相关论文: Machine learning analysis of structural data to pr…

This study, conducted in 2017, explores the use of Machine learning algorithms to predict Characteristics of Transmission Lines such as Impedance or resonance frequency using design parameters of Transmission Lines. Using formulas and…

Among newly discovered two-dimensional (2D) materials, semiconducting ultrathin sheets of MoS2 show potential for nanoelectronics. However, the carrier mobility in MoS2 is limited by scattering from surface impurities and the substrate. To…

Recent advances in scanning transmission electron and scanning probe microscopies have opened exciting opportunities in probing the materials structural parameters and various functional properties in real space with angstrom-level…

Structural and topological information play a key role in modeling flow and transport through fractured rock in the subsurface. Discrete fracture network (DFN) computational suites such as dfnWorks are designed to simulate flow and…

The study of the electronic properties of charged defects is crucial for our understanding of various electrical properties of materials. However, the high computational cost of density functional theory (DFT) hinders the research on large…

This paper introduces a machine learning approach to take a nonlinear differential-equation model that exhibits qualitative agreement with a physical experiment over a range of parameter values and produce a hybrid model that also exhibits…

Deep learning models are widely used for the data-driven design of materials based on atomic force microscopy (AFM) and other scanning probe microscopy. These tools enhance efficiency in inverse design and characterization of materials.…

Four-dimensional scanning transmission electron microscopy (4D-STEM) of local atomic diffraction patterns is emerging as a powerful technique for probing intricate details of atomic structure and atomic electric fields. However, efficient…

Design and analysis of inelastic materials requires prediction of physical responses that evolve under loading. Numerical simulation of such behavior using finite element (FE) approaches can call for significant time and computational…

The understanding of the material properties of the layered transition metal dichalcogenides (TMDs) is critical for their applications in structural composites. The data-driven machine learning (ML) based approaches are being developed in…

The morphology of block copolymers (BCPs) critically influences material properties and applications. This work introduces a machine learning (ML)-enabled, high-throughput framework for analyzing grazing incidence small-angle X-ray…

The capabilities of image probe experiments are rapidly expanding, providing new information about quantum materials on unprecedented length and time scales. Many such materials feature inhomogeneous electronic properties with intricate…

Predicting absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties remains a critical bottleneck in drug discovery. While molecular fingerprints effectively capture local structural features, they struggle to…

Strongly correlated materials exhibit complex electronic phenomena that are challenging to capture with traditional theoretical methods, yet understanding these systems is crucial for discovering new quantum materials. Addressing the…

Atomic force microscopy (AFM) is a key tool for characterising nanoscale structures, with functionalised tips now offering detailed images of the atomic structure. In parallel, AFM simulations using the particle probe model provide a…

Disordered elemental semiconductors, most notably a-C and a-Si, are ubiquitous in a myriad of different applications. These exploit their unique mechanical and electronic properties. In the past couple of decades, density functional theory…

The dream of machine learning in materials science is for a model to learn the underlying physics of an atomic system, allowing it to move beyond interpolation of the training set to the prediction of properties that were not present in the…

In microfluidic systems, droplets undergo intricate deformations as they traverse flow-focusing junctions, posing a challenging task for accurate measurement, especially during short transit times. This study investigates the physical…

Partial discharge originates from microscopic insulation imperfections in high-voltage apparatus and is widely considered a critical marker of incipient deterioration. Conventional partial discharge detection methods are typically…

Molecular fingerprints, i.e. feature vectors describing atomistic neighborhood configurations, is an important abstraction and a key ingredient for data-driven modeling of potential energy surface and interatomic force. In this paper, we…