相关论文: Neural Networks Potential from the Bispectrum Comp…

In a previous paper [Fan Z \textit{et al}. 2021 Phys. Rev. B, \textbf{104}, 104309], we developed the neuroevolution potential (NEP), a framework of training neural network based machine-learning potentials using a natural evolution…

We present a formalism for developing cyclic and helical symmetry-informed machine learned force fields (MLFFs). In particular, employing the smooth overlap of atomic positions descriptors with the polynomial kernel method, we derive cyclic…

Machine learning algorithms have recently emerged as a tool to generate force fields which display accuracies approaching the ones of the ab-initio calculations they are trained on, but are much faster to compute. The enhanced computational…

Electrochemical processes play a crucial role in energy storage and conversion systems, yet their computational modeling remains a significant challenge. Accurately incorporating the effects of electric potential has been a central focus in…

We apply recent advances in machine learning and computer vision to a central problem in materials informatics: The statistical representation of microstructural images. We use activations in a pre-trained convolutional neural network to…

Machine learning force fields (MLFFs) are powerful tools for materials modeling, but their performance is often limited by training dataset quality, particularly the lack of rare event configurations. This limitation undermines their…

Neural network force field (NNFF) is a method for performing regression on atomic structure-force relationships, bypassing expensive quantum mechanics calculation which prevents the execution of long ab-initio quality molecular dynamics…

Recently, machine learning (ML) has been used to address the computational cost that has been limiting ab initio molecular dynamics (AIMD). Here, we present GNNFF, a graph neural network framework to directly predict atomic forces from…

Molecular dynamics simulations have been extensively used to predict thermal properties, but simulating different phases with similar precision using a unified force field is often difficult, due to the lack of accurate and transferrable…

Solidification governs the microstructure and, therefore, the mechanical response of metal components, yet the atomistic details of nucleation and defect formation are often difficult to determine experimentally. Molecular dynamics can…

Compositional disorder is common in crystal compounds. In these compounds, some atoms are randomly distributed at some crystallographic sites. For such compounds, randomness forms many non-identical independent structures. Thus, calculating…

The thermal conductivity of organic liquids is a vital parameter influencing various industrial and environmental applications, including energy conversion, electronics cooling, and chemical processing. However, atomistic simulation of…

Machine-learned force fields (MLFFs), especially pre-trained foundation models, are transforming computational materials science by enabling ab initio-level accuracy at molecular dynamics scales. Yet their rapid rise raises a key question:…

Machine learning algorithms have been available since the 1990s, but it is much more recently that they have come into use also in the physical sciences. While these algorithms have already proven to be useful in uncovering new properties…

Deep learning and Convolutional Neural Networks (CNNs) have driven major transformations in diverse research areas. However, their limitations in handling low-frequency information present obstacles in certain tasks like interpreting global…

The neural-network interatomic potential for crystalline and liquid Si has been developed using the forward stepwise regression technique to reduce the number of bases with keeping the accuracy of the potential. This approach of making the…

We present an approach to generate machine-learned force fields (MLFF) with beyond density functional theory (DFT) accuracy. Our approach combines on-the-fly active learning and $\Delta$-machine learning in order to generate an MLFF for…

Materials discovery, especially for applications that require extreme operating conditions, requires extensive testing that naturally limits the ability to inquire the wealth of possible compositions. Machine Learning (ML) has nowadays a…

Recent years have witnessed the fast development of machine learning potentials (MLPs) and their widespread applications in chemistry, physics, and material science. By fitting discrete ab initio data faithfully to continuous and…

Machine-learned interatomic potentials (MLIPs) and force fields (i.e. interaction laws for atoms and molecules) are typically trained on limited data-sets that cover only a very small section of the full space of possible input structures.…