Materials Science

Predicting the structure and response of inhomogeneous polymer electrolytes requires a description of ion correlations that retains molecular-scale accuracy while remaining transferable across spatial scales and geometries. We develop a neural density functional for electrolytes that preserves spatial symmetries, thermodynamic integrability and the Noether identities, with perfect screening recovered in stable, noncritical bulk states. Its nonlinear density dependence captures the concentration-dependent correlations missed by a pair closure, including a crossover from enhanced to suppressed long-wavelength number fluctuations at strong coupling. The functional describes density profiles at an untrained salt concentration and predicts bulk structure factors and the long-wavelength number response. Trained solely on planar density and internal-force profiles from molecular dynamics, the functional predicts ionic structure in larger domains and in two-dimensional external fields. On the same ion data, it is more accurate than three other neural density-functional architectures and keeps its accuracy with a quarter of the training runs, where the errors of the best alternative grow by about two thirds. The spatial transferability provides a necessary foundation for connecting molecular correlations to continuum predictions at larger scales.

Acquiring realistic microstructure data through Electron Backscatter Diffraction (EBSD) is costly and time consuming, often relying on specialised equipment. As microstructures strongly influence material properties, generating realistic samples is essential for modelling the behaviour of polycrystalline materials. We introduce a generative model for synthesising realistic polycrystalline microstructures using flow matching and graph neural networks. By representing microstructures as anisotropic power diagrams, our model learns a compact geometric parametrisation and can render generated samples at arbitrary pixel resolution. A $C_4$-equivariant architecture incorporates rotational symmetry directly into the model, ensuring that rotations of the input noise produce corresponding rotations of the generated microstructure. We also demonstrate how training-free guidance can be used to generate complex microstructures, based on user defined objective function. In particular, we generate microstructures resembling a copper weld, cast metal slab, 3D-printed stainless steel and heterogeneous lamella titanium.

Scientific multimodal learning commonly assumes that paired views are comparably informative. Powder X-ray diffraction (PXRD) makes this mismatch explicit: compressing a three-dimensional crystal structure into a one-dimensional diffraction pattern loses information and makes the pattern harder to connect to the crystal structure that produced it. We introduce PXtal, a framework for learning aligned PXRD and crystal representations under this physically imposed information asymmetry. PXtal uses Unbalanced Optimal Transport (UOT) to adapt the cross-modal coupling and coupling-level generalized Kullback-Leibler (GKL) divergence to supervise the full transport plan. Across six test sets, including four zero-shot transfer sets, PXtal consistently outperforms the baseline models in PXRD-to-crystal candidate retrieval, with the largest gains when PXRD patterns have close but crystallographically distinct nonpaired neighbors, meaning similar input patterns associated with different crystals. The resulting crystal and PXRD encoders transfer more effectively to downstream materials and crystallographic tasks. These results identify information asymmetry as a general design problem in scientific multimodal learning: alignment objectives should reflect what each modality preserves.

Universal machine learning force-field generalization to multicomponent environments generated by compositional design remains insufficiently assessed. We construct a benchmark of 7,599 multicomponent configurations inspired by high-entropy design, elemental substitution and anion mixing. Eleven pretrained models are evaluated against density functional theory for energies, forces and stresses, with assessment extended to elastic, vibrational and adsorption-related properties. Force errors are analysed through training-reference coverage, local geometric heterogeneity, distance directionality and elemental response. Distances to training-reference environments reveal a qualitative association between coverage differences and increasing errors, while substantial variation remains at similar distances. Higher-error groups show greater local geometric heterogeneity, although OMat24 provides broad coverage of these environments. Relative to training-reference pair medians, errors remain low near the median, rise steeply on the compression side and increase more weakly on the extension side. After matching element pairs and absolute distance deviations, compression-side force errors are 1.81-1.95 times extension-side errors. Model-predicted pairwise interaction curves show greater curvature under compression. Fitting difficulty in independent elemental systems correlates with electronic band-energy responses to atomic displacements and Fermi-level shifts, and a similar pattern is observed in multicomponent systems. In parameter-matched comparisons, spherical-harmonic representations with maximum degrees of 2 and 4 lower test force errors for 38 and 40 of 43 elements, respectively, while differences in elemental difficulty remain. These findings inform force-field selection for experimental compositional design and identify targets for training-data sampling and model representations.

