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We perform high-throughput density functional theory (DFT) calculations for optoelectronic properties (electronic bandgap and frequency dependent dielectric function) using the OptB88vdW functional (OPT) and the Tran-Blaha modified Becke…

Neural networks (NNs) are increasingly employed in safety-critical domains and in environments prone to unreliability (e.g., soft errors), such as on spacecraft. Therefore, it is critical to impart fault tolerance to NN inference.…

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…

A network intrusion usually involves a number of network locations. Data flow (including the data generated by intrusion behaviors) among these locations (usually represented by IP addresses) naturally forms a graph. Thus, graph neural…

The work function and cleavage energy of a surface are critical properties that determine the viability of materials in electronic emission applications, semiconductor devices, and heterogeneous catalysis. While first principles…

Interfaces play a crucial role in determining the overall performance and functionality of electronic devices and systems. Driven by the data science, machine learning (ML) reveals excellent guidance for material selection and device…

Graph Neural Networks (GNNs) have emerged as powerful tools for predicting material properties, yet they often struggle to capture many-body interactions and require extensive manual feature engineering. Here, we present EOSnet (Embedded…

The band alignment of semiconductor-metal interfaces plays a vital role in modern electronics, but remains difficult to predict theoretically and measure experimentally. For interfaces with strong band bending a main difficulty originates…

Quantum mechanical methods like Density Functional Theory (DFT) are used with great success alongside efficient search algorithms for studying kinetics of reactive systems. However, DFT is prohibitively expensive for large scale…

Graph retrieval based on subgraph isomorphism has several real-world applications such as scene graph retrieval, molecular fingerprint detection and circuit design. Roy et al. [35] proposed IsoNet, a late interaction model for subgraph…

We present a differentiation framework for plane-wave density-functional theory (DFT) that combines the strengths of forward-mode algorithmic differentiation (AD) and density-functional perturbation theory (DFPT). In the resulting AD-DFPT…

Multi-frequency Electrical Impedance Tomography (mfEIT) represents a promising biomedical imaging modality that enables the estimation of tissue conductivities across a range of frequencies. Addressing this challenge, we present a novel…

Computational virtual high-throughput screening (VHTS) with density functional theory (DFT) and machine-learning (ML)-acceleration is essential in rapid materials discovery. By necessity, efficient DFT-based workflows are carried out with a…

In a mobile ad hoc network (MANET), effective prediction of time-varying interferences can enable adaptive transmission designs and therefore improve the communication performance. This paper investigates interference prediction in MANETs…

Deep neural networks (DNNs) exhibit superior performance in various machine learning tasks, e.g., image classification, speech recognition, biometric recognition, object detection, etc. However, it is essential to analyze their sensitivity…

This paper proposes an anti-interference affine frequency division multiplexing (AFDM) system to ensure reliability and resource efficiency under malicious high-power interference originating from adversarial devices in high-mobility…

Electronic structure is ubiquitously obtained via density functional theory (DFT), where the charge density plays a central role. This work presents EdenGNN (Equivariant Density Graph Neural Network), a machine learning (ML) charge density…

The knowledge of effective masses is a key ingredient to analyze numerous properties of semiconductors, like carrier mobilities, (magneto-)transport properties, or band extrema characteristics yielding carrier densities and density of…

The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the…

Equilibrium crystal structures, electron band dispersions and band gap values of layered GaSe and InSe semiconductors, each being represented by four polytypes, are studied via first-principles calculations within the density functional…