相关论文: Graph Neural Network Prediction of Nonlinear Optic…

The first provably efficient algorithm for learning graph neural networks (GNNs) with one hidden layer for node information convolution is provided in this paper. Two types of GNNs are investigated, depending on whether labels are attached…

Modern microelectronic devices are composed of interfaces between a large number of materials, many of which are in amorphous or polycrystalline phases. Modeling such non-crystalline materials using first-principles methods such as density…

In this paper, we study an application of deep learning to the advanced LIGO and advanced Virgo coincident detection of gravitational waves (GWs) from compact binary star mergers. This deep learning method is an extension of the Deep…

Machine-learning (ML) algorithms will play a crucial role in studying the large datasets delivered by new facilities over the next decade and beyond. Here, we investigate the capabilities and limits of such methods in finding galaxies with…

We present a novel deep learning (DL) approach to produce highly accurate predictions of macroscopic physical properties of solid solution binary alloys and magnetic systems. The major idea is to make use of the correlations between…

A deep neural network (DNN) model consisting of two hidden layers was proposed for predicting the immediate environments of specific atoms based on X-ray absorption near-edge spectra (XANES). The output layer of the DNN can be adjusted to…

Recent work has shown the potential of graph neural networks to efficiently predict material properties, enabling high-throughput screening of materials. Training these models, however, often requires large quantities of labelled data,…

The recent development of Kolmogorov-Arnold Networks (KANs) has found its application in the field of Graph Neural Networks (GNNs) particularly in molecular data modeling and potential drug discovery. Kolmogorov-Arnold Graph Neural Networks…

The emergence of deep learning (DL) has provided great opportunities for the high-throughput analysis of atomic-resolution micrographs. However, the DL models trained by image patches in fixed size generally lack efficiency and flexibility…

Accurate grain orientation mapping is essential for understanding and optimizing the performance of polycrystalline materials, particularly in energy-related applications. Lithium nickel oxide (LiNiO$_{2}$) is a promising cathode material…

Graph neural networks, trained on experimental or calculated data are becoming an increasingly important tool in computational materials science. Networks, once trained, are able to make highly accurate predictions at a fraction of the cost…

Estimating the spatially varying microstructures of heterogeneous and locally anisotropic media non-destructively is necessary for the accurate detection of flaws and reliable monitoring of manufacturing processes. Conventional algorithms…

We apply Physics-Informed Neural Networks (PINNs) for solving identification problems of nonhomogeneous materials. We focus on the problem with a background in elasticity imaging, where one seeks to identify the nonhomogeneous mechanical…

Nuclear magnetic resonance (NMR) is a powerful spectroscopic technique that is sensitive to the local atomic structure of matter. Computational predictions of NMR parameters can help to interpret experimental data and validate structural…

Additive manufacturing using 2-Photon Polymerization (2PP, aka direct laser writing DLW) enables the fabrication of almost arbitrary complex 3D structures from the meso to the submicron scale. However, deviations between the anticipated…

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…

As deep learning applications continue to deploy increasingly large artificial neural networks, the associated high energy demands are creating a need for alternative neuromorphic approaches. Optics and photonics are particularly compelling…

Machine learning models and applications in materials design and discovery typically involve the use of feature representations or "descriptors" followed by a learning algorithm that maps them to a user-desired property of interest. Most…

Graph convolutional neural networks (GCNNs) have become a machine learning workhorse for screening the chemical space of crystalline materials in fields such as catalysis and energy storage, by predicting properties from structures.…

We present an atomistic line graph neural network (ALIGNN) model for predicting dielectric functions directly from crystal structures. Trained on $\sim$7000 dielectric functions from the JARVIS-DFT database computed with a meta-GGA…