相关论文: Leakage-Aware Bandgap Prediction on the JARVIS-DFT…

Strain engineering provides a powerful route for tuning the electronic properties of two-dimensional (2D) materials, but exploring the full multidimensional strain space with density functional theory (DFT) is computationally prohibitive…

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…

In this work, we first perform a systematic search for high-efficiency three-dimensional (3D) and two-dimensional (2D) thermoelectric materials by combining semiclassical transport techniques with density functional theory (DFT)…

This study focuses on developing precise machine learning (ML) regression models for predicting energy bandgap values based on chemical compositions and crystal structures. The primary aim is to match the accuracy of predictions derived…

Tuning the bandgap in ternary III-V semiconductors via modification of the composition or the strain in the material is a major approach for the design of optoelectronic materials. Experimental approaches screening a large range of possible…

Machine learning techniques are utilized to estimate the electronic band gap energy and forecast the band gap category of materials based on experimentally quantifiable properties. The determination of band gap energy is critical for…

Predictive models for student dropout, while often accurate, frequently rely on opportunistic feature sets and suffer from undocumented data leakage, limiting their explanatory power and institutional usefulness. This paper introduces a…

Many technological applications depend on the response of materials to electric fields, but available databases of such responses are limited. Here, we explore the infrared, piezoelectric and dielectric properties of inorganic materials by…

Directional area scattering factor (DASF) is a critical canopy structural parameter for vegetation monitoring. It provides an efficient tool for decoupling of canopy structure and leaf optics from canopy reflectance. Current standard…

Density Functional Theory (DFT) calculations have been widely used to predict the activity of catalysts based on the free energies of reaction intermediates. The incorporation of the state of the catalyst surface under the electrochemical…

Bandgaps in layered materials are critical for enabling functionalities such as tunable photodetection, efficient energy conversion, and nonlinear optical responses, which are essential for next-generation photonic and quantum devices. Gap…

Domain Generalized Semantic Segmentation (DGSS) is a critical yet challenging task, as domain shifts in unseen environments can severely compromise model performance. While recent studies enhance feature alignment by projecting features…

A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…

We present a complete set of chemo-structural descriptors to significantly extend the applicability of machine-learning (ML) in material screening and mapping energy landscape for multicomponent systems. These new descriptors allow…

Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…

Graph generation is a fundamental problem in graph learning with broad applications across Web-scale systems, knowledge graphs, and scientific domains such as drug and material discovery. Recent approaches leverage diffusion models for…

Prediction of the electronic structure of functional materials is essential for the engineering of new devices. Conventional electronic structure prediction methods based on density functional theory (DFT) suffer from not only high…

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…

Data-driven damage detection methods achieve damage identification by analyzing changes in damage-sensitive features (DSFs) derived from structural health monitoring (SHM) data. The core reason for their effectiveness lies in the fact that…

The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…