Thermo-mechanical fracture couples transient heat conduction on a cracked domain with a crack that grows as the temperature and the displacement evolve. Neural energy solvers have been proposed for phase-field fracture and later extended to represent a sharp crack through the network input, but heat conduction on the cracked domain and crack propagation under the resulting thermal stresses have not yet been treated together in these solvers. We present an extended deep energy method for thermo-mechanical crack propagation in which the crack remains a sharp polyline. Two networks represent the temperature and the displacement and receive the crack through a scalar embedding function, discontinuous across the crack and smooth elsewhere, so that both fields can jump across it without a regularization length, and the displacement is enriched near the tip by the Williams expansion with trainable amplitudes. The two fields are obtained by minimizing an incremental conduction functional and the thermoelastic potential energy in a staggered sequence, with Monte Carlo integration on points stratified over background elements, densified near the tip and redrawn during training. The stress intensity factors are extracted by the interaction integral with the area term of Wilson and Yu and checked by a sweep of the contour radius, and the crack advances at the maximum hoop stress angle when the energy release rate of the kink reaches the critical value at the crack-tip temperature. On a stationary thermal edge crack the extracted stress intensity factor agrees with the published value to 0.11%, in a functionally graded shear test initiation agrees with an independent sharp-crack finite element solution to within one load step, and on a notched cruciform specimen the crack paths follow the published solutions under mechanical, thermal and combined loading.

A central challenge for scientific agents is to turn analytical experience into reusable expertise grounded in physical evidence. Here we introduce Gan Jiang, a self-learning agent for powder X-ray diffraction built on a diffraction-analysis ecosystem we developed: XMatcher, XQueryer, XDecomposer and WPEM. Together, these engines span phase identification, multiphase decomposition and physics-constrained whole-pattern modelling. Gan Jiang converts analytical experience into executable skills by diagnosing failures, revising skill instructions and code, and validating revisions before reuse, without retraining the language model or changing the underlying physical models. Skills selected using development data and frozen before held-out evaluation achieve higher refinement scores than the original expert-designed skills across FullProf, GSAS-II and PyWPEM. The agent resolves strongly overlapping reflections, quantifies a five-phase ancient Egyptian cosmetic, tracks lattice evolution in an operating battery and compares atomic configurations in a disordered oxide catalyst. On DeltaXRDbench, it leads the evaluated methods in single- and multiphase identification across simulated and experimental data. Without supplied composition, single-phase top-1 accuracies reach 96.30%, 81.78% and 40.83% on MP500, RRUFF and opXRD, respectively, compared with 58.00%, 58.47% and 26.45% for the strongest comparator. These results demonstrate how an integrated scientific tool ecosystem can support agents that extract structural knowledge from measurements while accumulating validated analytical expertise that transfers to new samples.

Materials literature contains detailed experimental knowledge, but procedures, chemical entities and measurements remain difficult to aggregate because they are reported in heterogeneous forms and depend on process-specific context. We present SciKGExtract, a schema-guided framework that combines large-language-model extraction with chemical normalization and agent-based evaluation and refinement before knowledge-graph integration. We evaluate the framework on 176 atomic-layer-deposition papers describing zinc oxide (ZnO) and indium--gallium--zinc oxide (IGZO), together with an expert-annotated full-schema subset. PubChem normalization improves exact-match extraction F1 for every tested model. For ZnO, the best F1 increases from 0.591 for direct normalized extraction to 0.805 with agentic refinement, whereas the best IGZO result is 0.344, revealing the greater difficulty of multicomponent supercycle processes. Evaluation against a deeply nested schema containing 65 experimental properties and 155 quantitative measurement nodes further exposes errors in process segmentation and numerical assignment. These results show that chemical canonicalization and targeted agentic verification provide complementary controls for converting complex materials literature into reusable, machine-actionable experimental knowledge.

