相关论文: Machine learning potential for the Cu-W system

We present a novel deep learning (DL) approach to produce highly accurate predictions of macroscopic physical properties of solid solution binary alloys and magnetic systems. The major idea is to make use of the correlations between…

In this work we propose simple, effective and computationally efficient transfer learning approaches for structure-property relation predictions in the context of materials, with highly informative input from different modalities. As…

The chiral magnetic wave (CMW) is a collective mode in quark-gluon plasma originated from the chiral magnetic effect (CME) and chiral separation effect. Its detection in heavy-ion collisions is challenging due to significant background…

Machine learning interatomic potentials (MLIPs) with broad chemical flexibility are important for atomistic simulations of compositionally complex materials such as high-entropy alloys. Here, we study two state-of-the-art MLIP frameworks,…

In recent years, machine learning interatomic potentials (MLIPs) have attracted significant attention as a method that enables large-scale, long-time atomistic simulations while maintaining accuracy comparable to electronic structure…

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…

Machine learning potentials have become an important tool for atomistic simulations in many fields, from chemistry via molecular biology to materials science. Most of the established methods, however, rely on local properties and are thus…

The miscibility of Au and Li exhibits a potential application as an adhesion layer and electrode material in secondary batteries. Here, to explore alloying properties, we constructed a neural network potential (NNP) of Au-Li binary systems…

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-learned interatomic potentials (MLIPs) have become the gold standard for atomistic simulations, yet their extension to magnetic materials remains challenging because spin fluctuations must be captured either explicitly or…

Artificial neural network (ANN) potentials enable highly accurate atomistic simulations of complex materials at unprecedented scales. Despite their promise, training ANN potentials to represent intricate potential energy surfaces (PES) with…

Machine learning potentials have revolutionised the field of atomistic simulations in recent years and are becoming a mainstay in the toolbox of computational scientists. This paper aims to provide an overview and introduction into machine…

Universal machine learning interatomic potentials (uMLIPs) represent arguably the most successful application of machine learning to materials science, demonstrating remarkable performance across diverse applications. However, critical…

We assess the accuracy of six universal machine-learned interatomic potentials (MLIPs) for predicting the temperature and pressure response of materials by molecular dynamics simulations. Accuracy is evaluated across 13 diverse materials…

Neural network potentials (NNPs) combine the computational efficiency of classical interatomic potentials with the high accuracy and flexibility of the ab initio methods used to create the training set, but can also result in unphysical…

The microstructure of the Ti-Al binary system is an area of great interest as it affects material properties and plasticity. Phase transformations induce microstructural changes; therefore, accurately modeling the phase transformations of…

Functional nanoparticles (NPs) have gained significant attention as a promising application in various fields, including sensor, smart coating, drug delivery, and more. Here, we propose a novel mechanism assisted by machine-learning…

Quantum machine learning (QML) is promising for potential speedups and improvements in conventional machine learning (ML) tasks (e.g., classification/regression). The search for ideal QML models is an active research field. This includes…

We present our findings of a large-scale screening for new synthesizable materials in five M-Sn binaries, M = Na, Ca, Cu, Pd, and Ag. The focus on these systems was motivated by the known richness of M-Sn properties with potential…

Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical…