Porous Media

Characterizing the physical properties of clay and cementitious materials matters across many fields, from materials science to geological waste disposal. Property simulation typically calls for 3D imaging, which is expensive, not always accessible, and technically limited for certain materials. Recent progress in deep generative models offers a way around this, reconstructing 3D volumes from the more easily acquired 2D images. Among GAN-based methods for 3D microstructure generation, SliceGAN has shown strong results for homogeneous isotropic and anisotropic systems. It struggles, however, to capture the finer detail of more complex heterogeneous microstructures, which motivates alternative generative frameworks. We introduce a hybrid approach that draws on the stability and generation quality of denoising diffusion models. Since no 3D ground truth is available, we replace the standard denoising loss with an adversarial loss, which yields a stable training process in our experiments. We show that the resulting model generates microstructures of varying complexity with minimal slice artefacts and close agreement with ground-truth phase fractions and structural descriptors.

Reliable prediction of crystallographic texture in laser powder bed fusion is critical for linking process conditions with anisotropic response and for qualification. However, black-box models may fail under shift and cannot distinguish weak data support from loss of physical validity. This study develops a two-stage physics-based model for <001> || BD (build direction) texture in Inconel 718. Stage 1 maps process variables to melting mode and melt pool geometry. Stage 2 predicts texture by combining an empirical physics model with a random-forest residual model. A k-nearest-neighbor weight attenuates residual corrections for poorly supported queries, while a study-specific areal beam-power-density criterion withholds predictions outside the adopted conduction envelope. Conformal intervals are evaluated on the retained physics-valid set, and SHAP and Sobol analyses assess residual sensitivity. Under a controlled leave-one-defocus-out evaluation, the physics anchor achieved R^2 = 0.778, against -0.001 for the black-box model and 0.750 for the gated hybrid. Under leave-one-group-out cross-validation, the gated hybrid reached R^2 = 0.592 against 0.538 for the black-box model. Retained-set coverage was 92.9% at a mean full width of 3.65 multiples of a uniform distribution (MUD) under grouped cross-validation and 100% at a width of 3.21 MUD under transfer to a withheld +80 mm defocus regime. An illustrative mapping produced a retained BD elastic-modulus span of 127-187 GPa. On nine conditions from a separately built sample set, the framework withheld three, attenuated three, and matched the measured ordering for the rest. Separating data applicability, physics validity, and predictive uncertainty into distinct decisions lets the framework transfer where an unconstrained model does not, and withhold predictions where no model class performs adequately.

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.

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.

Resolving complex fiber geometries in brain white matter requires high-resolution diffusion MRI at the cost of long acquisition times. This leads many clinical protocols to opt for low-resolution scans, making downstream microstructure estimation and tractography challenging. Implicit neural representations (INRs) can model the diffusion signal continuously, enabling native single-subject super-resolution by querying the network at arbitrary spatial coordinates, yet existing methods often suffer from long training times and lack a mechanism to incorporate anatomical priors to regularize super-resolution by constraining the space of plausible reconstructions. To address these limitations, we propose a novel transfer-learning framework that pre-trains an INR on a high-resolution template and then adapts it to subject-specific scans via registration and fine-tuning. For $4\times$ through-plane super-resolution from 5 mm to 1.25 mm on Human Connectome Project (HCP) data, our method reduces NRMSE by 36-49% and increases FSIM by 24-43% over a recent baseline with $6\times$ faster training, outperforming competing INR-based methods across both image quality and domain-specific metrics. Code is available on the project page at https://abdulkaderghandoura.github.io/research/msc-thesis/ .

Precise 3D characterization of nanomaterials is essential for unlocking structure-property relationships. However, standard electron tomography is fundamentally limited by the missing wedge problem. Consequently, conventional algorithms suffer from severe geometric distortions, a challenge further complicated by pervasive noise interference. Current learning-based methods either rely on physics-blind post-processing or employ end-to-end architectures constrained by local receptive fields, failing to capture complex 3D topologies. We propose NanoMorph-3D, a unified end-to-end framework grounded in a comprehensive Nanomorphological Taxonomy. Powered by a large-scale synthetic dataset explicitly modeling non-linear electron attenuation, we design a Physics-Driven Unrolled Network mapping proximal gradient descent into a learnable architecture. To capture complex internal topologies, we formulate a hierarchical attention mechanism with Physics-Normalization for long-range 3D dependencies and scale invariance. Crucially, our Dual-Domain strategy leverages Sinusoidal Attention to explicitly model physical projection trajectories, enforcing strict sinogram consistency to mitigate missing wedge artifacts. Finally, an unsupervised dual-stream mechanism bridges the simulation-to-reality gap. Experiments demonstrate NanoMorph-3D reconstructs diverse topologies with superior fidelity and speed.

Here is the plain text version optimized for arXiv's submission form. Custom macros (like \CV and \SI) have been converted to standard text/math so they render correctly on the webpage: Evaluating the fatigue life of structural steels conventionally requires mechanical testing lasting tens to hundreds of hours, making it impractical for rapid quality control. We present CV, a computer vision framework that estimates the fatigue life ($\log N_f$) of lightweight alloy steels directly from optical micrographs without physical testing.The pipeline features a seven-stage OpenCV preprocessing routine to remove artifacts, a 28-dimensional physics-informed feature extractor (quantifying crack morphology, grain structure, porosity, and texture), and a CNN regression model trained with a Gaussian negative log-likelihood (GNLL) loss to jointly predict $\log N_f$ and sample-specific uncertainty $\hatσ$.Evaluating three architectures (SE-CNN, ResNet-50, VGG-16) on a synthetic micrograph benchmark, ResNet-50 achieves $R^2 = 0.93$, RMSE = 0.18 log-cycles, and macro-F1 = 0.91. The GNLL objective reduces Expected Calibration Error by 76% compared to a mean-squared-error baseline (ECE: $0.089 \rightarrow 0.021$). Grad-CAM maps confirm the network attends to metallurgically meaningful microstructural features.Running in under 65 ms per image, the pipeline and synthetic dataset generator are open-sourced. Because validation relies entirely on synthetic micrographs, these results demonstrate methodological soundness under simulated conditions; a domain-transfer study on real field samples is the immediate next step.