Cutting is a recurring operation in robotic au tomation, from food preparation to surgical tissue resection. For highly compliant targets, blade motion may deform or displace the material rather than advance the intended cut, while progressive failure changes load transfer and subsequent tool tissue interaction. A computational description must therefore connect cut formation to the evolving mechanical response, rather than specifying the incision independently of material failure. We present STC-MPM (Soft Tissue Cutting with the Material Point Method), a framework that couples finite-strain deformation, history-driven continuum damage, and configurable post-failure treatment. Damage initiates only when a tensile strain history exceeds a material threshold within the blade process zone. Progressive degradation changes stress transmission before the post-failure policy is applied, while the remaining tissue continues to deform, move, and interact with the tool. Numerical scalpel studies using delayed particle deactivation follow this response through insertion and withdrawal. Under identical blade motion, reducing the damage-rate limit leaves the first recorded damage time unchanged but delays and increases peak reaction force, delays particle deactivation, and increases the fixed-cohort displacement statistic at maximum insertion. The matched comparison illustrates how post-initiation failure evolution alters subsequent tool loading and recorded material motion. STC-MPM thus supports joint analysis of cut formation and accompanying tissue response without a pre-inserted cutting interface.

Recovering complete phase sets from powder X-ray diffraction (PXRD) is challenging when weak-phase peaks overlap stronger signals. A natural strategy is to identify phases iteratively, removing the contribution of each identified phase from the observed pattern before predicting the next. However, even after a phase is correctly identified, misestimating its contribution can distort the residual and cause subsequent errors. We introduce PhaseMatcher, an autoregressive framework for complete phase-set identification with physics-guided spectral decomposition. After each phase prediction, PhaseMatcher re-estimates the contributions of all selected phases and the residual from the original observation and all selected reference patterns, accounting for physically plausible variation between reference patterns and the corresponding phase contributions in the observation. The resulting residual guides subsequent phase identification, while a separate stopping module determines when the phase set is complete. On synthetic mixtures and controlled mixtures constructed from measured single-phase patterns, PhaseMatcher improves complete-set identification over the evaluated baselines. On PhaseMix-135K, it also estimates contributions and residuals more accurately than scalar subtraction.

Inverse design of physical systems (molecules, devices, microstructures) often reduces to optimizing a high-dimensional structure against an expensive black-box simulator. Direct search is difficult because the space is non-Euclidean, feasibility is hard to encode, and each evaluation is expensive. We present Co-PiLOT, a latent optimization approach that maps candidates through a generative encoder-decoder, uses the decoder as a learned validity prior, and searches the latent space with physics-informed black-box optimization. The framework is applied on the inverse design of magnesium alloy microstructure/texture. We develop a vision transformer based-encoder; paired with latent diffusion, diffusion transformer and rectified-flow transformer-based decoders on $\sim80{,}000$ EBSD-derived microstructure dataset to learn a minimal bottleneck, $z$. The ViT-FMDiT model ($z$=$768$) reconstructs high-fidelity microstructure images (FID $27.86$, MS-SSIM $0.178$), which our self-segmenting orientation codec converts into input grids for crystal plasticity solver. Finally, we introduce MERIDIAN, an active latent optimizer driven by deep-kernel Gaussian-process uncertainty, failure-aware feasibility prediction, manifold-aware trust regions, and target-aware acquisition. Within a budget of $160$ simulations, the ViT-FMDiT and MERIDIAN combination yields the best target-driven objective score, reducing the relative target error by $3$--$22\%$ against seven baselines (DANTE, TuRBO, BAxUS, CMA-ES, DDOM, SEIKO, DDPO) on the same decoder.

Multimodal GUI agents have achieved impressive results on general software benchmarks, yet their ability to operate professional scientific software remains largely unexplored. In materials science, sparse domain-specific web data, specialized interfaces, and tacit workflow conventions create blind spots that general-purpose pretraining cannot readily bridge. We present MatToolBench, the first real-environment benchmark for evaluating multimodal GUI agents on professional materials science software, comprising 204 tasks across 10 tools in three modalities: GUI operation, OriginPro scripting, and code-based database queries, all executed inside a Windows 11 VM. Each task is decomposed into fine-grained sub-criteria by domain experts, enabling interpretable partial-credit scoring; the GUI component of our multi-level evaluation pipeline achieves an average F1 of 0.98. For OriginPro figure-generation tasks, we further conduct a human-LLM agreement study to validate the use of a multimodal judge for secondary aesthetic assessment. Our experiments show that strong performance on general benchmarks does not transfer to professional scientific workflows, and that this gap is not a visual-grounding problem alone: failures arise from domain-specific operational knowledge, sparse pretraining coverage of scientific software, weak cross-tool artifact handoff, and critical states exposed only visually. Even the best model reaches only 25% success rate on GUI tasks and 45% on code tasks. MatToolBench therefore serves as a challenging diagnostic benchmark and real-environment testbed for data-scarce, knowledge-intensive scientific workflows.

