Conventional Data Processing Workflow Conventional MD analysis, which has been used in previous data evaluation [2, 32, 33] and can serve labeling and validation purposes for ML model construction and preparation, employs a multi-tiered data distillation process to derive robust trends, see Figure 1. In the left column of this figure, we show representative examples of computational tomographs through the 3D MD model, with the atoms colored by (a) grain orientation in electron backscatter diffraction (EBSD) standard, (b) lattice type, grain boundaries, and defects, (c) advection (drift) velocity to visualize shearing, and (d) local stresses. As a first step in the data distillation process, these 3D data that are stored for each atom are averaged across the lateral system dimensions, revealing depth-resolved, time-dependent quantities of interest, as visualized in the heat map at the top of the middle column (e). Further elimination of the sample depth and time dimensions leads to time-resolved global quantities (f) and contact pressure dependent trends (g), which can be fitted with characteristic pressures that mark the transition between deformation patterns (h). As an outlook to the utility of such highly distilled data, we propose their incorporation into Ashby-style charts, as schematically shown in Figure 1 (i), which link material properties with tribological properties. This conventional approach 2 accommodates the complexities of polycrystalline materials under tribological loading conditions and is guided by the underlying physics, resulting in this time-consuming procedure. Thus, substituting this approach with a well-trained ML model is highly relevant. The conventional approach can serve as the ground truth for training this ML model or to refine and validate said model based on newly generated MD data.

Synthesizing realistic microstructure images conditioned on processing parameters is crucial for understanding process-structure relationships in materials design. However, this task remains challenging due to limited training micrographs and the continuous nature of processing variables. To overcome these challenges, we present a novel process-aware generative modeling approach based on Stable Diffusion 3.5 Large (SD3.5-Large), a state-of-the-art text-to-image diffusion model adapted for microstructure generation. Our method introduces numeric-aware embeddings that encode continuous variables (annealing temperature, time, and magnification) directly into the model's conditioning, enabling controlled image generation under specified process conditions and capturing process-driven microstructural variations. To address data scarcity and computational constraints, we fine-tune only a small fraction of the model's weights via DreamBooth and Low-Rank Adaptation (LoRA), efficiently transferring the pre-trained model to the materials domain. We validate realism using a semantic segmentation model based on a fine-tuned U-Net with a VGG16 encoder on 24 labeled micrographs. It achieves 97.1% accuracy and 85.7% mean IoU, outperforming previous methods. Quantitative analyses using physical descriptors and spatial statistics show strong agreement between synthetic and real microstructures. Specifically, two-point correlation and lineal-path errors remain below 2.1% and 0.6%, respectively. Our method represents the first adaptation of SD3.5-Large for process-aware microstructure generation, offering a scalable approach for data-driven materials design.

Large language models (LLMs) achieve remarkable progress in recent years.

Phase-field models accurately simulate microstructure evolution, but their dependence on solving complex differential equations makes them computationally expensive. This work achieves a significant acceleration via a novel deep learning-based framework, utilizing a Conditional Variational Autoencoder (CVAE) coupled with Cubic Spline Interpolation and Spherical Linear Interpolation (SLERP). We demonstrate the method for binary spinodal decomposition by predicting microstructure evolution for intermediate alloy compositions from a limited set of training compositions. First, using microstructures from phase-field simulations of binary spinodal decomposition, we train the CVAE, which learns compact latent representations that encode essential morphological features. Next, we use cubic spline interpolation in the latent space to predict microstructures for any unknown composition. Finally, SLERP ensures smooth morphological evolution with time that closely resembles coarsening. The predicted microstructures exhibit high visual and statistical similarity to phase-field simulations. This framework offers a scalable and efficient surrogate model for microstructure evolution, enabling accelerated materials design and composition optimization.