Phase-field modeling provides a powerful approach for predicting microstructure evolution but becomes computationally prohibitive for multicomponent and multiphase systems over large spatial and temporal scales. This work presents an AE-GCN-LSTM surrogate framework for long-horizon forecasting of microstructure evolution in the multicomponent AlCrFeNi high-entropy alloy system containing coexisting BCC and FCC phases. A multi-head autoencoder compresses the four elemental concentration fields and phase-field order parameter into latent representations, which are formulated as graphs for learning their spatial and temporal evolution. The framework accurately forecasts microstructure evolution over horizons extending to 3,000,000 simulation timesteps. Its robustness is systematically evaluated under previously unseen conditions without retraining, fine-tuning, or parameter adaptation. These evaluations include variations in FCC precipitate size and initial position, microstructures containing one, two, and five FCC precipitates, and complex phase interactions involving precipitate merging and splitting. Although trained only on 100 x 100 computational domains containing a single nominal alloy composition, the framework is successfully transferred to larger 256 x 256 and 512 x 512 systems and to previously unseen AlCrFeNi compositions. Across the evaluated configurations, the model preserves the dominant phase morphology and compositional evolution while providing computational speedups ranging from approximately 7200 to 62300 relative to conventional phase-field simulations. These results demonstrate that latent graph-based AE-GCN-LSTM forecasting provides a scalable and computationally efficient surrogate for long-horizon simulation of multicomponent, multiphase microstructures and offers a promising foundation for high-throughput alloy design.

When computing sub/super-level-set persistent homology (PH), the effect of noise may introduce millions of (short-lived) topological generators, presenting an obstacle to both the computation of PH of large 3D images, and any analysis of PH that incorporates the number of generators. As such, it is often necessary to denoise the data before computing its PH. We analyze the PH of synthetic 3D images of porous media in the presence of spatially uncorrelated noise, and perform a comparative analysis of various topological measures (e.g. bottleneck distance, Wasserstein distance, persistence statistics and persistence images) to assess their robustness to both noise and the denoising process (i.e. adding spatially uncorrelated Gaussian noise, and denoising by either a Gaussian convolution or a machine learning approach).

Inverse design of three-dimensional porous media is central to applications in filtration, catalysis, energy storage, fuel cells, thermal management, and biomedical scaffolds, but remains challenging because many distinct pore geometries can share similar porosity or permeability while small structural changes can strongly affect transport behaviour. This paper proposes a physics-guided generative AI framework for property-targeted porous media design, combining a property-aware variational autoencoder, a conditional latent diffusion model, and an independently trained differentiable structure-to-property surrogate. The framework learns a compact, physically informative latent design space, generates porous structures conditioned on target porosity and directional permeability, and refines generated samples using property-level feedback during denoising and decoding. Experiments on procedurally generated structures and real micro-CT porous-media datasets show improved target-property matching, directional permeability control, and property correlation compared with representative property-aware variational-autoencoder and latent-diffusion baselines. The results demonstrate a scalable route towards controllable inverse design of complex porous geometries and establish a foundation for simulation-informed generative AI tools in engineering and advanced materials discovery.

Defect segmentation in additive manufacturing (AM) X-ray computed tomography (XCT) images remains challenging due to severe class imbalance and large distribution shifts across scan conditions. Although recent foundation models such as the Segment Anything Model (SAM) provide strong general-purpose segmentation priors, their natural-image pre-training transfers poorly to the AM XCT domain, where defects appear as subtle non-semantic microstructural anomalies. Moreover, adapting SAM to the AM domain is further limited by the large domain gap and scarcity of labeled real XCT data. We present XCT-SAM, a sequential parameter-efficient adaptation framework for AM XCT defect segmentation. Instead of adapting SAM directly from natural images to XCT data, we first fine-tune Conv-LoRA adapters on an alloy-microstructure dataset and subsequently transfer the adapted model to XCT images, progressively bridging the domain gap. Using Conv-LoRA adapters with rank r=2, the framework injects convolutional spatial inductive bias into SAM's backbone while training approximately 4.15M parameters and keeping over 99% of the model frozen. We evaluate XCT-SAM on out-of-distribution CycleGAN-XCT benchmarks and real-world NIST XCT scans. Across both settings, XCT-SAM consistently outperforms zero-shot SAM and other domain-adapted SAM baselines, achieving the best overall IoU and Dice scores. These results demonstrate the effectiveness of intermediate domain adaptation with parameter-efficient adapters for industrial XCT defect segmentation. The source code is publicly available at https://github.com/Mahedi-61/XCT-SAM.git

Emerging sustainable materials increasingly rely on engineered hierarchy and microstructure to achieve control of their properties and mechanical behavior. Optimizing these materials with controllable microstructures requires efficient multiscale simulations. Data-driven surrogate models for the microscale can accelerate multiscale simulations, but require large amounts of data even for a fixed microstructure. When a range of microstructures is considered, as is the case in multiscale optimization, even more data is needed to train a surrogate. To overcome this challenge, we condition a hybrid physics-data surrogate on microstructural variables using a hypernetwork. This approach enables accurate predictions of multiscale mechanical behavior for a mycelium-woodchip composite material, even when trained on small datasets. The conditioned surrogate makes multiscale simulations of functionally graded structures tractable, and we validate it against a full FE^2 simulation. We optimize a graded multiscale disk, and reduce the peak stress by 42% compared to one with a random microstructure. Then, we go one step further, conditioning the network directly on manufacturing variables that can have a complex influence on the microstructure. This is a practical route to engineer the microscale for desired macroscale behavior. This contribution highlights the benefits of microarchitectured structures and demonstrates how conditioned surrogate models enable their multiscale optimization, which will accelerate the development and design of future sustainable materials and structures.

X-ray tomography enables nondestructive characterization of material microstructures, while advances in micro-CT imaging have accelerated volumetric data acquisition and reconstruction. However, rapid interpretation remains limited by image segmentation, which often requires manual thresholding, user prompting, or material-specific model training. We present a zero-setup framework for multi-phase segmentation of synchrotron X-ray tomography data that generates interpretable masks for previously unseen datasets without user input or retraining during deployment. The framework combines a material-agnostic mask preparation strategy with a pretrained semantic segmentation network. It represents commonly occurring structural regions as background, sample, bright, dark-gray, light-gray, and porosity masks. Unlike conventional deep learning pipelines that require dataset-specific annotations and retraining, the proposed framework can be applied directly to new scans and produce diagnostic-level segmentations within minutes of reconstruction. This enables rapid assessment of scan quality, sample morphology, porosity, and attenuation variations during ongoing beamline experiments. The generated masks can later be manually refined or used to fine-tune application-specific models when greater accuracy or material-specific labeling is required. Evaluation on held-out synchrotron micro-CT images and qualitative testing on additional datasets demonstrate consistent and physically meaningful segmentations across varying samples and imaging conditions. The framework also substantially outperforms conventional intensity-based thresholding. By connecting high-speed reconstruction with immediate interpretation, the approach supports near-real-time beamline feedback and scalable AI-assisted scientific imaging workflows.

