is visible mechanistically: logit lens analysis reveals a

{\sim}

20pp advantage in answer crystallization at the critical decision layer. We formalize this observation as a distractor-permutation consistency metric under which GRPO narrows the gap between lenient scoring (at least one permutation correct) and strict scoring (all permutations correct) from 24.0 to 14.3 percentage points.

Sarrah R. Mikhail Leung, Taehan Kim, Jeongbin Park

University of California, Berkeley · 2Machine Learning at Berkeley · University of Michigan

Reinforcement Learning With Verifiable Reward Chemical Structures Verifiable Rewards Materials

Jun 19, 2026cs.LG

Atomistic Language Models Understand and Generate Materials

Atomistic structure and natural language have long been modeled separately, with language models either calling atomistic models as tools or being fine-tuned on lossy textual encodings that discard atomistic information. We introduce Atomistic Language Models (ALMs) to pursue native multimodality, in which a single language backbone understands atomistic structures, generates materials from natural language, and optimizes crystal structures as instructed by text. By unifying a pretrained atomistic encoder, large language model, and denoising diffusion model through purely continuous projectors and staged training, ALMs achieve state-of-the-art results on crystal structure prediction and de novo generation. ALMs are enabled by a continuous bridge that maps language model embeddings directly into the steering space of atomistic diffusion, and are assisted by Text-to-Crystal Feynman-Kac (T2C-FK), a particle-based sampler that scores partial denoising trajectories to enforce stoichiometric targets at inference time. To evaluate the ability of ALMs to optimize and generate materials from natural-language prompts and 3D atom-coordinate inputs, we introduce ALM Bench, the first benchmark for text-conditioned crystal generation and optimization. Code, training data, and model weights will be released soon.

Sathya Edamadaka, Krithik Ramesh, Ju Li +1

Massachusetts Institute of Technology · Lyra Labs · Lila Sciences

Molecular Dynamics Language Modeling Materials Unified Path-Integral Update

Jun 19, 2026cond-mat.mtrl-sci

Computational references are not experiments: pre-registered validation of machine-learned sodium-cathode voltages

Machine-learning screens for battery materials are trained and judged almost entirely against computed reference voltages, and those references carry their own systematic errors. We report a case in which this matters quantitatively: our own screening stack (a graph-network voltage screen, a prior-art triage layer, and a local PBE+U bench) fails pre-registered validation against experiment-anchored literature values. Verdict thresholds, failure modes, and the primary metric were committed before analysis. On an operator-audited set of known Na-ion cathodes (n = 6 after one documented exclusion; verdict unchanged at n = 7), the raw held-out mean absolute error was 0.67 V, the pre-registered conservative metric, the upper 95% confidence bound of the cross-validated bias-corrected error, was 1.09 V, and the residual was strongly voltage-dependent (r = -0.94), so no additive calibration is valid. On the two compounds where prediction, database reference, and experiment could all be compared, the Materials Project PBE+U reference sat about 0.54 V below measurement: the reference, not the model, dominated the error. A prior-art screen found at least 70% of the targeted Na substitution space already published. We retire the screen, bound what "verified" means for our DFT ledger, and pre-register a calibration audit of it against four benchmark Li couples.

Krishna Teja Vepa

Independent Researcher†

Lithium-Ion Batteries Voltage Screening Validation Materials Cross Validation

Jun 17, 2026cs.LG

Robust and Interpretable Adaptation of Equivariant Materials Foundation Models via Sparsity-promoting Fine-tuning

Pre-trained materials foundation models, or machine learning interatomic potentials, leverage general physicochemical knowledge to effectively approximate potential energy surfaces. However, they often require domain-specific calibration due to physicochemical diversity as well as mismatches between practical computational settings and those used in constructing the pre-training data. To address this, we propose a sparsity-promoting fine-tuning method that selectively updates model parameters by exploiting the structural properties of E(3)-equivariant materials foundation models. On energy and force prediction tasks across molecular and crystalline benchmarks, our method matches or surpasses full fine-tuning and equivariant low-rank adaptation while updating only

\sim

3~% of parameters, and in some cases as little as

\sim

0.5~%. Beyond energy and force calibration, we further demonstrate task generalizability by applying our method to magnetic moment prediction and magnetism-aware total energy modeling. Finally, analysis of sparsity patterns reveals physically interpretable signatures, such as enhanced

d

-orbital contributions in transition metal systems. Overall, our results establish sparsity-promoting fine-tuning as a flexible and interpretable method for domain specialization of equivariant materials foundation models.