The recent application of deep learning models to financial trading has heightened the need for high fidelity financial time series data. This synthetic data can be used to supplement historical data to train large trading models. The state-of-the-art models for the generative application often rely on huge amounts of historical data and large, complicated models. These models range from autoregres-sive and diffusion-based models through to architecturally simpler models such as the temporal-attention bilinear layer. Agent-based approaches to modelling limit order book dynamics can also recreate trading activity through mechanistic models of trader behaviours. In this work, we demonstrate how a popular agent-based framework for simulating intraday trading activity, the Chiarella model, can be combined with one of the most performant deep learning models for forecasting multi-variate time series, the T ABL model. This forecasting model is coupled to a simulation of a matching engine with a novel method for simulating deleted order flow. Our simulator gives us the ability to test the generative abilities of the forecasting model using stylised facts. Our results show that this methodology generates realistic price dynamics however, when analysing deeper, parts of the markets microstructure are not accurately recreated, highlighting the necessity for including more sophisticated agent behaviors into the modeling framework to help account for tail events.

To extract biologically interpretable information, a common approach is to fit a microstructural tissue model to a set of signals acquired with different dMRI acquisition settings (Alexander et al., 2019; Lampinen et al., 2023; Jelescu et al., 2020). In the absence of diffusion time dependence, these typically include different combinations of gradient strengths (commonly quantified by the b-value), directions (b-vector), and B-tensor shape (Westin et al., 2014). Microstructural parameters estimated by these models - including compartmental signal fractions and diffusivities - have shown to be sensitive to changes in brain structure due to diseases like multiple sclerosis (Alotaibi et al., 2021), Alzheimer's disease (Parker et al., 2018) and Parkinson's disease (Kim et al., 2016), and can provide a more fundamental understanding of tissue microstructure in both healthy and pathological tissues (Zhang et al., 2012). The Standard Model of white matter (SM) (Novikov et al., 2019) describes the signal arising from white matter by a kernel consisting of three compartments (intra-axonal, extra-axonal, and free water (occasionally omitted)) convolved with a fiber orientation distribution (FOD) (Tournier et al., 2007b). Compartmental signal fractions and diffusivities can be estimated, alongside the parameters that describe the FOD (usually in the form of a spherical harmonics (SH) series). Nevertheless, the high-dimensional parameter space of the SM complicates the estimation of its parameters, potentially leading to low accuracy, precision, and degeneracy of estimates (Jelescu et al., 2016).

Data-driven materials discovery requires large-scale experimental datasets, yet most of the information remains trapped in unstructured literature. Existing extraction efforts often focus on a limited set of features and have not addressed the integrated composition-processing-microstructure-property relationships essential for understanding materials behavior, thereby posing challenges for building comprehensive databases. To address this gap, we propose a multi-stage information extraction pipeline powered by large language models, which captures 47 features spanning composition, processing, microstructure, and properties exclusively from experimentally reported materials. The pipeline integrates iterative extraction with source tracking to enhance both accuracy and reliability. Evaluations at the feature level (independent attributes) and tuple level (interdependent features) yielded F1 scores around 0.96. Compared with single-pass extraction without source tracking, our approach improved F1 scores of microstructure category by 10.0% (feature level) and 13.7% (tuple level), and reduced missed materials from 49 to 13 out of 396 materials in 100 articles on precipitate-containing multi-principal element alloys (miss rate reduced from 12.4% to 3.3%). The pipeline enables scalable and efficient literature mining, producing databases with high precision, minimal omissions, and zero false positives. These datasets provide trustworthy inputs for machine learning and materials informatics, while the modular design generalizes to diverse material classes, enabling comprehensive materials information extraction.

This paper introduces a deep learning approach for predicting time-dependent full-field damage in concrete. The study uses an auto-regressive U-Net model to predict the evolution of the scalar damage field in a unit cell given microstructural geometry and evolution of an imposed shrinkage profile. By sequentially using the predicted damage output as input for subsequent predictions, the model facilitates the continuous assessment of damage progression. Complementarily, a convolutional neural network (CNN) utilises the damage estimations to forecast key mechanical properties, including observed shrinkage and residual stiffness. The proposed dual-network architecture demonstrates high computational efficiency and robust predictive performance on the synthesised datasets. The approach reduces the computational load traditionally associated with full-field damage evaluations and is used to gain insights into the relationship between aggregate properties, such as shape, size, and distribution, and the effective shrinkage and reduction in stiffness. Ultimately, this can help to optimize concrete mix designs, leading to improved durability and reduced internal damage.