High-resolution satellite imagery is critical for observing fine-scale cloud structures that inform weather modification strategies like cloud seeding for rain-enhancement. However, the spatial resolution of current geostationary and polar-orbiting satellites is often insufficient for capturing small cloud features. Current super-resolution methodologies are suited for natural images and, therefore, struggle to generalize to satellite-captured spectral images of cloud cover. To address this, we propose a two-stage diffusion-based super-resolution framework to enhance the resolution of multi-spectral cloud microstructures by a factor of $4\times$. Specifically, we use inverse diffusion to recover the high resolution properties from low resolution. Stage 1 utilizes real-world paired data to learn robust degradation handling and inter-sensor alignment, while Stage 2 employs a self-supervised internal downgrading of high resolution data to refine structural learning and texture synthesis. Our approach outperforms the state-of-the-art transformer and diffusion-based baselines in both reconstruction accuracy and visual quality. We demonstrate that the two-stage method better captures fine cloud microstructures (e.g. convective turrets and cloud gaps) that are crucial for effective cloud seeding decisions. Ablation studies confirm the complementary benefits of the two stages: Stage 1 excels in coarse structural fidelity, while Stage 2 contributes enhanced detail and realism. These results highlight a practical path toward improving cloud microphysics analysis and as a step towards utilizing AI for climate and sustainability. Our code and models are publicly available at: https://github.com/hananshafi/superresolution-cloud-microphysics.

Grain growth is governed by the reduction in grain boundary energy and exhibits well-established statistical scaling laws. Developing data-driven surrogates that preserve these physical invariants while remaining computationally scalable remains challenging, especially in 3D. We present 3D-PRIMME (Physics-Regulated Interpretable Machine Learning for Microstructure Evolution) for learning three-dimensional grain growth dynamics. The model is trained using only two consecutive time steps yet accurately reproduces the linear coarsening law and preserves topological statistics over extended time scales. Despite being trained on a $100^3$ grid points with 512 grains, the learned evolution operator is applied to domains up to $1024^3$ grid points with 550000 grains without retraining, maintaining consistent kinetics and grain topology across orders-of-magnitude increases in system size. These results demonstrate that 3D-PRIMME learns a scale-independent and temporally stable local evolution rule, enabling efficient and robust large-scale surrogate prediction of 3D microstructure evolution.

This study presents a conditional Generative Adversarial Network (cGAN) framework for generating 3D porous media volumes with controlled porosity, trained exclusively on 2D thin section images. The key innovation lies in combining property-conditioned generation with 2D-to-3D reconstruction, eliminating the need for expensive 3D training data while maintaining control over petrophysical properties. The framework employs a hybrid architecture with a 3D generator and 2D discriminator, where multi-axis slice extraction enables learning 3D-consistent structures from 2D training data. Porosity labels are extracted using an Enhanced U-Net segmentation model. The methodology was demonstrated on two carbonate samples with different lithologies: dolomite-anhydrite and pure dolomite. Results show that the framework successfully generates realistic 3D volumes capturing lithological features such as anhydrite inclusions and fine crystalline textures. Porosity control achieved an $R^2$ of 0.93, with mean absolute errors of 0.019 and 0.010 for the heterogeneous and homogeneous samples, respectively.

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

Short-fiber thermoplastic (SFT) composites are increasingly employed in lightweight aerospace and automotive structures owing to their favorable strength-to-weight ratio, high production rates, and recyclability. Unlike continuous-fiber systems, the mechanical response of SFTs is governed by mesoscale interactions among fiber orientation, spatial clustering, and manufacturing-induced porosity. These features exhibit significant spatial variability in manufactured components and influence stiffness, damage initiation, and nonlinear deformation. Although mesoscale finite element (FE) models can resolve such heterogeneity, their application to realistic three-dimensional microstructures remains computationally intractable. A data-driven surrogate framework is proposed to predict the mechanical behavior of additively manufactured, compression-molded (AM-CM) SFTs. Microstructures reconstructed from micro-computed tomography data were discretized into Voronoi-based cells representing distinct fiber-interaction neighborhoods. Each cell was homogenized via nonlinear FE simulations incorporating matrix damage, and the resulting stress-strain responses trained a hybrid Graph Neural Network-Long Short-Term Memory (GNN-LSTM) architecture encoding microstructural topology and history-dependent mechanical evolution. The surrogate accurately predicts stiffness and stress-strain behavior of unseen microstructures, achieving $R^2\approx 0.98$ relative to high-fidelity FE simulations with over two orders-of-magnitude reduction in computational cost. Coupling the framework with experimentally calibrated damage laws demonstrates that fiber orientation, clustering, and porosity collectively govern local effective stiffness. The approach provides a physics-informed, data-efficient pathway to identify mechanically weak microstructural cells and accelerate digital-twin development for SFT components.

Piezoelectric composites are widely used in sensors, actuators, transducers, and energy-harvesting devices because their effective electromechanical performance can be tailored by combining constituent phases and microstructural architecture. However, conventional computational homogenization based on direct numerical simulation (DNS) is computationally expensive, particularly for multiscale simulations and material design tasks that require repeated homogenization analyses. To address this limitation, this work proposes a piezoelectric deep material network (PDMN) to efficiently homogenize two-phase piezoelectric composites. The proposed framework embeds the governing electromechanical homogenization relations directly into the network architecture, yielding a physics-informed, semi-analytical surrogate that explicitly captures the two-way coupling between the mechanical and electrical fields across constituent phases. The network is trained offline on linear electroelastic datasets and, through a fully coupled Newton--Raphson solution with a consistent electromechanical tangent, subsequently used for efficient online prediction under broader constitutive settings, including nonlinear electroelasticity and history-dependent responses. The framework is validated on two-phase composites of polyvinylidene fluoride (PVDF) and lithium niobate (LiNbO$_3$) with reversed phase arrangements under nonlinear electroelastic loading, and on a viscoelastic--piezoelectric composite exhibiting coupled stress relaxation. Numerical examples show that the proposed PDMN achieves high predictive accuracy while reducing the computational cost by more than three orders of magnitude compared with DNS. The proposed framework, therefore, provides an efficient and reliable surrogate for the multiscale analysis and design of piezoelectric composites.

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

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

We develop QCPIKAN, the first quantum-classical physics-informed Kolmogorov-Arnold network designed to solve partial differential equations (PDEs). Built upon Chebyshev-polynomial KAN layers and parameterized quantum circuits, this hybrid framework embeds physical constraints into the training loss to enforce physical consistency. Our theoretical investigations grounded in approximation theory prove that this design accelerates high-frequency error convergence to an exponential rate and effectively mitigates numerical dispersion. We validate the framework across three typical seepage scenarios in porous media, including single-phase flow, component transport and two-phase flow. Compared with existing quantum-classical physics-informed neural networks, QCPIKAN achieves superior performance in global prediction accuracy, local error control, dynamic evolution tracking and displacement front localization. This work provides a robust and efficient alternative for solving complex PDEs.

