相关论文: Towards Space Group Determination from EBSD Patter…
Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well-suited to determine the structure of molecules and materials in powdered form. Structure determination usually proceeds by finding the best match between experimentally…
Crystal structure prediction (CSP), which aims to predict the three-dimensional atomic arrangement of a crystal from its composition, is central to materials discovery and mechanistic understanding. However, given the composition in a unit…
Fluid ferroelectrics, a recently discovered class of liquid crystals that exhibit switchable, long-range polar order, offer opportunities in ultrafast electro-optic technologies, responsive soft matter, and next-generation energy materials.…
Three dimensional electron back-scattered diffraction (EBSD) microscopy is a critical tool in many applications in materials science, yet its data quality can fluctuate greatly during the arduous collection process, particularly via…
Rotational symmetry is a defining feature of many tomography systems, including computed tomography (CT) and emission computed tomography (ECT), where detectors are arranged in a circular or periodically rotating configuration. This study…
Constructing of molecular structural models from Cryo-Electron Microscopy (Cryo-EM) density volumes is the critical last step of structure determination by Cryo-EM technologies. Methods have evolved from manual construction by structural…
High-throughput screening has become one of the major strategies for the discovery of novel functional materials. However, its effectiveness is severely limited by the lack of quantity and diversity of known materials deposited in the…
Efficiently predicting properties of porous crystalline materials has great potential to accelerate the high throughput screening process for developing new materials, as simulations carried out using first principles model are often…
Machine learning has revolutionized many fields, including materials science. However, predicting properties of crystalline materials using machine learning faces challenges in input encoding, output versatility, and interpretability. We…
A new method has been developed for the correction of the distortions and/or enhanced phase differentiation in Electron Backscatter Diffraction (EBSD) data. Using a multi-modal data approach, the method uses segmented images of the phase of…
In this paper, a dataset of one-dimensional powder diffraction patterns was designed with new strategy to train Convolutional Neural Networks for predicting space groups. The diffraction pattern was calculated based on lattice parameters…
Crystal-graph attention networks have emerged recently as remarkable tools for the prediction of thermodynamic stability and materials properties from unrelaxed crystal structures. Previous networks trained on two million materials…
In this paper, we demonstrate a computationally efficient new approach based on deep learning (DL) techniques for analysis, design, and optimization of electromagnetic (EM) nanostructures. We use the strong correlation among features of a…
Accurate determination of crystal structures is central to materials science, underpinning the understanding of composition-structure-property relationships and the discovery of new materials. Powder X-ray diffraction is a key technique in…
In the domain of battery research, the processing of high-resolution microscopy images is a challenging task, as it involves dealing with complex images and requires a prior understanding of the components involved. The utilization of deep…
Techniques for training artificial neural networks (ANNs) and convolutional neural networks (CNNs) using simulated dynamical electron diffraction patterns are described. The premise is based on the following facts. First, given a suitable…
This paper presents a challenging computer vision task, namely the detection of generic components on a PCB, and a novel set of deep-learning methods that are able to jointly leverage the appearance of individual components and the…
We present here a new approach for using the intelligence aspects of artificial intelligence for knowledge discovery rather than device optimization in electromagnetic (EM) nanostructures. This approach uses training data obtained through…
Real-time simulation of elastic structures is essential in many applications, from computer-guided surgical interventions to interactive design in mechanical engineering. The Finite Element Method is often used as the numerical method of…
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…