Metamaterials are artificially engineered structures whose mechanical and physical behaviors are strongly shaped by geometry rather than composition. Voxel representation provides a unified format for metamaterial geometry generation, as it can express diverse classes such as truss, shell, and porous structures within a single cubic discretization. However, voxel-based generation faces a plausibility-novelty trade-off: staying close to known geometries helps preserve geometric regularities, while moving away from them is necessary for novelty but may produce degenerate geometries. To address this challenge, we propose REGDIFF, a generative framework that couples voxel representation with latent space regulation and guided diffusion. REGDIFF introduces a repel-and-sink (RAS) mechanism to smooth the latent distribution of plausible geometries, and short-range repulsion (SRR) guidance to discourage generation overly close to known samples while maintaining geometric plausibility. We further contribute a voxel-based benchmark covering truss- and shell-type metamaterial geometries, together with an evaluation module for geometric plausibility, novelty, and diversity. Experiments show that REGDIFF outperforms voxel-based generative baselines, achieving +8.9% in geometric plausibility, +46.4% in novelty, and +128.6% in diversity on average across two datasets. These results suggest that REGDIFF is a strong geometry candidate generator for downstream evaluation. Our code is provided at https://github.com/wzhan24/ReGDiff.

Machine-learned interatomic potentials (MLIPs) for solid-liquid interfaces in advanced materials applications, e.g., electrochemistry, catalysis and corrosion, require training data that samples both liquid environments, the solid and the interface itself. We present SoLiD26, a curated solid-liquid interface dataset, containing 15.4 million first-principles atomic structures with up to 576 atoms and 15 chemical elements for training and evaluating MLIPs. The structures were compiled from density functional theory (DFT) calculations performed in studies of solid-liquid interfaces, with most configurations originating from ab initio molecular dynamics (AIMD) simulations. Each record contains atomic species, positions, simulation cell, periodic boundary conditions, potential energy and atomic forces. SoLiD26 includes aqueous coinage metal interfaces, electrode-electrolyte systems, and selected bulk reference structures, calculated with VASP using the PBE functional and D3 dispersion corrections. We describe the data ingestion and preparation pipeline used to construct the dataset. The application of SoLiD26 for training and evaluating MLIPs is demonstrated with a suite of MACE models on a simple training, validation and test split. The dataset enables development and benchmarking of MLIPs for structurally and chemically heterogeneous solid-liquid interfaces.

Scanning electron microscopy (SEM) is routinely used to characterize the microstructural changes caused by hydrogen embrittlement (HE) in structural steels. Machine learning can automate this characterization, but models are often evaluated using image-level splits. When several images come from the same specimen region, such splits leak information between the training and test sets. Here, we propose a region-held-out protocol for classifying as-received (AR) and hydrogen-charged (H2) SEM micrographs of 316L stainless steel, based on Leave-One-Region-Out (LORO) cross-validation over 14 spatial regions (8 AR, 6 H2; 31 images). We compared six feature-classifier combinations built on local binary patterns (LBP), grey-level co-occurrence matrices (GLCM), self-supervised convolutional embeddings pretrained on 143 unlabeled SEM images, and a convolutional neural network (CNN). The simplest texture approach, LBP with a support vector machine (LBP+SVM), performed best, achieving a balanced accuracy of 0.79, H2 recall of 0.69, and H2 precision of 0.82, outperforming every deep-learning and combined-feature model. A group-level permutation test (500 permutations sampled from the 3,003 possible region-to-label assignments) yielded p = 0.008, indicating that the result cannot be explained by a chance alignment of the region structure. Grad-CAM maps from a CNN trained on the full dataset tended to concentrate on localized surface and grain-boundary features, where hydrogen-induced morphological changes are known to occur. Under a leakage-safe, statistically validated protocol, texture descriptors recover a hydrogen-charging signature from SEM micrographs even with few samples, and the same protocol can be extended to larger HE detection studies in other alloy systems.