Additive manufacturing process optimization requires precise parameter control to minimize defects such as porosity. Traditional reinforcement learning (RL) approaches using discrete action spaces suffer from slow convergence and susceptibility to local optima, limiting their effectiveness for high-precision manufacturing tasks. This study addresses these limitations by employing a continuous action space combined with a novel architecture that integrates a multi-head attention mechanism with the Soft Actor-Critic (SAC) algorithm. The attention-based feature extractor enhances the agent's ability to capture subtle variations in low-dimensional input features, enabling more effective exploration-exploitation balance for navigating value spaces with local minima. We validate our approach on porosity prediction and process parameter optimization in laser powder bed fusion, demonstrating faster convergence and higher final reward values compared to standard RL methods including DQN, PPO, TD3, and vanilla SAC. The proposed methodology achieves a convergence value of 322.79 within 14 episodes, outperforming existing approaches while maintaining stability throughout training.

Current machine learning models commonly require large and well-annotated datasets. However, the annotation process often becomes a bottleneck, with increased complexity leading to higher chances of human errors. Within this context, our goal in this paper is to leverage unsupervised algorithms to improve data annotation efficiency for complex semantic segmentation problems in industrial materials science. Previous research has quantified labeling time and others explored unsupervised methods. However, to the best of our knowledge, this is the first study to quantify how much unsupervised algorithms accelerate the labeling process. We aim to validate the extent to which this laborious process can be accelerated, focusing on semantic segmentation tasks that involve annotating each pixel of high-resolution images, such as the microstructure characterization challenge in materials science. Specifically, we demonstrate that by using unsupervised computer vision algorithms, the time required for the labeling process can be reduced from 170 hours to 37 hours, achieving an approximate reduction of 78%. The dataset we work with includes large images of dimensions 1280x959 and 960x703, which further increases the complexity of the annotation task. Despite these challenges, we create and share the largest public steel microstructure segmentation dataset to date, available under MIT License with permanent DOI, contributing a fully annotated, high-resolution dataset to the field. Additionally, this is the first work to compare the labeling time from scratch (a common approach in previous studies) to the labeling time when using these unsupervised algorithms as a pre-annotation step. Furthermore, we provide a Deep Learning model trained on this dataset, validated by field experts, and deployed in an industrial setting, serving as an initial benchmark for this public dataset.

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

Machine Learning (ML) models for grain growth prediction are typically trained on idealized synthetic data, yet practical applications require generalization to conditions outside the training distribution. This study evaluated the Out-Of-Distribution (OOD) generalization capability of the trained model from our previous study across three test cases, including experimental microstructures, microstructures characterized by a bimodal grain size distribution, and abnormal grain growth. To further probe whether physics-informed architectural design could improve robustness under these different conditions, a boundary-masked attention mechanism was proposed specifically for grain growth, constraining attention to grain boundary pixels. Both the baseline and the proposed physics-informed attention model were evaluated without retraining or fine-tuning on the OOD data. Both models successfully generalized to all three test cases, yet the boundary-masked attention mechanism provided substantial improvements, with the most notable gains for microstructures characterized by a bimodal grain size distribution, where Structural Similarity Index Measure (SSIM) improved from \num{0.6221} to \num{0.7609} and mean grain size ($\overline{R}$) error decreased from \SI{8.75}{\percent} to \SI{3.57}{\percent}. The attention heatmap analysis revealed that the boundary-masked attention model learned to concentrate attention on large grain boundaries in a manner consistent with curvature-driven grain growth physics, emerging from training without being explicitly encoded into the architecture. These results indicate that models trained on synthetic data can generalize to diverse OOD conditions without retraining, and that physics-informed attention may improve accuracy when the boundary morphology matches the training domain.

Machine learning is increasingly applied to accelerate the discovery of novel materials by exploring large compositional and structural design spaces. Yet, the scarcity of high-quality data and the frequent need for out-of-distribution prediction introduce substantial uncertainty, making the assessment of model reliability essential. In this work, we investigate uncertainty quantification as a means to evaluate model confidence in the context of permanent magnet research. In a first study, we benchmark classical and modern machine learning models for predicting intrinsic magnetic properties, focusing on the quality of their uncertainty estimates. We apply Gaussian negative log-likelihood loss and dropout-based Bayesian approximation as practical strategies for estimating predictive uncertainty. In a second study, we transfer these architectural features for uncertainty estimation to a more complex task: predicting coercivity from microstructural information using a graph neural network. Together, these studies demonstrate that uncertainty quantification not only enhances the trustworthiness of predictions but is also transferable across different modeling tasks.

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

Reconstructing local stress fields in heterogeneous microstructures under non-linear, history-dependent loading remains a major computational bottleneck in multi-scale simulations. We propose a coupled LSTM-GNN framework that links the temporal and spatial aspects of local stress field reconstruction. A Long Short-Term Memory network encodes macroscopic stress-strain sequences into a compact hidden state that captures the path-dependent constitutive response, while a physics-informed Graph Neural Network reconstructs the spatially-resolved stress field at each time step. We introduce a relative weighting strategy with linear warm-up to balance the data-driven reconstruction loss and a discrete divergence-based equilibrium penalty. This resolves the scale mismatch that prevents fixed-weight formulations from converging in the elasto-plastic regime. The model is trained on 10,000 non-proportional loading paths applied to a periodic plate-with-a-hole microstructure and von Mises elasto-plasticity. The model achieves three orders of magnitude speedup over finite element simulations and generalizes to loading sequences twice the training length, with 1.9% cumulative error. Because the graph relies on mesh connectivity instead of the specific element type, one trained surrogate can be applied directly without retraining to meshes with different element types and to both coarser and finer resolutions, while in all cases reproducing the high-fidelity quad-element FE field used during training. Indeed, the message passing characteristics inherent to GNN and MeshGraphNet architecture render the model mesh-agnostic. Analysis of the LSTM hidden states suggests a low-dimensional structure related to the internal state variables of the constitutive model.

The spatiotemporal evolution of many physical, chemical, and biological systems is described by nonlinear partial differential equations (PDEs). Recently, deep neural network-based surrogate models have emerged as efficient alternatives to computationally expensive numerical PDE solvers. In this work, we propose a physics-constrained deep neural network as a surrogate model to learn the microstructural evolution of a binary mixture, in which conservation of the order parameter is imposed directly on the network output as a hard constraint. We train the model to accurately predict the time-evolution of phase separation in binary mixtures governed by the Cahn-Hilliard equation. We show that predictions from our trained surrogate model remain stable and accurate over long-time rollouts for both critical and off-critical mixtures and preserve the mixture composition throughout evolution. In contrast, a variant in which conservation is enforced only via a penalty term in the loss function drifts away from the initial composition and significantly loses predictive accuracy over the same rollout. This establishes that the hard constraint is essential for long-time stability and order parameter conservation. We also show that our model accurately captures the growth of domain size and is consistent with the Lifshitz-Slyozov domain-growth law. These results demonstrate the effectiveness of the proposed framework for modeling systems with conserved kinetics, and the construction extends directly to other systems with conserved quantities.

