相关论文: Hydrogen Diffusion in Magnesium Using Machine Lear…

A machine learning-accelerated high-throughput (HTP) workflow for the discovery of magnetic materials is presented. As a test case, we screened quaternary and all-$d$ Heusler compounds for stable compounds with large magnetocrystalline…

We review recent machine-learning (ML) approaches for point defects in non-metallic materials, with an emphasis on defect formation energies. Existing studies largely fall into two categories: direct ML models that predict defect energetics…

In this study some properties of the methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using molecular dynamics simulations (MDS). The…

A recently proposed class of machine-learning interatomic potentials --- Moment tensor potentials (MTPs) --- is investigated in this work. MTPs are able to actively select configurations and parametrize the potential on-the-fly. It is shown…

Quantum computing has become increasingly practical in solving real-world problems due to advances in hardware and algorithms. In this paper, we aim to design and estimate quantum machine learning and hybrid quantum-classical models in a…

Large-scale atomistic simulations rely on interatomic potentials providing an efficient representation of atomic energies and forces. Modern machine-learning (ML) potentials provide the most precise representation compared to electronic…

Computational studies of liquid water and its phase transition into vapor have traditionally been performed using classical water models. Here we utilize the Deep Potential methodology -- a machine learning approach -- to study this…

The analysis of the damage on plasma facing materials (PFM), due to its direct interaction with the plasma environment, is needed to build the next generation of nuclear machines, where tungsten has been proposed as a candidate. In this…

Big data and machine learning are driving comprehensive economic and social transformations and are rapidly re-shaping the toolbox and the methodologies of applied scientists. Machine learning tools are designed to learn functions from data…

Machine learning interatomic potentials (MLIPs) have become increasingly effective at approximating quantum mechanical calculations at a fraction of the computational cost. However, lower errors on held out test sets do not always translate…

Floods are among the most destructive natural disasters, which are highly complex to model. The research on the advancement of flood prediction models contributed to risk reduction, policy suggestion, minimization of the loss of human life,…

Machine learning potentials have emerged as a means to enhance the accuracy of biomolecular simulations. However, their application is constrained by the significant computational cost arising from the vast number of parameters compared to…

Laser machining is a highly flexible non-contact manufacturing technique that has been employed widely across academia and industry. Due to nonlinear interactions between light and matter, simulation methods are extremely crucial, as they…

Recently, there has been a growing interest in applying machine learning methods to problems in engineering mechanics. In particular, there has been significant interest in applying deep learning techniques to predicting the mechanical…

Forecasting within signal processing pipelines is crucial for mitigating delays, particularly in predicting the dynamic movements of objects such as NBA players. This task poses significant challenges due to the inherently interactive and…

The complexity of glasses makes it challenging to explain their dynamics. Machine Learning (ML) has emerged as a promising pathway for understanding glassy dynamics by linking their structural features to rearrangement dynamics. Support…

Molecular Dynamics (MD) simulation is widely used to analyze the properties of molecules and materials. Most practical applications, such as comparison with experimental measurements, designing drug molecules, or optimizing materials, rely…

We develop multiple Deep Learning (DL) models that advance the state-of-the-art predictions of the global auroral particle precipitation. We use observations from low Earth orbiting spacecraft of the electron energy flux to develop a model…

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…

We simulate high-pressure hydrogen in its liquid phase close to molecular dissociation using a machine-learned interatomic potential. The model is trained with density functional theory (DFT) forces and energies, with the…