相关论文: A High-Dimensional Neural Network Potential for Co…

A novel compute intensification methodology to the construction of low-dimensional, high-fidelity "compact" kinetic models for NOX formation is designed and demonstrated. The method adapts the data intensive Machine Learned Optimization of…

During last several years, our research team worked on development of a spiking neural network (SNN) architecture, which could be used in the wide range of supervised learning classification tasks. It should work under the condition, that…

Two-dimensional metal-organic porous networks (2D-MOPNs) have been identified as versatile nanoarchitectures to tailor surface electronic and magnetic properties on noble metals. In this context, we propose a protocol to redecorate a…

Computer simulations can provide mechanistic insight into ionic liquids (ILs) and predict the properties of experimentally unrealized ion combinations. However, ILs suffer from a particularly large disparity in the time scales of atomistic…

Neural network potentials (NNPs) offer a fast and accurate alternative to ab-initio methods for molecular dynamics (MD) simulations but are hindered by the high cost of training data from high-fidelity Quantum Mechanics (QM) methods. Our…

We present a simple, yet general, end-to-end deep neural network representation of the potential energy surface for atomic and molecular systems. This methodology, which we call Deep Potential, is "first-principle" based, in the sense that…

A Convolutional Recurrent Neural Network (CRNN) is trained to reproduce the evolution of the spinodal decomposition process in three dimensions as described by the Cahn-Hilliard equation. A specialized, physics-inspired architecture is…

Recently, machine learning potentials (MLP) largely enhances the reliability of molecular dynamics, but its accuracy is limited by the underlying $\textit{ab initio}$ methods. A viable approach to overcome this limitation is to refine the…

Instant machine learning predictions of molecular properties are desirable for materials design, but the predictive power of the methodology is mainly tested on well-known benchmark datasets. Here, we investigate the performance of machine…

Simulations at the atomic scale provide a direct and effective way to understand the mechanical properties of materials. In the regime of classical mechanics, simulations for the thermodynamic properties of metals and alloys can be done by…

We develop a neuroevolution-potential (NEP) framework for generating neural network based machine-learning potentials. They are trained using an evolutionary strategy for performing large-scale molecular dynamics (MD) simulations. A…

Machine-learned potentials (MLPs) trained on ab initio data combine the computational efficiency of classical interatomic potentials with the accuracy and generality of the first-principles method used in the creation of the respective…

An overview of computational methods to describe high-dimensional potential energy surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy, computability, transferability and extensibility of the methods…

Though offering unprecedented pathways to molecular dynamics (MD) simulations of technologically-relevant materials and conditions, machine-learning interatomic potentials (MLIPs) are typically trained for ``simple'' materials and…

Machine learning potentials (MLPs) developed from extensive datasets constructed from density functional theory (DFT) calculations have become increasingly appealing for many researchers. This paper presents a framework of polynomial-based…

Metal-organic frameworks (MOFs) incorporating open metal sites (OMS) have been identified as promising sorbents for many societally relevant-adsorption applications including CO$_2$ capture, natural gas purification and H$_2$ storage. It is…

Accurate simulations of materials at long-time and large-length scales have increasingly been enabled by Machine-learned Interatomic Potentials (MLIPs). There have been increasing interest on improving the robustness of such models. To this…

Accurate prediction of surface energies and stabilities is essential for materials design, yet first-principles calculations remain computationally expensive and most existing interatomic potentials are trained only on bulk systems. Here,…

With its unique parallel processing capability, optical neural network has shown low-power consumption in image recognition and speech processing. At present, the manufacturing technology of programmable photonic chip is not mature, and the…

Machine learning potentials (MLP) have revolutionized the field of atomistic simulations by describing the atomic interactions with the accuracy of electronic structure methods at a small fraction of the costs. Most current MLPs construct…