相关论文: Towards Universal Neural Network Potential for Mat…

In condensed matter physics and materials science, predicting material properties necessitates understanding intricate many-body interactions. Conventional methods such as density functional theory (DFT) and molecular dynamics (MD) often…

Methods of computational quantum chemistry provide accurate approximations of molecular properties crucial for computer-aided drug discovery and other areas of chemical science. However, high computational complexity limits the scalability…

Machine learning interatomic potentials have revolutionized complex materials design by enabling rapid exploration of material configurational spaces via crystal structure prediction with ab initio accuracy. However, critical challenges…

Binary metal clusters are of high interest for applications in heterogeneous catalysis and have received much attention in recent years. To gain insights into their structure and composition at the atomic scale, computer simulations can…

In the present paper, we introduce a new neural network-based tool for the prediction of formation energies of atomic structures based on elemental and structural features of Voronoi-tessellated materials. We provide a concise overview of…

Low-dimensional materials have attractive properties that drive intense efforts for novel materials discovery. However, experiments are tedious for systematic discovery, and present computational methods are often tuned to two-dimensional…

Neural Network Potentials (NNPs) have attracted significant attention as a method for accelerating density functional theory (DFT) calculations. However, conventional NNP models typically do not incorporate spin degrees of freedom, limiting…

Machine-learning interatomic potentials have revolutionized materials modeling at the atomic scale. Thanks to these, it is now indeed possible to perform simulations of \abinitio quality over very large time and length scales. More…

We consider energy-dispersive X-ray Fluorescence (EDXRF) applications where the fundamental parameters method is impractical such as when instrument parameters are unavailable. For example, on a mining shovel or conveyor belt, rocks are…

Crystal-graph attention networks have emerged recently as remarkable tools for the prediction of thermodynamic stability and materials properties from unrelaxed crystal structures. Previous networks trained on two million materials…

Accurate prediction of diverse chemical properties is crucial for advancing molecular design and materials discovery. Here we present a versatile approach that uses the intermediate information of a universal neural network potential as a…

The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…

We report the development of a combined machine-learning and high-throughput density functional theory (DFT) framework to accelerate the search for new ferroelectric materials. The framework can predict potential ferroelectric compounds…

The material science literature contains up-to-date and comprehensive scientific knowledge of materials. However, their content is unstructured and diverse, resulting in a significant gap in providing sufficient information for material…

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…

Accurate potential energy surface (PES) descriptions are essential for atomistic simulations of materials. Universal machine learning interatomic potentials (UMLIPs)$^{1-3}$ offer a computationally efficient alternative to density…

Prediction of the stable crystal structure for multinary (ternary or higher) compounds with unexplored compositions demands fast and accurate evaluation of free energies in exploring the vast configurational space. The machine-learning…

In federated learning, models trained on local clients are distilled into a global model. Due to the permutation invariance arises in neural networks, it is necessary to match the hidden neurons first when executing federated learning with…

Machine learning interatomic potentials (MLIPs) are one of the main techniques in the materials science toolbox, able to bridge ab initio accuracy with the computational efficiency of classical force fields. This allows simulations ranging…

Machine-learning potentials (MLPs) for atomistic simulations are a promising alternative to conventional classical potentials. Current approaches rely on descriptors of the local atomic environment with dimensions that increase…