相关论文: A Materials Map Integrating Experimental and Compu…

Topologically interlocking architectures can generate tough ceramics with attractive thermo-mechanical properties. This concept can make the material design pathway a challenging task, since modeling the whole design space is neither…

Although the convergence of high-performance computing, automation, and machine learning has significantly altered the materials design timeline, transformative advances in functional materials and acceleration of their design will require…

Machine learning (ML) is becoming increasingly popular for predicting material properties to accelerate materials discovery. Because material properties are strongly affected by its crystal structure, a key issue is converting the crystal…

Machine learning techniques have been widely employed as effective tools in addressing various engineering challenges in recent years, particularly for the challenging task of microstructure-informed materials modeling. This work provides a…

The modeling of realistic magnetic materials requires the inclusion of defects. Based on the pseudospectral Landau-Lifshitz description of magnetisation dynamics, we propose a statistical model that takes into account defects, specifically…

This paper integrates deep neural networks (DNNs) into structural economic models to increase flexibility and capture rich heterogeneity while preserving interpretability. Economic structure and machine learning are complements in empirical…

Synthesizing new materials efficiently is highly demanded in various research fields. However, this process is usually slow and expensive, especially for metallic glasses, whose formation strongly depends on the optimal combinations of…

Data driven materials discovery and optimization requires databases that are error free and experimentally verified. Performing material measurements are time-consuming and often restricted by the fact that material sample preparations are…

Vector embeddings derived from large language models (LLMs) show promise in capturing latent information from the literature. Interestingly, these can be integrated into material embeddings, potentially useful for data-driven predictions of…

High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…

The increasing demands of sustainable energy, electronics, and biomedical applications call for next-generation functional materials with unprecedented properties. Of particular interest are emerging materials that display exceptional…

Materials discovery is a computationally intensive process that requires exploring vast chemical spaces to identify promising candidates with desirable properties. In this work, we propose using quantum-enhanced machine learning algorithms…

Spinodal metamaterials, with architectures inspired by natural phase-separation processes, have presented a significant alternative to periodic and symmetric morphologies when designing mechanical metamaterials with extreme performance.…

Many important multi-component crystalline solids undergo mechanochemical spinodal decomposition: a phase transformation in which the compositional redistribution is coupled with structural changes of the crystal, resulting in dynamically…

Understanding and predicting interface diffusion phenomena in materials is crucial for various industrial applications, including semiconductor manufacturing, battery technology, and catalysis. In this study, we propose a novel approach…

Deep Material Networks (DMNs) are structure-preserving, mechanistic machine learning models that embed micromechanical principles into their architectures, enabling strong extrapolation capabilities and significant potential to accelerate…

In the field of chemistry, the objective is to create novel molecules with desired properties, facilitating accurate property predictions for applications such as material design and drug screening. However, existing graph deep learning…

Predicting mechanical properties in metal additive manufacturing (MAM) is essential for ensuring the performance and reliability of printed parts, as well as their suitability for specific applications. However, conducting experiments to…

This paper extends the deep material network (DMN) proposed by Liu et al. (2019) to tackle general 3-dimensional (3D) problems with arbitrary material and geometric nonlinearities. It discovers a new way of describing multiscale…

Tabular data underpins decisions across science, industry, and public services. Despite rapid progress, advances in deep learning have not fully carried over to the tabular domain, where gradient-boosted decision trees (GBDTs) remain a…