Accurate generation of crystal structures is the foundation to the discovery of high-performance materials for extreme-environment applications, such as aerospace, additive manufacturing, and fusion energy systems. Although generative modeling has emerged as a promising approach for crystal design, its performance remains limited by the complex crystal structures and diverse chemical compositions. In this work, we develop UFO-MGen, a universal flow-based generative model that learns topological features of Wyckoff representations and leverages this information to accurately generate crystals across vast structural and chemical spaces. Compared with state-of-the-art generative models, UFO-MGen achieves the highest crystal generation success rate under a rigorous multi-stability evaluation framework, the highest SUN (stable, unique, novel) rate, and a remarkable extrapolation capability that has not been reported by previous models. Furthermore, a fine-tuning module is implemented to UFO-MGen for property-constrained crystal generation, enabling the inverse materials design toward target properties. The UFO-MGen opens a new avenue for accelerated materials discovery and providing a foundation for universal materials intelligence.

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.

Characterizing two-dimensional (2D) quantum materials by optical microscopy requires localizing exfoliated flakes and determining their layer thickness from subtle optical contrast and interference color to select suitable flakes for device fabrication. However, models face synthetic-to-real domain shifts and variation across materials, substrates, laboratories, and imaging conditions. We present QuPAINT, a physics-aware multimodal framework for transferable quantum flake characterization. The Synthetic Materials Framework (Synthia) generates diverse synthetic microscopy images while preserving layer-dependent optical behavior. Using these images, we construct QMat-Instruct, a multimodal instruction dataset with image-specific reasoning traces generated from verified annotations and constrained to observable optical cues. QuPAINT integrates these signals through Physics-Informed Attention (PIA), which injects substrate-relative optical priors into the visual representation to support grounded multimodal reasoning. For evaluation, we introduce QF-Bench, to our knowledge, the largest real-world benchmark for this problem, spanning diverse microscopy and substrate conditions. Using its verified annotations, we study counting, visual grounding, reasoning quality, confidence calibration, and transfer to an unseen material. QuPAINT-8B substantially outperforms prior methods and establishes state-of-the-art performance for both general and monolayer flake detection. Additional experiments show that image-grounded supervision improves strict spatial grounding and confidence calibration while preserving robust general flake detection on the unseen material.

Understanding and inferring dislocation microstructures from diffraction patterns remains an open challenge in materials characterization, as diffraction measurements provide only indirect information about the underlying dislocation structure. In this work, a cross-modal learning framework is developed to enable the prediction of 3D dislocation structures directly from diffraction data. Dislocation density fields generated from discrete dislocation dynamics simulations are paired with corresponding virtual X-ray diffraction patterns and embedded into a shared 2D latent space using contrastive learning. The alignment between structural and diffraction representations of dislocation structures is evaluated directly in the learned latent space using correlations between corresponding latent features. To estimate the role of dataset size for this approach, farthest point sampling is employed to construct representative and diverse training subsets of varying sizes. The results show strong cross-modal alignment and that model performance improves rapidly with increasing dataset size. Near-saturation is achieved with approximately 500 representative observations from a dataset of 10,000 observations, enabling accurate prediction of dislocation density fields from previously unseen diffraction data of the same distribution. Qualitative comparisons confirm that the predicted structures capture the dominant spatial features of the underlying dislocation microstructures. These findings demonstrate an efficient approach for learning structure-diffraction relationships and highlight the potential for inferring structural characteristics of dislocation networks directly from diffraction patterns, providing a pathway toward diffraction-based structural analysis and future extension to experimental data.

Choosing a recovery process for scale-up requires connecting laboratory results with product requirements, process costs, and scale effects. We analyze records from Pacific Northwest National Laboratory's Computer Intelligence for Critical Element Recovery and Optimization (CICERO) workflow for autonomous selective precipitation. Active learning uses prior results to choose experiments. In a conditional retrospective benchmark with fitted models and recycled neodymium-iron-boron (NdFeB) magnet records, active learning finds the best recorded result with fewer experiments than nonadaptive space filling. Enrichment is the selected rare-earth-to-iron ratio relative to that in the feed. Adaptive policies reach the recorded enrichment maximum by 16 to 24 wells (individual experiments), versus 48. Our two-stage reconstruction ties two adaptive alternatives at 16 wells. Conditional analyses of recycled samarium-cobalt (SmCo) magnets show a Round 2 tradeoff between purity and nominal yield, the recovery fraction calculated from an assumed starting amount - NdFeB Round 1 routes differ in enrichment. Rankings for produced water from oil and gas extraction depend on phase and dilution assumptions requiring confirmation. We propose choosing batches by their expected reduction in downstream Bayes risk: the minimum expected loss among available process decisions under current beliefs. In exploratory simulations, a hybrid that filters candidates has lower estimated loss than the implemented joint search across routes and conditions. Differences involving the synthetic two-stage policy are small relative to estimation uncertainty. We outline a pre-registered prospective test under a shared loss and logging standard, requiring clarified measurements and records, a defined process decision and relevant outputs, credible economic inputs, and validation at the intended scale.