Youngwoo Cho, Seunghoon Yi, Wooil Yang +6

KAIST · Seoul National Univ. · KIAS +2

Interatomic Potentials Materials Model Fine-Tuning Magnetic Tunnel Junction

Jun 16, 2026cs.RO

Damage Adaptation in Seconds for Architected Materials

Adaptation to damages and in-situ physical repairs is essential for long-term robot autonomy, yet challenging outside of narrowly defined and well-anticipated bounds. In this work we proprioceptively adapt to catastrophic damage in soft-actuated systems in under one minute. Architected materials are well equipped for adaptation: actuator failure occurs gradually rather than acutely, and damage can be described in a low-dimensional, discrete coordinate space. Surprisingly, latent damage representations plus a simple yet robust ensemble method is sufficient for adapting to unseen damage in real-time. Moreover, we identify conditions under which exponential sample complexity collapses to linear sample complexity for learned representations of architected materials, a concrete advantage over rigid components or continuum soft mechanisms. We demonstrate LEAP, our method for adaptive proprioception, via a tracing task for a 6DoF soft wrist based on Handed Shearing Auxetic (HSA) actuators. Our algorithm is able to adapt to cuts, burns, and actuator repairs, enabling simulation-free real-time adaptation that is critical for realizing the promise of soft robots outside the lab. Videos and more information are available at https://murpheylab.github.io/leap.

James Avtges, Jake Ketchum, Helena Young +3

Northwestern University, Evanston, IL, USA

Soft Robotics Actuator Proprioception Materials Repair Future Latent Representations

Jun 15, 2026cs.CV

Latent Space Reinforcement Learning for Inverse Material Estimation in Food Fracture Simulation

Realistic visual simulation of food manipulation requires accurate material parameters, yet these are difficult to measure directly and vary across the heterogeneous regions of a single food item. We address the inverse problem of estimating material parameters from a target description of fracture behavior in a non-differentiable continuum damage mechanics simulator. Using orange peeling as a test case, we train a neural surrogate on 2,000 forward simulations and compare Covariance Matrix Adaptation Evolution Strategy (CMA-ES, a gradient-free evolutionary optimizer) with Proximal Policy Optimization (PPO, a reinforcement learning algorithm) across the original 9-dimensional parameter space and two learned 4-dimensional latent representations. Since different oranges have different material properties, a practical inverse system must handle arbitrary targets without retraining. We train a goal-conditioned PPO policy that learns a general inverse mapping: given any target description of peeling behavior, the policy produces a material parameter estimate in a single forward pass (8 surrogate evaluations, approximately 10ms). Operating in a normalizing flow latent space with a shared surrogate evaluator, the goal-conditioned policy achieves 0.642 actual recovery when validated through the simulator, outperforming the original parameter space by 23%. A warm-start extension that initializes CMA-ES refinement from the policy's output further improves recovery to 0.828 with 540 evaluations. These findings provide a practical framework for inverse food physics and lay groundwork for vision-driven material identification from video observations of food manipulation.

Adrian Ramlal, Yuhao Chen, John S. Zelek

University of Waterloo

Inverse Problem Materials Inverse Design

Jun 15, 2026cs.AI

MR-GVNO: A Geometry-Aware Variational Physics-Informed Neural Operator for Mindlin-Reissner Plates on Irregular Domains

Plate and shell structures are widely used in engineering, making rapid response prediction under varying geometries, materials, and loads highly desirable. However, conventional finite element methods require repeated modeling and solution, resulting in high computational costs. This study proposes a geometry-aware variational neural operator for Mindlin-Reissner plate problems, termed MR-GVNO. The method uses boundary point clouds to represent irregular geometries and employs separate encoders for spatially varying material fields, pressure loads, and scalar physical parameters. A cross-attention mechanism integrates these inputs with query point information to predict transverse deflections and rotations at arbitrary locations. MR-GVNO is trained without labeled solution data using a variational physics-informed loss derived from the discretized total potential energy. It directly processes irregular point clouds and allows different physical fields to be discretized independently, avoiding interpolation onto a common grid. Numerical experiments on single-hole, double-hole, and L-shaped plates demonstrate accurate response prediction under homogeneous and heterogeneous materials and uniform and random loads. The model also achieves millisecond-level full-field inference and favorable cross-geometry generalization.

