相关论文: Combining graph deep learning and London dispersio…

Finding appropriate interatomic potentials which can accurately describe the crystal structure of material is one of important topics in material science. In this paper, several interatomic potentials which comprise of Lennard-Jones (LJ)…

Historically, materials informatics has relied on human-designed descriptors of materials structures. In recent years, graph neural networks (GNNs) have been proposed for learning representations of crystal structures from data end-to-end…

The simulation of large-scale systems with complex electron interactions remains one of the greatest challenges for the atomistic modeling of materials. Although classical force fields often fail to describe the coupling between electronic…

This paper proposes a deep representation learning using an information-theoretic loss with an aim to increase the inter-class distances as well as within-class similarity in the embedded space. Tasks such as anomaly and out-of-distribution…

Density functional theory is routinely applied to predict crystal structures. The most common exchange-correlation functionals used to this end are the Perdew-Burke-Ernzerhof (PBE) approximation and its variant PBEsol. We investigate the…

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…

Graph networks are a new machine learning (ML) paradigm that supports both relational reasoning and combinatorial generalization. Here, we develop universal MatErials Graph Network (MEGNet) models for accurate property prediction in both…

The recently proposed crystal graph convolutional neural network (CGCNN) offers a highly versatile and accurate machine learning (ML) framework by learning material properties directly from graph-like representations of crystal structures…

Intrinsically low lattice thermal conductivity ($\kappa_l$) is a desired requirement in many crystalline solids such as thermal barrier coatings and thermoelectrics. Here, we design an advanced machine-learning (ML) model based on crystal…

BCC transition metals (TMs) exhibit complex temperature and strain-rate dependent plastic deformation behaviour controlled by individual crystal lattice defects. Classical empirical and semi-empirical interatomic potentials have limited…

Polyacrylonitrile (PAN) is an important commercial polymer, bearing atactic stereochemistry resulting from nonselective radical polymerization. As such, an accurate, fundamental understanding of governing interactions among PAN molecular…

Machine learning has made important headway in helping to improve the treatment of quantum many-body systems. A domain of particular relevance are correlated inhomogeneous systems. What has been missing so far is a general, scalable…

For the moment, there is no exact description of van der Waals (vdW) interactions. ACFD-RPA \cite{Gould1} is expected to better describe vdW bonding, but it is not exact. The PBE/DFT-D2 method is less satisfactory, however, its results are…

Foundational machine learning interatomic potentials that can accurately and efficiently model a vast range of materials are critical for accelerating atomistic discovery. We introduce universal potentials based on the graph atomic cluster…

Machine-Learned Interatomic Potentials (MLIPs) require vast amounts of atomic structure data to learn forces and energies, and their performance continues to improve with training set size. Meanwhile, the even greater quantities of…

In recent years, powered by the learned discriminative representation via graph neural network (GNN) models, deep graph matching methods have made great progresses in the task of matching semantic features. However, these methods usually…

Multi-technique high resolution X-ray mapping enhanced by the recent advent of 4th generation synchrotron facilities can produce colossal datasets, challenging traditional analysis methods. Such difficulty is clearly materialized when…

Machine learning (ML) facilitates rapid channel modeling for 5G and beyond wireless communication systems. Many existing ML techniques utilize a city map to construct the radio map; however, an updated city map may not always be available.…

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…

With the wide-spread availability of complex relational data, semi-supervised node classification in graphs has become a central machine learning problem. Graph neural networks are a recent class of easy-to-train and accurate methods for…