Crystal-orientation maps are physical fields defined only up to crystal symmetry; electron backscatter diffraction (EBSD) resolves them experimentally, but acquisition-time constraints limit spatial resolution. Unlike conventional images, EBSD data lie on the quotient space $\mathrm{SO}(3)/G$, where $G$ is the crystal-symmetry group. Standard Euclidean interpolation can therefore mix symmetry-equivalent representations and blur grain boundaries. We introduce the Symmetry-Group-Aware Super-Resolution Attention Network (SG-SRAN), which incorporates crystal symmetry and boundary preservation by design. A frozen, locally isometric encoder maps equivalent orientations to a common latent representation in which Euclidean distance approximates misorientation. Super-resolution is performed in this space, with each high-resolution token restricted to a feature-consistent local support to prevent cross-boundary mixing. A dictionary-based decoder then recovers valid orientations. Across FCC and HCP benchmarks, SG-SRAN matches 15-16 million parameter backbones using only 27-49k trainable parameters, while achieving the lowest p68 errors, highest inverse-pole-figure fidelity, and zero-shot transfer to unseen alloys.

Digital materials fabricated by multi-material 3D printing are designed as controlled mixtures of stiff and compliant constituents, yielding effective responses that span more than an order of magnitude in apparent stiffness and exhibit strongly nonlinear, composition-dependent, and rate-dependent dissipative behavior. Classical finite-strain viscoelastic models represent such behavior with closed-form strain energy functions for equilibrium and non-equilibrium stresses as well as evolution of internal variables, which may limit flexibility when a single constitutive model is expected to generalize across materials and loading rates. Here, we present a data-driven multi-material constitutive modeling framework that generalizes a formulation by Bergström and Boyce. The proposed framework retains the structure of the classical model, namely multiplicative kinematics, invariant-based strain-energy functions, and a scalar dissipative evolution law directed along the normalized nonequilibrium deviatoric stress. For the equilibrium branch, the data-driven discovery framework either directly predicts closed-form model parameters as functions of composition or automatically constructs a polyconvex strain-energy function using neural ordinary differential equations (NODEs). The nonequilibrium branch kinetics are learned similarly, either by directly identifying closed-form parameters across compositions or by using appropriately constrained artificial neural networks. Using multi-rate uniaxial compression data across multiple material compositions, we show that the proposed formulation captures rate-dependent stiffness and hysteresis across compositions while preserving thermodynamic consistency.

Smectic liquid crystals are layered liquid-crystalline phases characterized by orientational order and periodic density modulation. Although their structures can be modeled using continuum theories, computing stable configurations remains challenging in complex geometries, particularly when the high-frequency density modulations associated with smectic layering should be resolved. We propose a deep variational framework (DVF) for computing these configurations within the modified Landau--de Gennes model, in which the coupled orientational and positional order parameters are represented on a regular reference domain while physical confinement is incorporated through coordinate mappings. A warmup penalty mitigates the spectral bias of neural networks toward smooth, nonlayered fields, enabling robust recovery of oscillatory smectic states. Comparisons with a neural-network baseline and finite-difference relaxation demonstrate the essential role of this penalty and the numerical stability of the resulting layered states. The DVF reproduces experimentally established smectic-A defect structures and layer morphologies across diverse confinement geometries and further predicts a chevron-like smectic-C state in a tangent-anchored sphere. Together, these results demonstrate the applicability of the DVF to computing stable smectic configurations across experimentally relevant confinement geometries and anchoring conditions.