Siqi Wang, Daobo Sun, Yizheng Wang +4

Institute of Computational Mechanics × AI & College of Intelligent Robotics and Advanced Manufacturing, Fudan University, Shanghai 200433, China · School of Aerospace Engineering, Xiamen University, Xiamen 361102, China · Department of Engineering Mechanics, Tsinghua University, Beijing, 100084, China +2

Finite Element Method Geometry-Aware Neural Operators Materials

Jun 15, 2026cs.CL

Sycophancy as Material Failure under Pushback Loading: A Multi-Axis Characterization Across Three Loading Cases and up to Seventeen Material Charges

Sycophancy in LLMs is documented across 70+ papers, but expert agreement on construct boundaries remains low (ICC=.184; Ye et al., 2026). The construct fragments because behavioral classification depends on which surface form is privileged. We adopt a materials-science framing: conversation as test specimen under load, LLM-model as material charge, pushback as progressive load, stance-flip as material failure. We characterize this failure across three loading cases (debate n=1000; false-presuppositions n=3400; ethical-setting n=3400; 10-17 material charges per case; 7800 specimens total) using 14 turn-level axis-measurements spanning velocity, damage accumulation, frame-drift, brittleness, and direction stability, plus three speaker-resolved axes from an independent pipeline. The measurements are Hooke-coupled (

σ= E \cdot \varepsilon

analog) and reproduce across loading cases with effects up to

|r_{rb}| = 0.35

on debate; the sign structure adds a second pattern: the ethical-setting case inverts the velocity and accumulation blocks. Variance composition partitions into two profiles: debate is charge-dominated (brittle-fracture-like: the material grade decides), false-presuppositions and ethical-setting are topic-dominated (creep-like: the load decides); the ratios (2.03 vs 0.13/0.17) are estimator-dependent, for debate even in direction. Cross-judge reliability (GPT-4o vs Haiku 4.5) shows debate scoring is judge-robust (Cohen's

κ= 0.88

) while false-presupposition scoring is judge-sensitive (

κ= 0.36

) -- a caveat single-judge benchmarks must report. This is the methodological move Ye et al.'s diagnosis calls for: a multi-axis characterization that does not depend on which surface form of the construct one privileges.

Ferdinand M. Schessl

Sycophancy Debate Fragility Materials Sign

Jun 15, 2026cs.CV

HAFMat: Hybrid Priors Guided Adaptive Fusion for Single-Image Human Material Estimation

Physically based rendering (PBR) material estimation is a fundamental appearance decomposition task with broad applications in virtual content creation, relighting, and digital human rendering. However, estimating PBR materials from a single human image remains highly ill-posed, since illumination, geometry, and reflectance are heavily entangled in the observed appearance. To mitigate this ambiguity, we propose HAFMat, a hybrid-prior-guided framework for single-image human material estimation. Our method introduces guidance maps that encode complementary cues, including appearance, body geometry, structure, and prior material predictions from pre-trained models. A key observation is that these guidance cues are heterogeneous: some cues mainly provide texture-level constraints, while others convey higher-level semantic information. To exploit this property, we design a Multi-layer Adaptive Feature Fusion Mechanism, which adaptively fuses guidance features with decoder features at different stages. This design enables texture-dominant and semantic-dominant cues to guide material decoding at appropriate levels, leading to more accurate and physically plausible material estimation. Extensive experiments on both synthetic and real data demonstrate that our method achieves state-of-the-art performance in material estimation and downstream relighting.

Yu Jiang, Jiahao Xia, Jiongming Qin +2

School of Computer Science, Wuhan University, Wuhan 430072, Hubei, China. · Faculty of Engineering and IT, University of Technology Sydney, Australia.

Jun 15, 2026cond-mat.mtrl-sci

InvDesMobility: a reliability-gated first-principles feedback framework for closed-loop materials discovery

Inverse materials design starts from target functionality and searches for structures that can realize it. Its value in closed-loop discovery depends not only on prediction performance, but also on whether expensive first-principles results are independently validated, provenance-recorded, and admitted as feedback only when evidence is sufficient. This is especially important for composite properties such as carrier mobility, where a final scalar value hides intermediate quantities, fit quality, convergence history, and workflow assumptions. Here we present InvDesMobility, a reliability-gated first-principles feedback framework that integrates multi-agent automated DFT, evidence stratification, generative structure proposal, acquisition ranking, and auditable release. Using 516 2DMatPedia-derived candidates, the workflow produced 280 QC-passed materials and 573 retained carrier-direction seed channels after channel-level reliability gating. These records were split into two feedback objects: relaxed structures updated the generative model, while retained mobility channels trained the acquisition model and set validation priority. Over multiple iterations, InvDesMobility screened 2.4 x 10^6 structures, submitted 102 candidates for DFT validation, and retained 86 reliability-gated generated channels across 41 formulas. Overall, the main contribution is not a fixed list of high-mobility materials, but a transferable feedback contract that makes closed-loop inverse design both useful and auditable when learning from expensive calculated properties. All source data, retained feedback records, and workflows are available at https://github.com/DreamLufei/invDesMobility, with an accompanying evidence website at https://dreamlufei.github.io/invDesMobility/.

