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Accurate tumor segmentation in PET/CT images is crucial for computer-aided cancer diagnosis and treatment. The primary challenge lies in effectively integrating the complementary information from PET and CT images. In clinical settings, the…

In this work, we propose a fully coupled multiscale strategy for components made from short fiber reinforced composites, where each Gauss point of the macroscopic finite element model is equipped with a deep material network (DMN) which…

Ensuring both feasibility and efficiency in optimal power flow (OPF) operations has become increasingly important in modern power systems with high penetrations of renewable energy and energy storage. While deep neural networks (DNNs) have…

To assist researchers to identify Environmental Microorganisms (EMs) effectively, a Multiscale CNN-CRF (MSCC) framework for the EM image segmentation is proposed in this paper. There are two parts in this framework: The first is a novel…

A neural network is essentially a high-dimensional complex mapping model by adjusting network weights for feature fitting. However, the spectral bias in network training leads to unbearable training epochs for fitting the high-frequency…

The channel knowledge map (CKM) enables efficient construction of high-fidelity mapping between spatial environments and channel parameters via electromagnetic information analysis. Nevertheless, existing studies are largely confined to…

Within first-principles density functional theory (DFT) frameworks, accurate but fast prediction of electronic structures of nanoparticles (NPs) remains challenging. Herein, we propose a machine-learning architecture to rapidly but…

Cyber-Physical Systems (CPSs) have been pervasive including smart grid, autonomous automobile systems, medical monitoring, process control systems, robotics systems, and automatic pilot avionics. As usually implemented on embedded devices,…

Large Deep Neural Networks (DNNs) are the backbone of today's artificial intelligence due to their ability to make accurate predictions when being trained on huge datasets. With advancing technologies, such as the Internet of Things,…

Since the seminal works of Thomas and Fermi, researchers in the Density-Functional Theory (DFT) community are searching for accurate electron density functionals. Arguably, the toughest functional to approximate is the noninteracting…

We present Multi-Scale Label Dependence Relation Networks (MSDN), a novel approach to multi-label classification (MLC) using 1-dimensional convolution kernels to learn label dependencies at multi-scale. Modern multi-label classifiers have…

By performing high-throughput first-principles calculations combined with a semiempirical van der Waals dispersion correction, we have screened 74 direct- and 185 indirect-gap two dimensional (2D) nonmagnetic semiconductors from near 1000…

Mixture Density Networks (MDNs) can be used to generate probability density functions of model parameters $\boldsymbol{\theta}$ given a set of observables $\mathbf{x}$. In some applications, training data are available only for discrete…

Current deep neural networks (DNNs) used in materials modeling often lack explicit physical structure and clear analytical formulations tailored to material systems, which can limit their interpretability. In this work, we integrate…

The self-consistent field (SCF) generation of the three-dimensional (3D) electron density distribution ($\rho$) represents a fundamental aspect of density functional theory (DFT) and related first-principles calculations, and how one can…

QCDFT is a multiscale modeling approach that can simulate multi-million atoms effectively via density functional theory (DFT). The method is based on the framework of quasicontinuum (QC) approach with DFT as its sole energetics formulation.…

In recent years, with the development of quantum machine learning, quantum neural networks (QNNs) have gained increasing attention in the field of natural language processing (NLP) and have achieved a series of promising results. However,…

Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…

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…

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…