相关论文: Leveraging Orbital Information and Atomic Feature …

Material representations that are compatible with machine learning models play a key role in developing models that exhibit high accuracy for property prediction. Atomic orbital interactions are one of the important factors that govern the…

We propose a novel representation of crystalline materials named orbital-field matrix (OFM) based on the distribution of valence shell electrons. We demonstrate that this new representation can be highly useful in mining material data. Our…

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 has become a crucial tool for predicting the properties of crystalline materials. However, existing methods primarily represent material information by constructing multi-edge graphs of crystal structures, often overlooking…

The use of machine learning methods for accelerating the design of crystalline materials usually requires manually constructed feature vectors or complex transformation of atom coordinates to input the crystal structure, which either…

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…

Application of artificial intelligence (AI) has been ubiquitous in the growth of research in the areas of basic sciences. Frequent use of machine learning (ML) and deep learning (DL) based methodologies by researchers has resulted in…

Materials property predictions have improved from advances in machine learning algorithms, delivering materials discoveries and novel insights through data-driven models of structure-property relationships. Nearly all available models rely…

Determining the stability of chemical compounds is essential for advancing material discovery. In this study, we introduce a novel deep neural network model designed to predict a crystal's formation energy, which identifies its stability…

Machine learning has revolutionized many fields, including materials science. However, predicting properties of crystalline materials using machine learning faces challenges in input encoding, output versatility, and interpretability. We…

Crystal property prediction, governed by quantum mechanical principles, is computationally prohibitive to solve exactly for large many-body systems using traditional density functional theory. While machine learning models have emerged as…

Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale simulations renders them unsuitable for simple human visual…

Predicting properties of crystals from their structures is a fundamental yet challenging task in materials science. Unlike molecules, crystal structures exhibit infinite periodic arrangements of atoms, requiring methods capable of capturing…

Machine learning has the potential to accelerate materials discovery by accurately predicting materials properties at a low computational cost. However, the model inputs remain a key stumbling block. Current methods typically use…

We introduce a machine learning method in which energy solutions from the Schrodinger equation are predicted using symmetry adapted atomic orbitals features and a graph neural-network architecture. \textsc{OrbNet} is shown to outperform…

Crystalline materials, with symmetrical and periodic structures, exhibit a wide spectrum of properties and have been widely used in numerous applications across electronics, energy, and beyond. For crystalline materials discovery,…

Quantitative analysis of microstructural features on the nanoscale, including precipitates, local chemical orderings (LCOs) or structural defects (e.g. stacking faults) plays a pivotal role in understanding the mechanical and physical…

Computational methods that automatically extract knowledge from data are critical for enabling data-driven materials science. A reliable identification of lattice symmetry is a crucial first step for materials characterization and…

Crystal-structure phase mapping is a core, long-standing challenge in materials science that requires identifying crystal structures, or mixtures thereof, in synthesized materials. Materials science experts excel at solving simple systems…

Predicting materials properties from composition or structure is of great interest to the materials science community. Deep learning has recently garnered considerable interest in materials predictive tasks with low model errors when…