Wen-Kao Li, Ze-Feng Gao, Peng-Jie Guo +2

School of Physics and Key Laboratory of Quantum State Construction (Ministry of Education), Renmin University of China, Beijing 100872, China

Data-Driven Materials Discovery Generative Inverse Design Materials First-Principles Calculation Molecular Design Closed Loop+3

Jun 11, 2026cs.LG

A green solvent screening tool for emerging materials via uncertainty aware, transformer enhanced transfer learning

Accurate prediction of solubility remains a central challenge across materials science and sustainable chemistry. In particular due to emerging technologies like organic and hybrid photovoltaics, batteries, and catalysis, solvent usage is expected to increase significantly within the coming years. Therefore, substituting solvents with greener alternatives is vital. This is where machine learning can have substantial impact. However, the limited data on critical parameters of solubility significantly constraints machine learning efficacy. In this work, we transfer a pre-trained foundational model on QM9 targets to our application with minimal data requirements. Additionally, the pipeline integrates uncertainty quantification, allowing the user to gauge the confidence of the predictions. As baseline, we succeed in predicting the Hansen solubility parameters and Dielectric Constant for which extensive databases exist. Importantly, we achieve high model performance on additional targets, such as Gutmann Donor and Acceptor numbers, where the available data is extremely limited. Overall, we augment data on solubility descriptors by orders of magnitude with high quality predictions. For effective dissemination, we deploy easy-to-use, easily integrateable with high throughput labs, customizable tool for ranking and screening possible solvent substitutes. Finally, we rediscovered known green solvent alternatives and proposed new candidates proving its relevance for finding eco-friendly solvents.

Ioannis Kouroudis, Simon Ternes, Zhaosu Gu +5

Chair of Simulation of Nanosystems for Energy Conversion, Department of Electrical Engineering, TUM School of Computation, Information and Technology, Atomistic Modeling Center (AMC) · Munich Data Science Institute (MDSI), Technical University of Munich, Hans-Piloty-Straße 1, 85748 Garching, Germany · Institute of Structure of Matter – National Research Council Rome (ISM-CNR), via del Fosso del Cavaliere 100, Rome, 00133, RM,Italy +2

Transferable Implicit Solvent Machine Learning Potential Data-Driven Materials Discovery Materials Transfer Learning Photovoltaic Transformer Architectures+1

Jun 6, 2026cs.LG

GPT-Micro: A large language paradigm for accelerated, inexpensive, and thermodynamics-consistent discovery of constitutive models in manufacturing

Constitutive modeling of the relationship between process-imposed material states and fundamental material properties is critical to control of material microstructure in manufacturing processes. The limited accuracy resulting from the typical reliance on fallible human expertise and intuition for postulation and revision of the models functional form results in incremental and time consuming model discovery. Conventional Machine Learning (ML) incurs significant cost and time of data generation. Model discovery using Large Language Models (LLMs) suffers from the above issues and/or ignores the inviolability of fundamental thermodynamics laws. This work creates a novel GPT-Micro paradigm for autonomous, data sparse, and thermodynamics-compliant discovery of de-novo constitutive models. This framework seamlessly integrates semantic knowledge extraction from literature, enforcement of thermodynamics-based conservation laws, and sparse datasets, with LLM-driven generation and refinement of model hypotheses. Validation is performed for a long-intractable constitutive modeling problem in a printed electronics process testbed. This reveals significant and simultaneous advantages over the state-of-the-art including: (a) More than 70 percent reduction in data burden relative to ML-based modeling without loss in accuracy; (b) 400X reduction in discovery time after data generation, from months to hours, relative to human-driven modeling; (c) Discovery of models with novel functional forms without subjective human choice of a starting hypothesis; (d) Enhanced physics-rooted trustworthiness, human interpretability, and mechanistic insight via synthesis of compact, conservation-compliant, and physically complete analytical models. The potential of GPT-Micro to realize rapid, low-cost, physically trustworthy, and interpretable microstructure modeling across the manufacturing landscape is discussed.

Soumik Dutta, Kiarash Naghavi Khanghah, Sania Shree +4

Department of Mechanical and Aerospace Engineering, Rutgers University, USA · Department of Mechanical, Aerospace & Manufacturing Engineering, University of Connecticut, USA · Edison Welding Institute, USA +2

Data-Driven Materials Discovery Materials Porous Media Model Discovery Manufacturing Thermodynamics+1

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 Pipeline Materials Open-Set Recognition Similarity and Metrics

