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Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…

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…

Predicting the properties of a material from the arrangement of its atoms is a fundamental goal in materials science. While machine learning has emerged in recent years as a new paradigm to provide rapid predictions of materials properties,…

The vast majority of materials science knowledge exists in unstructured natural language, yet structured data is crucial for innovative and systematic materials design. Traditionally, the field has relied on manual curation and partial…

In this work, we introduce a new algorithm for analyzing a diagram, which contains visual and textual information in an abstract and integrated way. Whereas diagrams contain richer information compared with individual image-based or…

The viscosity of lead-containing glasses is of fundamental importance for the manufacturing process, and can be predicted by algorithms such as artificial neural networks. The SciGlass database was used to provide training, validation and…

Accurate prediction of physical properties is critical for discovering and designing novel materials. Machine learning technologies have attracted significant attention in the materials science community for their potential for large-scale…

Machine Learning models have emerged as a powerful tool for fast and accurate prediction of different crystalline properties. Exiting state-of-the-art models rely on a single modality of crystal data i.e. crystal graph structure, where they…

Machine learning on graph structured data has attracted much research interest due to its ubiquity in real world data. However, how to efficiently represent graph data in a general way is still an open problem. Traditional methods use…

Graph deep learning models, which incorporate a natural inductive bias for a collection of atoms, are of immense interest in materials science and chemistry. Here, we introduce the Materials Graph Library (MatGL), an open-source graph deep…

Unsupervised machine learning methods can be of great help in many traditional engineering disciplines, where huge amount of labeled data is not readily available or is extremely difficult or costly to generate. Two specific examples…

There has been a recent surge of interest in using machine learning to approximate density functional theory (DFT) in materials science. However, many of the most performant models are evaluated on large databases of computed properties of,…

Graph neural networks, trained on experimental or calculated data are becoming an increasingly important tool in computational materials science. Networks, once trained, are able to make highly accurate predictions at a fraction of the cost…

Since the surge of data in materials science research and the advancement in machine learning methods, an increasing number of researchers are introducing machine learning techniques into the next generation of materials discovery, ranging…

High-throughput data generation methods and machine learning (ML) algorithms have given rise to a new era of computational materials science by learning relationships among composition, structure, and properties and by exploiting such…

When metallic glasses (MGs) are subjected to mechanical loads, the plastic response of atoms is non-uniform. However, the extent and manner in which atomic environment signatures present in the undeformed structure determine this plastic…

Active learning has been increasingly applied to screening functional materials from existing materials databases with desired properties. However, the number of known materials deposited in the popular materials databases such as ICSD and…

Recent years have witnessed the fast development of the emerging topic of Graph Learning based Recommender Systems (GLRS). GLRS employ advanced graph learning approaches to model users' preferences and intentions as well as items'…

In the field of Material Science, effective information retrieval systems are essential for facilitating research. Traditional Retrieval-Augmented Generation (RAG) approaches in Large Language Models (LLMs) often encounter challenges such…

Real-world data is often times associated with irregular structures that can analytically be represented as graphs. Having access to this graph, which is sometimes trivially evident from domain knowledge, provides a better representation of…