相关论文: Computationally Efficient Machine-Learned Model fo…

Machine-learning tasks performed by neural networks demonstrated useful capabilities for producing reliable, and repeatable intelligent decisions. Integrated photonics, leveraging both component miniaturization and the wave-nature of the…

In this work, we present a machine-learned interatomic potential for the ${\alpha}$-Fe-H system based on the tabulated Gaussian Approximation Potential (tabGAP) formalism. Trained on a Density Functional Theory (DFT) dataset of atomic…

To further develop accurate and large-scale simulations of electrochemical interfaces, we propose a unified explicit electric potential framework to simultaneously predict atomic forces and electron density distributions. The framework…

Molecular Dynamics (MD) simulation is a powerful tool for understanding the dynamics and structure of matter. Since the resolution of MD is atomic-scale, achieving long time-scale simulations with femtosecond integration is very expensive.…

Machine learning techniques allow a direct mapping of atomic positions and nuclear charges to the potential energy surface with almost ab-initio accuracy and the computational efficiency of empirical potentials. In this work we propose a…

Li$_6$PS$_5$Cl is a promising candidate for the solid electrolyte in all-solid-state Li-ion batteries. In applications, this material is in a polycrystalline state with grain boundaries (GBs) that can affect ionic conductivity. While…

Theoretical simulation to phase change materials such as Ge-Sb-Te has suffered from two methodology issues. On the one hand, there is a lack of efficient band gap correction method for density functional theory, which is suitable for these…

Model selection in Gaussian processes scales prohibitively with the size of the training dataset, both in time and memory. While many approximations exist, all incur inevitable approximation error. Recent work accounts for this error in the…

Adaptive learning is necessary for non-stationary environments where the learning machine needs to forget past data distribution. Efficient algorithms require a compact model update to not grow in computational burden with the incoming data…

The high computational cost of ab-initio methods limits their application in predicting electronic properties at the device scale. Therefore, an efficient method is needed to map the atomic structure to the electronic structure quickly.…

Machine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modelling in material science and chemistry. Many potentials use atomic cluster expansion or equivariant message passing frameworks. Such frameworks…

The prediction of the atomistic structure and properties of crystals including defects based on ab-initio accurate simulations is essential for unraveling the nano-scale mechanisms that control the micromechanical and macroscopic behaviour…

Understanding and optimizing polysulfide adsorption and conversion processes are critical to mitigating shuttle effects and sluggish redox kinetics in lithium-sulfur batteries (LSBs). Here, we introduce a machine-learning-accelerated…

Simulation of the dynamics of physical systems is essential to the development of both science and engineering. Recently there is an increasing interest in learning to simulate the dynamics of physical systems using neural networks.…

As neural networks are increasingly being applied to real-world applications, mechanisms to address distributional shift and sequential task learning without forgetting are critical. Methods incorporating network expansion have shown…

Understanding and accurately predicting hydrogen diffusion in materials is challenging due to the complex interactions between hydrogen defects and the crystal lattice. These interactions span large length and time scales, making them…

In this paper, we investigate a class of approximate Gaussian processes (GP) obtained by taking a linear combination of compactly supported basis functions with the basis coefficients endowed with a dependent Gaussian prior distribution.…

Molecular dynamics simulations provide a versatile framework to study interfacial heat transport, but their accuracy remains limited by the accuracy of available interatomic potentials. In the past, researchers have adopted the use of…

Gaussian Probability Path based Generative Models (GPPGMs) generate data by reversing a stochastic process that progressively corrupts samples with Gaussian noise. Despite state-of-the-art results in 3D molecular generation, their…

We present an automated procedure for computing stacking fault energies in random alloys from large-scale simulations using moment tensor potentials (MTPs) with the accuracy of density functional theory (DFT). To that end, we develop an…