Jun 2, 2026cs.CV

MAOAM: Unified Object and Material Selection with Vision-Language Models

Selection is a core operation in interactive image editing. To be practical, a user should be able to specify and disambiguate the desired selection region through either text or click-based interactions, and the system should support selecting not only objects but also other criteria, such as materials. Material-based selection is valuable for tasks like re-texturing surfaces or editing instances of a specific material. However, existing vision-language-model (VLM) based selection methods are object-centric and typically support a single interaction modality, limiting their applicability. In this work, we thus present Mask Any Object And Material (MAOAM), a unified selection framework that enables precise object and material-level selection across both text- and click-based interactions. MAOAM leverages a VLM with a segmentation head to produce pixel-accurate masks from user prompts: the VLM interprets the user's selection intent (object or material-level) and encodes visual entities, attributes, and spatial relations, while the segmentation head decodes the output token into a mask. A key challenge is the lack of material selection datasets with text annotations. We propose a scalable data generation pipeline: we collect real and synthetic images with material masks, and leverage VLMs to generate material descriptions with rich visual-semantics. We train MAOAM with a multi-task objective over click and text-based selection, along with an auxiliary VQA task derived from the material descriptions to facilitate deeper material understanding. Despite being trained with uni-modal prompts, our model exhibits an emergent improvement in selection when combining text and clicks at inference, enabling flexible image editing workflows. Experiments demonstrate accurate and coherent selections across diverse objects, materials, and interaction scenarios, highlighting robustness in practice.

Jaden Park, Valentin Deschaintre, Jason Kuen +5

University of Wisconsin-Madison, USA · Adobe Research, United Kingdom · Adobe Research, USA

Materials Objects Image Editing

Jun 1, 2026cond-mat.mtrl-sci

Towards Automated Discovery: A Review of Generative Models, Multimodal Learning and Closed-Loop Workflows in Inverse Materials Design

Inverse materials design is shifting materials discovery from forward prediction to targeted proposal of candidates that satisfy objectives under physical constraints. Here, we review recent advances in generative crystal structure modeling, multimodal learning, and closed-loop design pipelines for crystalline solids. We survey how modern generators learn chemical-structural priors from large databases to enable controllable sampling of periodic structures, and compare leading model classes including variational autoencoders, normalizing flows, autoregressive formulations, and diffusion models. Particular attention is given to how feasibility constraints and physical priors are enforced across the workflow, through representation choices, training objectives, sampling-time guidance, and post-generation screening and relaxation. We also discuss how multimodal learning fuses diverse materials modalities, including crystal structures, thermodynamic, electronic information, microscopy, spectroscopy, processing context, and scientific text, to construct a more universal, transferable representation of chemical space. In addition, diverse inverse-design strategies are examined, particularly those that integrate conditional generation with latent optimization, Bayesian optimization, reinforcement learning, and active learning. Finally, we highlight recurring failure modes, such as surrogate exploitation, diversity collapse, distribution shift, and the stability-synthesizability gap, and outline discovery-grade evaluation practices based on staged reporting of validity, novelty, uniqueness, stability, and cost.

Anand Babu, Rogério Almeida Gouvêa, Gian-Marco Rignanese

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

Generative Inverse Design Data-Driven Materials Discovery Crystal Structure Materials Generative Models Multimodal Learning+3

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

Materials Science Materials Multimodal Reasoning Benchmarks Scientific Discovery

May 28, 2026cs.RO

Learning to Feel Materials from Multisensory Tactile Data via Interpretable Models

Human tactile perception of materials relies on complex multisensory touch cues, yet the relationship between low-level tactile signals and perceptual representations remains poorly understood. This knowledge gap hinders the integration of touch in digital environments and the development of robots capable of human-like tactile perception. Here, we present an interpretable computational framework for modeling human material perception and recognition using multisensory touch data. Our framework comprises three interconnected models: Model 1 maps finger-surface interaction features to psychophysical sensory attributes, Model 2 classifies materials based on these perceptual representations, and Model 3 directly classifies materials from tactile features. The results showed that combining information from pressing, static contact, and sliding interactions improves prediction accuracy, and that thermal cues are particularly informative for both perceptual modeling and material classification. These findings highlight the importance of thermal and compliance cues, which remain underrepresented in current robotic fingers and haptic displays. Incorporating such cues may enhance artificial systems' ability to approximate human material perception and guide the design of more perceptually grounded haptic interfaces.

Li Zou, Yasemin Vardar

Delft University of Technology (TU Delft), Department of Cognitive Robotics, Delft, 2628 CD, The Netherlands

Tactile Robotic Hands Materials

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

Data-Driven Materials Discovery Materials Preference Alignment Learning

May 27, 2026cs.LG

LEIA: Learned Environment for Interactive Architected Materials

World models have enabled interactive exploration of game environments and robotic manipulation, but physical engineering remains beyond their reach: real materials exhibit nonlinear constitutive laws, carry history-dependent internal state, undergo inertial dynamics, and may possess hierarchical structures spanning multiple length scales. We present LEIA (Learned Environment for Interactive Architected materials), a world model that lets engineers apply boundary conditions step by step and observe the resulting deformation and stress fields in real time. LEIA handles large three-dimensional unstructured meshes and generates autoregressive responses to user-specified loading. We introduce MicroPlate, a benchmark of architected plates spanning two regimes of microstructure modeling: architected lattices that resolve microstructure explicitly through three-dimensional geometry, and a homogeneous plate where microstructural change is modeled implicitly through internal degrees of freedom. MicroPlate is used to assess LEIA alongside four baseline methods across both regimes. Finally, we demonstrate that LEIA enables efficient candidate generation and ranking for fast surrogate-guided search for de novo designs of architected materials, with stress-accurate candidate ranking validated by finite element ground truth.