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.

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

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

Diffusion MRI enables non-invasive probing of tissue microstructure, but accurate parameter estimation is challenged by noise-related effects. In supervised machine learning frameworks trained on simulated data, discrepancies between the noise characteristics of simulated and acquired signals introduce a form of covariate shift, whereby the input signal distribution differs between training and inference. We investigated the impact of this mismatch on microstructure parameter estimation and propose a realistic noise synthesis (RNS) framework to mitigate it. RNS incorporates both the Rician expectation and the effective post-processing noise variance into simulated training signals. The Rician expectation was modelled using a noise standard deviation estimated with MPPCA, while the effective standard deviation was derived from spherical harmonic residuals of preprocessed data. The method was evaluated using the cylinder-zeppelin and the SANDI models on simulated datasets across multiple SNR levels and on in vivo diffusion data with repeated acquisitions. Sensitivity to noise misestimation was also assessed. Ignoring magnitude-induced noise effects during training produced systematic, SNR-dependent parameter bias, particularly at low SNR. Incorporating the Rician expectation substantially reduced bias to the level of noise-aware nonlinear least-squares fitting. Modelling the effective standard deviation further improved precision. Performance was largely independent of regression architecture but sensitive to accurate noise estimation. These findings demonstrate that realistic noise modelling in simulated training data mitigates signal-domain covariate shift and is essential for unbiased supervised microstructure estimation, particularly in low-SNR regimes associated with high b-values or high spatial resolution.

Data-driven surrogate models are an alternative to numerical homogenization of heterogeneous materials. In this contribution, a supervised learning approach is presented for predicting effective Lamé parameters of hyperelastic composites from low-dimensional microstructural descriptors. The data set is based on previously published numerical homogenization results for ensembles of two-phase stochastic microstructures generated by planar Boolean models, covering variations of inclusion shape, phase contrast, and area fraction; see Brändel, Brands, Maike, Rheinbach, Schröder, Schwarz and Stoyan (2022). A neural network is trained on combinations of scalar and curve-valued statistical descriptors, including the area fraction, a derived scalar shape descriptor $τ$, the two-point correlation function $S_2(r)$, and the lineal-path function $\ell(z)$. Additional data representing limiting cases of the parameter space are incorporated to stabilize training and improve extrapolation behavior. The surrogate is evaluated by leave-one-grain-type-out cross-validation in order to assess generalization to unseen grain geometries. Numerical results demonstrate that additional descriptors can reduce relative errors. A predictor trained with $τ$ and $S_2(r)$ provides a compact representation with good quantitative accuracy and regular dense response behavior. Adding the lineal-path function $\ell(z)$ further reduces the error at the available data points, indicating that it is a promising additional descriptor; however, dense post-training response evaluations show that improved pointwise accuracy does not automatically guarantee physically admissible behavior between sampled parameter values. This motivates future work on physically constrained surrogate models, loss formulations, bounded output parametrizations, and a more systematic representation of curve-valued geometric descriptors.

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

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.

We present a probabilistic modeling framework for incorporating small-scale spatial heterogeneity into macroscopic descriptions of material behavior for polycrystalline metallic materials. Spatially heterogeneous material state fields are represented using probability density functions (PDFs), providing a principled statistical description of microstructural variability and state evolution across different computational polycrystalline realizations. The framework is built on the inverse identification of a probabilistic transport model, formulated as a Liouville equation with an unknown drift term. To enable accurate, stable, and interpretable inference of this drift field in high-dimensional, transport-dominated settings, we develop a Separable Probability Learning Technique via Physics-Informed Neural Networks (SPLIT-PINN). This method incorporates a marginal-correction drift decomposition, orthogonality constraints, and residual-based adaptive training to enhance well-posedness, numerical stability, and physical consistency without imposing restrictive parametric assumptions. Using SPLIT-PINN, the drift field governing the temporal evolution of joint state PDFs is inferred directly from data. After benchmark validation, the framework is applied to physical computational datasets describing the evolution of polycrystalline microstructural states, including von Mises stress, dislocation density, and equivalent plastic strain rate. The learned Liouville model, trained on a single dataset, is subsequently used in forward predictions of the temporal evolution of joint and marginal PDFs for multiple unseen polycrystal realizations. Quantitative comparisons with reference PDFs demonstrate that the proposed framework yields accurate and robust probabilistic predictions and generalizes effectively across datasets.

Accurate simulation of fluid flow in porous media is challenging due to complex pore-space geometries and the computational cost of solving the Navier-Stokes equations. This difficulty is particularly important when repeated simulations are required, as standard numerical solvers may converge slowly in intricate porous domains. We present a neural-network-based framework for predicting pore-scale velocity fields directly from sample geometry. The method uses a convolutional encoder-decoder architecture with skip connections to preserve spatial detail while extracting multi-scale features. Physical consistency is encouraged through a custom loss function combining velocity reconstruction with incompressibility, no-flow conditions inside solids, periodicity constraints, and agreement with the global tortuosity index. We analyze the influence of the corresponding loss weights and quantify the contribution of individual loss components to prediction accuracy. Several CNN backbones are evaluated to identify architectures providing accurate and robust predictions. The generalization ability of the trained model is tested on samples outside the training distribution, including changes in obstacle geometry, boundary conditions, porosity, and realistic porous structures. Finally, we demonstrate a practical use of the predicted velocity fields as initial conditions for Lattice-Boltzmann simulations. This warm-start strategy accelerates solver convergence, reducing the number of iterations in over 90% of tested cases.

Flow in porous media is difficult to address using standard analytical or numerical methods due to its complexity. However, since synthetic representations of porous media are easy to produce and data from physical experiments are becoming more widely available, the problem is well-suited to studies that include machine learning (ML) techniques. We discuss a number of features that can be extracted from such data, and their utility as input variables into a standard ML algorithm. These features include structural measures describing the geometry of the porous media, topological measures describing the connectivity, and network measures obtained by modeling the porous media as simplified pore networks. These features enable the prediction of the permeability of the considered (synthetic) porous materials using ML techniques that also leverage the separately computed exact permeability (ground truth). Comparing results obtained using different input variables helps develop a better understanding of the utility of various measures for predicting permeability based on the porous media structure. We show, in particular, that topological data analysis (TDA) provides a useful set of features that can be easily combined with ML to yield meaningful results.