Polymeric materials are central to modern technologies, with applications ranging from energy to health and transportation. Although AI has made significant advances in materials discovery, the hierarchical structure of polymers across multiple length scales makes them inherently difficult to represent in a unified and physically meaningful way. Here we introduce HiPoly, a polymer-native AI framework that processes complete polymer descriptions through a three-level hierarchical graph architecture built on the G2RINS representation. HiPoly encodes stochastic inter-monomer connectivity, composition, and molecular weight directly within its architecture, using physically motivated design principles that mirror the multi-scale nature of polymeric systems. The framework establishes an end-to-end AI-driven workflow from experimental formulation data to property prediction, generative molecular design, and physics-based validation through molecular simulations, all unified by a single polymer representation. We demonstrate state-of-the-art prediction accuracy for thermophysical properties of multi-component polymer systems, with ablation studies confirming that each hierarchical design choice contributes independently to model performance. As an example, the generative design pathway is applied here to the discovery of sustainable alternatives to persistent fluorinated polymers, where it is possible to identify and independently validate PFAS-free candidates with target surface-energy properties. This work demonstrates how polymer-native AI can accelerate discovery by linking representation, prediction, and design across complex polymer chemistries.

Physics-informed neural networks (PINNs) offer a promising framework for modeling semiconductor devices, yet standard architectures struggle with severe numerical stiffness and multiscale spatial discrepancies inherent to oxide heterostructures. Here, we demonstrate a cascaded PINN architecture coupled with a custom second-order Chebyshev second kind polynomial spectral optimizer (DSO V2 Hybrid) to model ion-electronic drift-diffusion transport in Pt/SrTiO$_3$/Si memristive heterostructures across a 20 nm STO film on a 380 $μ$m Si substrate. By isolating potential, carrier density, and vacancy transport into four sequentially trained sub-neural-networks, our model circumvents condition numbers exceeding $10^{16}$ without operator splitting. The trained surrogate reproduces experimental conductive-AFM current-voltage hysteresis ($R^2 > 0.96$) while ensuring strict Poisson consistency across continuous space. Compared to conventional finite-element solvers (e.g., COMSOL), the PINN surrogate enables differentiable inverse parameter estimation and linear time inference.

Classical constitutive modeling of path-dependent inelastic materials relies on internal state variables whose evolution equations must be postulated based on domain knowledge and calibrated against experimental data. However, in many practical settings, the relevant internal variables are typically not measurable in experiments, and the constitutive response must be inferred entirely from measured strain-stress data without any prior knowledge of the material's internal state. We propose a data-driven constitutive modeling framework based on the concept of a material operator, which treats a deforming material as a functional mapping from its entire strain history to the corresponding stress response. In contrast to traditional autoregressive or recurrent formulations, the model is trained directly on full loading paths as function-to-function mappings, predicting complete stress trajectories in a single parallel forward pass. Temporal path dependence is enforced through a causally masked attention mechanism embedded within the operator, which restricts the model's attention to past material states while preserving computational parallelizability. Spectral convolutions provide discretization-invariant representations in the frequency domain, while causal attention captures highly adaptive, non-local history dependence. Furthermore, sinusoidal activation functions are used to resolve the strong nonlinear transitions inherent in inelastic regimes. The framework is evaluated across multidimensional, rate-independent material models exhibiting complex phenomena, with an emphasis on nonlinear plasticity and ductile damage accumulation. The results demonstrate accurate and robust predictions of irreversible deformation mechanisms while simultaneously achieving resolution invariance and excellent parallel efficiency.

Predicting the thermodynamic properties of an alloy requires sampling its configurations across many chemical conditions and recovering free energies on a common absolute scale. Markov chain Monte Carlo (MCMC) is the standard tool, but it requires separate simulations at different conditions, and auxiliary free-energy methods such as thermodynamic integration are used to place results on a common absolute scale. Modern discrete neural samplers typically use reverse KL divergence as the objective and can be mode-seeking or biased. We present Free energy Offering Generative Sampler (FrOGS), a hybrid discrete neural sampler that couples an autoregressive model to a continuous-time Markov chain (CTMC) to be trained jointly under a single shared loss. FrOGS draws i.i.d. configurations, returns an unbiased estimate of the partition function, and gives consistent estimates of thermodynamic observables. We train a single model across a wide range of chemical conditions to produce estimates on a common absolute free-energy scale. FrOGS matches exact finite-size results on the 2D Ising model and reference phase diagrams for AgPd and CuAu, without mode collapse. We additionally compare to SEGAL, a published autoregressive baseline, and find that only FrOGS recovers the stability range of the CuAu$_3$ phase.