Haiqian Yang, Yuan Cao, Markus J. Buehler

Unreasonable Labs · Mountain View, CA 94043, USA

Materials Porous Media Mechanical Systems Engineering Environment

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

Data-Driven Materials Discovery Generative Inverse Design Materials Mle-Bench Lite Evaluation Benchmarks

May 22, 2026physics.comp-ph

Finite Element-Based Material Learning via Automatic Differentiation: Learning constitutive neural network models from full-field 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. Existing approaches must balance generality, robustness, and computational efficiency: Conventional finite element model updating is broadly applicable but computationally demanding; weak-form methods offer efficiency but are sensitive to noise and data scarcity; neural operator models are highly expressive but require extensive training datasets. This work presents FE-MAD (Finite Element-Based Material learning via Automatic Differentiation), 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. 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. FE-MAD 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, FE-MAD 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

Finite Element Method Parametric Physics-Informed Neural Network Deformation Neural Network Materials

May 20, 2026physics.app-ph

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

Data-Driven Materials Discovery Biomedical Biomedical Text Materials Ai-Native Governance

May 18, 2026cond-mat.mtrl-sci

Atomistic Modeling of Chemical Disorder in Materials: Bridging Classical Methods and AI-Assisted Approaches

Chemical disorder, originating from the mixed occupation of crystallographic sites by multiple elements, is widespread in alloys, ceramics, and compositionally complex materials, where short- and long-range orderings can strongly influence properties. A central obstacle is the representation gap between experiments and simulations: experiments often report disorder as partial occupancies and ensemble-averaged behaviors, whereas atomistic simulations and AI workflows usually require fully specified configurations. Tackling this gap requires computational methods that convert averaged disorder descriptions into representative configurational ensembles while balancing cost, bias, and fidelity. This challenge has become more urgent in AI-driven computational discovery, where ignoring disorder may cause AI workflows to misrank stability, misjudge novelty, and misdirect experiments with too-idealized representations. This Review highlights how classical and AI-driven methods can bridge this representation gap. We assess the strengths and limitations of approaches spanning mean-field theories, cluster expansion, quasi-random approximations, Monte Carlo, and emerging schemes powered by universal interatomic potentials and generative models. We further highlight how AI can accelerate classical computational schemes by lowering the cost of microstate evaluation, configurational exploration, and atomistic-to-thermodynamic closure. We also emphasize how AI can enable disorder-native capabilities, including workflow triage, ordering-sensitive and alchemical representations, generative models of disordered structures and distributions, and kinetics-aware disorder prediction. Together, this framework outlines a practical roadmap toward disorder-native AI, which can transform chemical disorder from a representational obstacle into a controllable variable for realistic AI-accelerated materials discovery.

Jiayu Peng, Peichen Zhong

Department of Materials Design and Innovation, University at Buffalo, Buffalo, NY 14260, USA · Department of Materials Science and Engineering, National University of Singapore, Singapore 117575, Singapore

Data-Driven Materials Discovery Molecular Dynamics Materials

May 18, 2026cs.RO

Adaptive Human-Robot Collaboration for Masonry Construction Under Material and Assembly Uncertainty

Human-robot collaboration in construction is often challenged by limited robot-to-human communication and the need to adapt to tolerance accumulation arising from material and assembly uncertainties. We present an adaptive human-robot collaborative workflow for masonry construction that addresses communication limitations and tolerance accumulation, demonstrated through a brickwork case study in which a robot places bricks while a human applies adhesive. This workflow is enabled by two complementary mechanisms: 1) an end-effector-mounted projector that provides spatially registered, just-in-time projection guidance for manual adhesive application, and 2) laser scanning for feedback-driven grasping and placement pose correction. Together, these mechanisms enable adjustment of human and robotic actions in response to material variability and accumulated assembly tolerances. Full-scale experiments across conventional running-bond and nonstandard configurations demonstrate that projection guidance improves adhesive application consistency and reduces application time, while laser-based correction maintains level courses and avoids collision-prone failures associated with open-loop execution. These results indicate that integrating spatial projection with feedback-driven adaptation, enabled by material and as-built sensing, can mitigate tolerance accumulation and improve precision and robustness in human-robot collaborative construction.

