相关论文: EBSD Grain Knowledge Graph Representation Learning…

The task of link prediction for knowledge graphs is to predict missing relationships between entities. Knowledge graph embedding, which aims to represent entities and relations of a knowledge graph as low dimensional vectors in a continuous…

Learning to predict properties of large graphs is challenging because each prediction requires the knowledge of an entire graph, while the amount of memory available during training is bounded. Here we propose Graph Segment Training (GST),…

In this study, we focus on the graph representation learning (a.k.a. network embedding) in attributed graphs. Different from existing embedding methods that treat the incorporation of graph structure and semantic as the simple combination…

Graph embedding techniques are pivotal in real-world machine learning tasks that operate on graph-structured data, such as social recommendation and protein structure modeling. Embeddings are mostly performed on the node level for learning…

We investigated the accelerated prediction of the thermal conductivity of materials through end- to-end structure-based approaches employing machine learning methods. Due to the non-availability of high-quality thermal conductivity data, we…

Graphs as a type of data structure have recently attracted significant attention. Representation learning of geometric graphs has achieved great success in many fields including molecular, social, and financial networks. It is natural to…

Grain boundary (GB) energy is a fundamental property that affects the form of grain boundary and plays an important role to unveil the behavior of polycrystalline materials. With a better understanding of grain boundary energy distribution…

This study presents a deep learning approach to predicting structural and electronic properties of materials using Graph Neural Networks (GNNs). Leveraging data from the Materials Project database, we construct graph representations of…

Surrogate models driven by sizeable datasets and scientific machine-learning methods have emerged as an attractive microstructure simulation tool with the potential to deliver predictive microstructure evolution dynamics with huge savings…

Dimensionality reduction techniques map data represented on higher dimensions onto lower dimensions with varying degrees of information loss. Graph dimensionality reduction techniques adopt the same principle of providing latent…

Composite materials with different microstructural material symmetries are common in engineering applications where grain structure, alloying and particle/fiber packing are optimized via controlled manufacturing. In fact these…

To leverage advancements in machine learning for metallic materials design and property prediction, it is crucial to develop a data-reduced representation of metal microstructures that surpasses the limitations of current physics-based…

spectral-based subspace learning is a common data preprocessing step in many machine learning pipelines. The main aim is to learn a meaningful low dimensional embedding of the data. However, most subspace learning methods do not take into…

In addition to the forward inference of materials properties using machine learning, generative deep learning techniques applied on materials science allow the inverse design of materials, i.e., assessing the…

Drug repurposing is more relevant than ever due to drug development's rising costs and the need to respond to emerging diseases quickly. Knowledge graph embedding enables drug repurposing using heterogeneous data sources combined with…

The mechanical properties of a material are intimately related to its microstructure. This is particularly important for predicting mechanical behavior of polycrystalline metals, where microstructural variations dictate the expected…

Recently, graph neural networks (GNNs) have proved to be suitable in tasks on unstructured data. Particularly in tasks as community detection, node classification, and link prediction. However, most GNN models still operate with static…

Metallic Glasses (MGs) are widely used materials that are stronger than steel while being shapeable as plastic. While understanding the structure-property relationship of MGs remains a challenge in materials science, studying their energy…

Representation learning is the first step in automating tasks such as research paper recommendation, classification, and retrieval. Due to the accelerating rate of research publication, together with the recognised benefits of…

Machine Learning (ML) has the potential to accelerate discovery of new materials and shed light on useful properties of existing materials. A key difficulty when applying ML in Materials Science is that experimental datasets of material…