相关论文: Neural-networks model for force prediction in mult…

The need for advanced materials has led to the development of complex, multi-component alloys or solid-solution alloys. These materials have shown exceptional properties like strength, toughness, ductility, electrical and electronic…

Machine learning models for 3D molecular property prediction typically rely on atom-based representations, which may overlook subtle physical information. Electron density maps -- the direct output of X-ray crystallography and cryo-electron…

Cluster expansion approximates an on-lattice potential with polynomial regression. We show that using a convolutional neural network (CNN) instead leads to more accurate prediction due to the depth of the network. We construct our CNN…

We introduce a new method, called CNNAS (convolutional neural networks for atomistic systems), for calculating the total energy of atomic systems which rivals the computational cost of empirical potentials while maintaining the accuracy of…

Materials representation plays a key role in machine learning based prediction of materials properties and new materials discovery. Currently both graph and 3D voxel representation methods are based on the heterogeneous elements of the…

The emergent multi-principal element alloys (MPEAs) provide a vast compositional space to search for novel materials for technological advances. However, how to efficiently identify optimal compositions from such a large design space for…

Homogenization is a technique commonly used in multiscale computational science and engineering for predicting collective response of heterogeneous materials and extracting effective mechanical properties. In this paper, a three-dimensional…

Deep learning techniques have opened a new venue for electronic structure theory in recent years. In contrast to traditional methods, deep neural networks provide much more expressive and flexible wave function ansatz, resulting in better…

We show that deep convolutional neural networks (CNN) can massively outperform traditional densely-connected neural networks (both deep or shallow) in predicting eigenvalue problems in mechanics. In this sense, we strike out in a new…

We propose a simple, but efficient and accurate machine learning (ML) model for developing high-dimensional potential energy surface. This so-called embedded atom neural network (EANN) approach is inspired by the well-known empirical…

Metasurfaces have shown promising potentials in shaping optical wavefronts while remaining compact compared to bulky geometric optics devices. Design of meta-atoms, the fundamental building blocks of metasurfaces, relies on trial-and-error…

Deep convolutional neural networks (CNNs) have been intensively used for multi-class segmentation of data from different modalities and achieved state-of-the-art performances. However, a common problem when dealing with large, high…

Since demand is influenced by a wide variety of causes, it is necessary to decompose the explana-tory variables into different levels, extract their relationships effectively, and reflect them in the forecast. In particular, this contextual…

An interatomic potential for Al-Tb alloy around the composition of Al90Tb10 was developed using the deep neural network (DNN) learning method. The atomic configurations and the corresponding total potential energies and forces on each atom…

Deep Learning (DL) and specifically CNN models have become a de facto method for a wide range of vision tasks, outperforming traditional machine learning (ML) methods. Consequently, they drew a lot of attention in the neuroimaging field in…

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…

Convolutional Neural Networks (CNNs) excel at extracting local features hierarchically, but their performance in capturing complex correlations hinges heavily on deep architectures, which are usually computationally demanding and difficult…

We propose a light-weight deep convolutional neural network (CNN) to estimate the cosmological parameters from simulated 3-dimensional dark matter distributions with high accuracy. The training set is based on 465 realizations of a cubic…

In the present work, 3D convolutional neural networks (CNNs) are trained to link random heterogeneous, two-phase materials of arbitrary phase fractions to their elastic macroscale stiffness thus replacing explicit homogenization…

Sketch-based modeling strives to bring the ease and immediacy of drawing to the 3D world. However, while drawings are easy for humans to create, they are very challenging for computers to interpret due to their sparsity and ambiguity. We…