Jutang Gao, Arash Adel

Princeton University · Princeton University, USA

Human-Robot Collaboration Assembly Geometric Guidance Materials

May 18, 2026cond-mat.mtrl-sci

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

Data-Driven Materials Discovery Reram Crossbar Materials Phase Transitions Discovery Synthesis

May 14, 2026cs.LG

Composable Crystals: Controllable Materials Discovery via Concept Learning

De novo crystal generation, a central task in materials discovery, aims to generate crystals that are simultaneously valid, stable, unique, and novel. Existing methods mainly rely on black-box stochastic sampling, providing limited control over how generated structures move beyond the observed distribution. In this paper, we introduce a concept-based compositional framework for crystal generation. We train a vector-quantized variational autoencoder to automatically discover a shared set of reusable crystal concepts, which serve as building blocks for guided generation. These learned concepts naturally exhibit interpretability from both local atomic environments and global symmetry patterns, and generalize to crystals from different distributions. By recombining such concepts, our framework enables controllable exploration of novel crystals beyond the training distribution, rather than relying solely on unconstrained random sampling. To further improve composition efficiency, we introduce a composition generator and iteratively refine it using high-quality samples generated by the model itself. The resulting concept compositions are then used to condition downstream crystal generation. Numerical experiments on MP-20 and Alex-MP-20 show that compositing concepts separately increase base model up to 53.2% and 51.7% on V.S.U.N metric, with particular gains in novelty.

Nian Liu, Yuwei Zeng, Ryoji Kubo +7

National University of Singapore · Loyola Marymount University

Crystal Data-Driven Materials Discovery Molecular Generation Materials Vector-Quantized Variational Autoencoder

May 14, 2026cond-mat.mtrl-sci

Agentic Design of Compositional Descriptors via Autoresearch for Materials Science Applications

Autoresearch offers a flexible paradigm for automating scientific tasks, in which an AI agent proposes, implements, evaluates, and refines candidate solutions against a quantitative objective. Here, we use composition-based materials-property prediction to test whether such agents can perform a task beyond model selection and hyperparameter optimization: the design of input descriptors. We introduce Automat, an autoresearch framework where a coding agent based on a large language model generates composition-only descriptors for chemical compounds and evaluates them using a random forest workflow. The agent is restricted to information derivable from chemical formulas and iteratively proposes, implements, and tests chemically motivated descriptor strategies. We apply Automat, with OpenAI Codex using GPT-5.5 as the coding agent, to the prediction of experimental band gaps in inorganic materials and Curie temperatures in ferromagnetic compounds. In both tasks, Automat improves over fractional-composition, Magpie, and combined fractional-composition/Magpie baselines, while producing descriptor families that are chemically interpretable. These results provide a demonstration that autoresearch agents can generate competitive, task-specific materials descriptors without manual feature engineering during the run. They also reveal current limitations, including descriptor redundancy, sensitivity to greedy feature expansion, and the need for explicit complexity control, descriptor pruning, and more sophisticated search strategies.

Matteo Cobelli, Stefano Sanvito

School of Physics and CRANN Institute, Trinity College, Dublin 2, Dublin, Ireland.

Data-Driven Materials Discovery Materials Science Materials Agentic Discovery

May 6, 2026cond-mat.mtrl-sci

Building informative materials datasets beyond targeted objectives

Materials science data collection can be expensive, making the reuse and long-term utility of datasets critical important for future discovery campaigns. In practice, researchers prioritize a subset of properties due to research interests. However, ignoring a subset of outcomes in data collection campaigns potentially generate datasets poorly suited for future learning tasks. Here, we present a framework for dataset construction that maximizes informativeness for target properties of interest while preserving performance on untargeted ones. Our approach uses diversity-aware selection to ensure broad coverage of the materials space. In noisy experimental dataset construction, we find that without our diversity-aware framework, prediction performance on untargeted properties can degrade by up to 40% relative to random sampling, whereas applying our framework yields improvements of up to 10% . For targeted properties, performance can degrade with respect to random sampling by up to 12.5% without diversity, while our framework achieves gains of up to 25%. Incorporating diversity into dataset construction not only preserves informativeness for the targeted properties, but also improves materials coverage for potential future objectives. As a result, the constructed datasets remain broadly informative across considered and unconsidered outcomes, ensuring 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. · 4Vector Institute for Artificial Intelligence, Toronto, Canada. · Department of Computer Science, Princeton University +2

Data-Driven Materials Discovery Materials Real-World Dataset Alignment-Aware Selection

