相关论文: Interactive Human-Machine Learning Framework for M…

Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled…

This paper reviews past and ongoing efforts in using high-throughput ab-inito calculations in combination with machine learning models for materials design. The primary focus is on bulk materials, i.e., materials with fixed, ordered,…

A dielectric nonlinear response in model two-phase composites, prepared from a displacive ferroelectric material with a dominant dielectric response due to a single oscillator ferroelectric mode and a dielectric material, is characterized…

The predictive capabilities of machine learning (ML) models used in materials discovery are typically measured using simple statistics such as the root-mean-square error (RMSE) or the coefficient of determination ($r^2$) between…

We establish a time-stepping learning algorithm and apply it to predict the solution of the partial differential equation of motion in micromagnetism as a dynamical system depending on the external field as parameter. The data-driven…

Hafnium oxide (HfO2)-based ferroelectrics offer remarkable promise for memory and logic devices in view of their compatibility with traditional silicon CMOS technology, high switchable polarization, good endurance and thickness scalability.…

Time-lapse electrical resistivity tomography (ERT) is a popular geophysical method to estimate three-dimensional (3D) permeability fields from electrical potential difference measurements. Traditional inversion and data assimilation methods…

Particle-induced wear is a critical concern in bulk material handling systems, where abrasive interactions accelerate equipment degradation, increase maintenance needs, and raise operational costs. The Discrete Element Method (DEM) and…

Using machine learning (ML) techniques in general and deep learning techniques in specific needs a certain amount of data often not available in large quantities in technical domains. The manual inspection of machine tool components and the…

Dual-energy computed tomography (DECT) utilizes separate X-ray energy spectra to improve multi-material decomposition (MMD) for various diagnostic applications. However accurate decomposing more than two types of material remains…

Following demands for materials with peculiar transport properties, e.g. in magnetoelectronics or thermoelectrics, there is a need for materials modeling at the quantum-mechanical level. We combine density-functional with various…

The predictive performance screening of novel compounds can significantly promote the discovery of efficient, cheap, and non-toxic thermoelectric materials. Large efforts to implement machine-learning techniques coupled to materials…

The electron density is a key parameter to characterize any plasma. Most of the plasma applications and research in the area of low-temperature plasmas (LTPs) are based on the accurate estimations of plasma density and plasma temperature.…

Machine learning has revolutionized materials design, yet predicting complex properties like alloy ductility remains challenging due to the influence of processing conditions and microstructural features that resist quantification through…

Bulk materials are governed by both short-range and long-range interactions, both of which are naturally captured in conventional density functional theory (DFT) calculations through Ewald summation of electrostatic contributions. In…

Accurately predicting molecular properties is a challenging but essential task in drug discovery. Recently, many mono-modal deep learning methods have been successfully applied to molecular property prediction. However, the inherent…

In computational materials science, a common means for predicting macroscopic (e.g., mechanical) properties of an alloy is to define a model using combinations of descriptors that depend on some material properties (elastic constants,…

Machine learning models are being used extensively in many important areas, but there is no guarantee a model will always perform well or as its developers intended. Understanding the correctness of a model is crucial to prevent potential…

Micro expression recognition (MER) is a very challenging area of research due to its intrinsic nature and fine-grained changes. In the literature, the problem of MER has been solved through handcrafted/descriptor-based techniques. However,…

Rapid progress in aberration corrected electron microscopy necessitates development of robust methods for the identification of phases, ferroic variants, and other pertinent aspects of materials structure from imaging data. While…