Clinical application of high-resolution diffusion MRI is hindered by hardware limitations and prohibitive scan times, motivating computational super-resolution. This study investigates the efficacy of a feature-based loss function in preserving diffusion signal consistency in deep learning super-resolution. Using 7T data from the human connectome project to generate pairs of low- and high-resolution diffusion weighted images (DWI), we trained UNets for 2D super-resolution. Ablation and isolation studies evaluated different VGG16-layers for feature-based losses against an image-based L1 baseline. Deeper layers and combinations thereof resulted in grid-like artifacts in super-resolution DWIs, which persisted in diffusion parameters like quantitative and fractional anisotropy. No such artifacts were present when using the shallowest layer. Downstream analysis for this layer showed great consistency with the ground truth, even for 9-fold super-resolution. Image SNR and used VGG16-layer depths modulated artifact appearance and severity, mandating careful selection of contributing layers for application in and beyond diffusion MRI.

Multiphoton photoreduction enables high-fidelity fabrication of complex 3D microstructures, yet reliable process-structure-property (PSP) prediction remains difficult because the available data are sparse, heterogeneous, and interaction-dominated. In this regime, conventional feature-vector models are statistically underdetermined, making them prone to spurious correlations, poor regime transfer, and unstable post hoc explanations, whereas mechanistic pipelines depend on calibrated submodels that are rarely available during early process development. We present PSP-HDC, a graph-structured hyperdimensional computing framework that encodes a directed PSP graph as an internal prior for representation, inference, and explanation. A trainable scalar-to-hypervector encoder learns parameter-specific embeddings on a fixed hyperdimensional basis to accommodate heterogeneous scales and noise. Sample representations are then composed through graph-aligned binding and bundling along directed PSP dependencies, and prediction is performed by associative-memory retrieval against class prototypes. Because the same prototype memories support both decision making and attribution, PSP-HDC provides intrinsic explanations at the parameter, group, and within-group levels, while memory alignment and separation quantify prototype formation during training. On sheet-resistance regime prediction for the 3D platform, PSP-HDC achieves an accuracy of 0.910 +/- 0.077 over 1000 random splits and 0.896 under process-fold generalization, outperforming strong baselines.

In this work, a data-driven framework based on Phase-Field simulations data is proposed to highlight the capabilities of neural networks to ensure accurate low dimensionality reduction of simulated microstructural images and to provide time-series analysis. The dataset was indeed constructed from high-fidelity Phase-Field simulations. Analyses demonstrated that the association of auto-encoder neural networks and principal component analyses leads to ensure efficient and significant dimensionality reduction: 1/196 of reduction ratio with more than 80% of accuracy. These findings give insight to apply analyses on data from the latent dimension. Application of Long Short Term Memory (LSTM) neural networks showed the possibility of making next frame predictions; that makes possible the acceleration of Phase-Field simulation without the need of high computing resources. We discussed the application of such a framework on various areas of research. Different methods are proposed from the conducted analyses, in order to ensure dimensionality reduction, including auto-encoders, principal component analysis and Artificial Neural Networks, and time-series analysis, including LSTM and Gated Recurrent Unit (GRU).

Diffusion-based voxel prior modelling is challenging for the reconstruction of large-scale 3D porous microstructures. Due to the demanding requirements for simultaneously modelling both the continuous pore morphology and the discrete pore-throat topology, the diffusion models require fully observed CT scans to provide topology-faithful priors, which results in an inherent trade-off among throughput, topological fidelity, and field of view in practical industrial applications. We propose GeoTopoDiff, a graph diffusion-based framework for reconstructing 3D porous microstructures from sparse CT slices. GeoTopoDiff transfers the learning of diffusion priors from a voxel-based space to a mixed graph state space, which simultaneously encompasses continuous pore geometry and discrete pore-throat topology. A topology-aware partial graph prior from sparsely observed CT slices is introduced to constrain the reverse denoising process. Experiments on anisotropic PTFE and Fontainebleau sandstone show that GeoTopoDiff reduces morphology-related errors by 19.8% and topology-sensitive transport errors by 36.5% on average. Our findings suggest that the mixed graph state space promotes the diffusion denoising process to reduce posterior uncertainty under a sparse observations. All models and code have been made publicly available to facilitate the exploration of diffusion models in the field of 3D porous microstructures simulation.

The lack of analytical models describing diffusion time dependence at intermediate time scales in complex tissue microstructure limits the accurate quantification of extracellular diffusivity and tissue microstructure. We introduce TRACED, a biophysical model that incorporates diffusion time dependence in cell distributions to quantify pathologically-relevant properties in solid tumors. Neural networks were trained on Monte Carlo diffusion simulations using sphere distribution-based geometries to enable the rapid computation of time-dependent diffusion MRI signals in cell populations of variable cell size. Model sensitivity and fit performance were assessed via simulation. Diffusion data from eight mixed-grade glioma patients was fitted using the TRACED model. Data fitting was performed using a novel physics-informed transfer learning pipeline, Sim2PINN. In two patients, cell size measurements were compared directly with image-localized histology. Simulation results indicate improved parameter estimation compared to the simple two-compartment model. TRACED enabled the simultaneous in vivo quantification of intracellular volume fraction, cell size distribution, extracellular intrinsic diffusivity, and tortuosity in glioma patients. Neural network implementations of diffusion time-dependence and tortuosity showed behavior consistent with coarse-graining and effective medium theory, respectively. Future work will explore the clinical utility of TRACED parameters in additional patients.

Shallow nanoindentation enables mechanical characterization of thin films, individual phases, and other volume-constrained materials, but the measured hardness is inflated by the indentation size effect (ISE). Classical corrections such as Nix-Gao require a deep linear regime and fail when only shallow measurements are accessible. We present a data-efficient workflow that recovers a high-load reference hardness directly from shallow, size-affected indentation data. Over 700 indentations on three certified steel reference blocks (2-6.5 GPa) were expanded by physics-guided augmentation and used to train conventional regressors (Ridge, Random Forest, XGBoost, neural networks) and a physics-constrained neural network (PCNN) that reconstructs hardness through the bounded form H_ref = H_app/sqrt(1+q), with the signed correction q learned from dimensionless contact-mechanics descriptors (P_max/S^2, W_p/W_tot, H/E_r). On a quarantined fourth steel tested at loads offset from the training schedule, only the constrained formulation generalized: the dimensionless-input PCNN achieved RMSE = 0.372 GPa and MAPE = 5.2%, and remained stable beyond the training load range, where tree-based models failed structurally. Ablation attributed this robustness to the bounded reconstruction and a load-independence regularizer. Deliberate application to fused silica produced systematic failure, delimiting the method to dislocation-mediated crystalline plasticity. A few hundred laboratory indentations thus suffice to train a physically constrained ISE correction operating on single shallow indentations, offering a template for materials lacking analytical size-effect models.