May 1, 2026cond-mat.mtrl-sci

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

Data-Driven Materials Discovery Synthesis Materials Beyond Retrieval

Apr 27, 2026cs.RO

Generalizable Friction Coefficient Estimation via Material Embedding and Proxy Interaction Modeling

Accurately estimating friction coefficients between arbitrary material pairs is critical for robotics, digital fabrication, and physics-based simulation, but exhaustive pairwise testing scales quadratically with the number of materials. We introduce a proxy-based modeling framework that approximates any pairwise friction

f(A,B)

from a small, fixed set of proxy materials

C=[c_1,\dots,c_k]

by learning a per-material embedding

z_A = g(f(A,c1),\dots,f(A,ck))

and a fusion function

p

such that

f(A,B)\approx p\big(z_A,z_B\big)

. We present deterministic and probabilistic realizations of

g

and

p

, procedures for selecting diverse proxy sets, and mechanisms for handling missing or noisy proxy measurements. The learned embeddings are compact, interpretable, and enable calibrated uncertainty estimates for downstream decision making. On simulated and measured friction datasets, our approach achieves high predictive accuracy, robust performance with partial observations, and substantial experimental savings by significantly reducing pairwise testing.

Zhendong Wang, Huamin Wang

Style3D Research Hangzhou, China

Friction Materials Rigid-Body Dynamics Interaction Prediction Noisy Data

Apr 22, 2026cs.CV

Materialistic RIR: Material Conditioned Realistic RIR Generation

Rings like gold, thuds like wood! The sound we hear in a scene is shaped not only by the spatial layout of the environment but also by the materials of the objects and surfaces within it. For instance, a room with wooden walls will produce a different acoustic experience from a room with the same spatial layout but concrete walls. Accurately modeling these effects is essential for applications such as virtual reality, robotics, architectural design, and audio engineering. Yet, existing methods for acoustic modeling often entangle spatial and material influences in correlated representations, which limits user control and reduces the realism of the generated acoustics. In this work, we present a novel approach for material-controlled Room Impulse Response (RIR) generation that explicitly disentangles the effects of spatial and material cues in a scene. Our approach models the RIR using two modules: a spatial module that captures the influence of the spatial layout of the scene, and a material module that modulates this spatial RIR according to a user-specified material configuration. This explicitly disentangled design allows users to easily modify the material configuration of a scene and observe its impact on acoustics without altering the spatial structure or scene content. Our model provides significant improvements over prior approaches on both acoustic-based metrics (up to +16% on RTE) and material-based metrics (up to +70%). Furthermore, through a human perceptual study, we demonstrate the improved realism and material sensitivity of our model compared to the strongest baselines.

Mahnoor Fatima Saad, Sagnik Majumder, Kristen Grauman +1

University of Utah · UT Austin

Impulse Response Acoustic Materials

Apr 22, 2026cond-mat.mtrl-sci

Expanding the extreme-k dielectric materials space through physics-validated generative reasoning

The most technologically consequential materials are often the rarest: they occupy narrow regions of chemical space, obey competing physical constraints, and appear only sparsely in existing databases. High-kappa dielectrics, high-Tc superconductors, and ferromagnetic insulators are to name a few. This scarcity fundamentally limits today's data-driven materials discovery, where machine-learning models excel at interpolation but struggle to generate genuinely new candidates. Here, we introduce DielecMIND, an artificial intelligence framework that reframes materials discovery as a reasoning-driven exploration instead of a database-screening problem. Using high-kappa dielectrics as a data-scarce and technologically stringent test case, DielecMIND combines large-language-model hypothesis generation for the first time with physics validated first-principles calculation to navigate chemical space beyond known compounds. Prior to our work, only 14 experimentally or computationally validated materials with kappa > 150 were known. Our framework discovers and validates 5 new such compounds, expanding this rare-materials class by a remarkable = 35% in a single study. Among them, we find that Ba2TiHfO6 exhibits a dielectric constant of 637, minimal loss at low optical frequencies, and stability up to 800 K. Beyond dielectrics, this work demonstrates a new paradigm for artificial-intelligence-guided discovery: one that generates a small number of physically grounded, experimentally plausible candidates yet measurably expands sparsely populated functional materials spaces. Thus, DielecMIND points toward a general strategy for discovering rare, high-impact functional materials where data scarcity has long constrained progress.

Hossain Hridoy, Tahiya Chowdhury, Md Shafayat Hossain

Department of Chemical Engineering, Bangladesh University of Engineering and Technology, Dhaka, Bangladesh. · Department of Computer Science, Colby College, Waterville, ME, USA. · Department of Materials Science and Engineering, University of California, Los Angeles, CA, USA. +2

Data-Driven Materials Discovery Materials Science Materials First-Principles Calculation Extremes Rarity