Crystal generators and tool-using agents propose structures faster than density functional theory (DFT) energy and phonon calculations or experiments can assess them. Deciding which candidates merit expensive assessment is therefore the bottleneck, yet most screens test little beyond atomic overlap and give no chemical reason for failure. Here, our agents generate, test and actively refute two million candidate laws, leaving eight Plausibility Rules for Inorganic Structures (PRIS). These laws encode five mechanisms: short-range repulsion, ionic contact and packing, electrostatic balance, bond-valence conservation and crystallographic site complexity. Experimental structures satisfy our law sets at 82--99%, but satisfy Pauling's rules 2--5 together at only 6.5%. The strictest set detects 87.9% of damaged crystal structures, whereas distance cutoffs detect only 1.6--3.2%. PRIS plausibility is linearly correlated with synthesizability, so the PRIS-derived synthesis score (PSS) explainably screens 83.7% of hard-to-synthesize structures while retaining 80.7% of experimental structures. In a property-conditioned inverse-design run, PRIS and PSS can reduce the DFT validation queue by up to 67.3% and keep 99.2% of the candidates whose DFT-validated bulk moduli reach the design target. Beyond screening, PRIS explains why GNoME remains enriched in rare low-symmetry structures and reveals how wrong-element assignments in falsified crystal reports hide behind plausible coordinates. PRIS moves screening from a pass-or-fail verdict to a chemical reason for failure, showing that autonomous agents can discover, by active refutation, physicochemical laws that guide calculations and experiments.

Crystal generators can now propose periodic structures, but their control interfaces remain poorly matched to the mixed descriptors used in materials design. Text provides a compact way to combine composition, symmetry, prototype and property cues, yet it has not been clear whether such information can steer flow-based crystal generation. Here we introduce TFMat, a text-conditioned flow-matching framework that uses structured materials language as a semantic prior for a CrystalFlow generator. Across Perov-5, Carbon-24 and MP-20 crystal structure prediction benchmarks, TFMat improves one-candidate match rates over CrystalFlow and reaches a 92.04% MP-20 match rate with 20 candidates; in de novo generation, it improves element-count and density distribution alignment while retaining coarse property consistency in composition-selected outputs. These results position structured text as an inspectable control layer for translating human-readable materials intent into candidate crystals for downstream simulation and validation.

Corrosion accounts for approximately 4% of global GDP, and reliable prediction is essential for timely mitigation. Machine learning effectively predicts corrosion rates from composition, microstructure, and environmental variables, but cannot explain the underlying mechanisms. A reliable approach in safety-critical materials engineering requires not only accurate retrieval but also mechanistically defensible reasoning, a capability that existing factuality metrics cannot assess. This work presents a domain-adapted retrieval-augmented generation framework for corrosion knowledge synthesis, demonstrated on magnesium alloy corrosion. Three open-weight language models (Llama-3.1-8B, Qwen-2.5-7B, Mistral-7B) are fine-tuned on 3,309 expert-verified question-answer pairs from 840 peer-reviewed papers and integrated with a hybrid dense-lexical retrieval pipeline. Retrieval augmentation produces Token F1 gains of 143-194%, with system faithfulness of 0.964 and context recall of 0.988. Blind external validation on newly published literature and in-house electrochemical data confirms trend-level generalisation. Reason Map, a proposition-graph framework, is further introduced; it independently constructs directed evidence graphs from generated answers and retrieved literature, enabling systematic detection of causal direction inversions and unsupported inferential leaps that flat factuality metrics cannot expose. The modular architecture can be applied across domains, offering a generalizable blueprint for trustworthy AI-assisted knowledge synthesis to circumvent corrosion, which can also be applied to other engineering domains.

Generating crystals has recently attracted significant interest due to their broad applications in materials science. However, existing generative models struggle to produce complete crystallographic specifications, limiting their ability to capture global symmetry and structural dependencies. In particular, current state-of-the-art approaches generate crystals only up to site symmetries and rely on sampling space groups from empirical distributions during generation. Inspired by \emph{spontaneous symmetry breaking} in physics, where crystals break symmetries under external conditions, we propose a novel diffusion-based framework that generates full structure specifications by reversing from the lowest-symmetry priors. Our method leverages a Markovian jump-diffusion process to model these symmetry-breaking dynamics, enabling it to traverse different space groups in a physically motivated manner. Our model, dubbed \emph{Symmetry-breaking Crystal Diffusion} (SbCD), introduces a principled approach to explicitly incorporate inter-space-group transitions into the generative process. In de novo generation experiments on MP20 and MPTS-52, SbCD outperforms its symmetry-preserving counterpart by a substantial margin, offering a promising perspective for generative modeling of crystalline materials.