This study presents an unsupervised machine learning workflow for electrofacies analysis in the offshore Keta Basin, Ghana, where core data are scarce. Six standard wireline logs from Well~C were analysed over a depth interval comprising approximately $11{,}195$ samples. K-means clustering was applied in multivariate log space, with the clustering structure evaluated using inertia and silhouette diagnostics. Four clusters were identified, supported by an average silhouette coefficient of approximately $0.50$, indicating moderate but meaningful separation. The resulting electrofacies exhibit systematic, depth-continuous patterns associated with variations in clay content, porosity, and rock framework properties, forming a geological continuum from shale-dominated to cleaner sandstone-dominated units. The results demonstrate that log-only, unsupervised clustering supported by quantitative metrics provides a robust and reproducible framework for subsurface characterisation. The proposed workflow offers a practical tool for early-stage formation evaluation in frontier offshore basins and a foundation for future integrated studies.

Reliable segmentation of multiphase pore-scale X-ray images of rocks is necessary to quantify fluid saturation, connectivity, and interfacial geometry. However, current 3D segmentation methods are typically dataset-specific, requiring retraining or extensive fine-tuning whenever rock type, fluid pattern, scanner, or acquisition conditions change. Foundation models such as the Segment Anything Model (SAM) provide strong 2D boundary priors, but they are not directly applicable to 3D data. We present SAMamba3D, a parameter-efficient framework that adapts a largely frozen SAM encoder to generalizable 3D pore-scale segmentation by coupling it with Mamba-based volumetric context modeling and progressive cross-scale feature interaction. For sandstone and carbonate datasets, with different fluids, wettability, and scanning conditions, SAMamba3D matches or outperforms current 3D baselines while reducing the need for case-specific retraining. The resulting segmented images preserve physically meaningful descriptors, including fluid saturation, connectivity, and interface morphology, enabling more reliable and rapid analysis of large 3D multiphase images.

Limit order books can transition rapidly from stable to stressed conditions, yet standard early-warning signals such as order flow imbalance and short-term volatility are inherently reactive. We formalise this limitation via a three-regime causal data-generating process (stable $\to$ latent build-up $\to$ stress) in which a latent deterioration phase creates a prediction window prior to observable stress. Under mild assumptions on temporal drift and regime persistence, we establish identifiability of the latent build-up regime and derive guarantees for strictly positive expected lead-time and non-trivial probability of early detection. We propose a trigger-based detector combining MAX aggregation of complementary signal channels, a rising-edge condition, and adaptive thresholding. Across 200 simulations, the method achieves mean lead-time $+18.6 \pm 3.2$ timesteps with perfect precision and moderate coverage, outperforming classical change-point and microstructure baselines. A preliminary application to one week of BTC/USDT order book data shows consistent positive lead-times while baselines remain reactive. Results degrade in low signal-to-noise and short build-up regimes, consistent with theory.

This paper presents the hybrid solver for a $CO_2$ sequestration problem. The solver uses the IGA-ADS (IsoGeometric Analysis Alternating Directions solver) to compute the saturation scalar field update using the explicit method, and CRVPINN (Collocation-based Robust Variational Physics Informed Neural Networks solver) to compute the pressure scalar field. The study focuses on simulating the physical behavior of $CO_2$ in porous structures, excluding chemical reactions. The mathematical model is based on Darcy's Law. The CRVPINN is pretrained on the initial pressure configuration, and the time step pressure updates require only 100 iterations of the Adam method per time step. We compare our hybrid IGA-ADS solver, coupled with the CRVPINN method, with a baseline of the IGA-ADS solver coupled with the MUMPS direct solver. Our hybrid solver is over 3 times faster on a single computational node from the ARES cluster of ACK CYFRONET. Future work includes extensive testing, inverse problem solving, and potential application to $H_2$ storage problems.

Extracting standardized metallurgical metrics from microscopy images remains challenging due to complex grain morphology and the data demands of supervised segmentation. To bridge foundational computer vision with practical metallurgical evaluation, we propose an automated pipeline for dense instance segmentation and grain size estimation that adapts Cellpose-SAM to microstructures and integrates its topology-aware gradient tracking with an ASTM E112 Jeffries planimetric module. We systematically benchmark this pipeline against a classical convolutional network (U-Net), an adaptive-prompting vision foundation model (MatSAM) and a contemporary vision-language model (Qwen2.5-VL-7B). Our evaluations reveal that while the out-of-the-box vision-language model struggles with the localized spatial reasoning required for dense microscopic counting and MatSAM suffers from over-segmentation despite its domain-specific prompt generation, our adapted pipeline successfully maintains topological separation. Furthermore, experiments across progressively reduced training splits demonstrate exceptional few-shot scalability; utilizing only two training samples, the proposed system predicts the ASTM grain size number (G) with a mean absolute percentage error (MAPE) as low as 1.50%, while robustness testing across varying target grain counts empirically validates the ASTM 50-grain sampling minimum. These results highlight the efficacy of application-level foundation model integration for highly accurate, automated materials characterization. Our project repository is available at https://github.com/mueez-overflow/ASTM-Grain-Size-Estimator.

Tristructural isotropic (TRISO)-coated particle fuels undergo dimensional changes and chemical reactions during high-temperature neutron irradiation. Post-irradiation materialography helps understand processes that impact fuel performance, such as coating integrity and fission product retention. Conventionally, experts manually evaluate features in thousands of cross sections of sub-mm-sized samples, which is tedious and subjective. In this work, we propose UA-Net, a deep learning framework that segments five characteristic regions of TRISO fuel micrographs and generates an uncertainty map for predictions. The model uses a multi-stage pretraining strategy, starting with general image representations learned from ImageNet, followed by fine-tuning on TRISO micrographs from various irradiation experiments and AGR-5/6/7 particle cross sections. A meta-model for uncertainty prediction is integrated to identify small defects in TRISO images. UA-Net was evaluated on a test set of 102 images, achieving mean Intersection over Union (mIoU) and mean Precision (mP) of 95.5% and 97.3%, respectively. The meta-model achieved a specificity of 91.8% and sensitivity of 93.5%, demonstrating strong performance in detecting misclassifications. The model was also applied to new TRISO images for qualitative evaluation, showing high accuracy in extracting layer regions.

Modelling rock-fluid interaction requires solving a set of partial differential equations (PDEs) to predict the flow behaviour and the reactions of the fluid with the rock on the interfaces. Conventional high-fidelity numerical models require a high resolution to obtain reliable results, resulting in huge computational expense. This restricts the applicability of these models for multi-query problems, such as uncertainty quantification and optimisation, which require running numerous scenarios. As a cheaper alternative to high-fidelity models, this work develops eight surrogate models for predicting the fluid flow in porous media. Four of these are reduced-order models (ROM) based on one neural network for compression and another for prediction. The other four are single neural networks with the property of grid-size invariance; a term which we use to refer to image-to-image models that are capable of inferring on computational domains that are larger than those used during training. In addition to the novel grid-size-invariant framework for surrogate models, we compare the predictive performance of UNet and UNet++ architectures, and demonstrate that UNet++ outperforms UNet for surrogate models. Furthermore, we show that the grid-size-invariant approach is a reliable way to reduce memory consumption during training, resulting in good correlation between predicted and ground-truth values and outperforming the ROMs analysed. The application analysed is particularly challenging because fluid-induced rock dissolution results in a non-static solid field and, consequently, it cannot be used to help in adjustments of the future prediction.

X-Ray Computed Tomography (XCT) is a compelling tool in experimental mechanics, capable of non-destructively extracting information pertaining to the internal morphology of materials. For materials with random heterogeneous morphology such as concrete, such information is of particular relevance since it allows for studies of morphology-related behaviour and for predictive modelling. Nevertheless, XCT images require semantic segmentation for practical usage. Here, concrete poses a unique challenge due to the similar X-ray attenuation coefficients of aggregates and mortar, which result in low contrast between the two phases in the ensuing XCT images. As such, purely intensity-dependent semantic segmentation tools remain unfeasible. While vision transformers (ViTs) and convolutional neural networks (CNNs) are proven techniques for semantic segmentation in such challenging cases, they typically require labelled training data, which is often unavailable for concrete or resource-intensive to obtain, thereby limiting their relevance. To address this challenge, a self-annotation technique is presented here that leverages superpixel algorithms to identify perceptually similar local regions in an image and relates them to the global context by utilizing the receptive field of a CNN-based model. This enables the model to learn a global-local relationship in the images and facilitates the identification of semantically similar structures. When evaluated against manually annotated ground truth on out-of-distribution data, the proposed methodology consistently outperformed direct greyscale thresholding across all pertinent metrics, demonstrating improved discernibility between aggregates and mortar, and providing the most favourable balance of sensitivity and precision for aggregate-phase identification.

Carbonate reservoirs offer significant capacity for subsurface carbon storage, oil production, and underground hydrogen storage. X-ray computed tomography (X-ray CT) coupled with numerical simulations is commonly used to investigate the multiphase flow behaviors in carbonate rocks. Carbonates exhibit pore size distribution across scales, hindering the comprehensive investigation with conventional X-ray CT images. Imaging samples at both macro and micro-scales (multi-scale imaging) proved to be a viable option in this context. However, multi-scale imaging faces two key limitations: the trade-off between field of view and voxel size necessitates resource-intensive imaging, while multi-scale multi-physics numerical simulations on resulting digital models incur prohibitive computational costs. To address these challenges, we propose a machine learning-enhanced data assimilation framework that leverages experimental drainage relative permeability measurements to achieve efficient characterization of micro-scale structures, delivering a data-driven solution toward a high-fidelity multiscale digital rock modeling. We train a dense neural network (DNN) as a proxy to a multi-scale pore network simulator and couple it with an ensemble smoother with multiple data assimilation (ESMDA) algorithm. DNN-ESMDA framework simultaneously infers the CO2-brine drainage relative permeability of microporosity phases with associated uncertainty estimation, revealing the relative importance of each rock phase and guiding future characterization. Our DNN-ESMDA framework achieves a computational speedup, reducing inference time from thousands of hours to seconds compared with the usage of conventional multiscale numerical simulation. Given this computational efficiency and applicability, the machine learning-enhanced ESMDA framework presents a generalizable approach for characterizing multiscale carbonate rocks.

X-ray micro-computed tomography (micro-CT) provides non-destructive three-dimensional (3D) imaging of porous material microstructures. In situ experiments, including mechanical loading and reactive transport, increasingly require dynamic four-dimensional (4D) imaging with volumes repeatedly acquired during experiments. However, rapid acquisition typically requires fewer projections, shorter exposures, or reduced fields of view, producing reconstructions with noise, blur, and artifacts that obscure pores, microcracks, and interfaces. To address this challenge, this study introduces InSituRes, a physics-informed same-grid volumetric enhancement framework for fast dynamic X-ray micro-CT imaging of temporally evolving materials. InSituRes maps fast-acquisition volumes to higher-quality long-acquisition reconstructions using paired scans of the same specimens. The model integrates 3D convolutional feature extraction with slice-wise transformer attention to capture local and broader in-plane context. A learnable forward degradation model approximates rapid acquisition effects, including spatial blurring, intensity scaling differences, and signal-dependent noise. During training, reconstructed volumes should match high-quality reference scans and reproduce observed fast acquisition data after propagation through the forward model, imposing a physics-guided consistency constraint. Experiments on unseen micro-CT datasets demonstrate improved reconstruction fidelity and enhanced visibility of fine microstructural features relative to conventional interpolation and learning-based enhancement approaches. The framework supports quantitative interpretation of fast 4D X-ray micro-CT scans of evolving materials.

Quantitative microstructural characterization is fundamental to materials science, and electron micrographs (EMs) provide indispensable high-resolution insights. However, progress in deep learning-based analysis of EMs has been hampered by the scarcity of large-scale, expert-annotated public datasets. To address this issue, we introduce EM3M, a large-scale and multimodal dataset for instance-level understanding of EMs. EM3M comprises 5,091 high-quality EMs, approximately 3 million instance segmentation annotations, and image-level textual descriptions with disentangled attributes. The dataset is constructed through a rigorous multi-stage curation and validation pipeline, with comprehensive statistical analyses to ensure reliability and reproducibility. Building upon these curated image-text pairs, we further provide a text-to-image diffusion model that serves as a controllable data augmentation engine, demonstrating that synthetic augmentation consistently improves downstream segmentation performance. To establish a systematic benchmark, we evaluate representative instance segmentation methods on EM3M. Our results reveal that conventional detection-based and query-based methods struggle with the extreme instance densities and textural complexities inherent in EMs. We additionally provide an optimized flow-based baseline to facilitate fair comparison and future research. EM3M {Dataset: https://huggingface.co/datasets/UniParser/EM3M}, the generative engine {Generation: https://huggingface.co/UniParser/EM3M-Gen}, and an online demo {Segmentation demo: https://www.bohrium.com/apps/uni-aims} are publicly available to support future research in automated materials analysis.