相关论文: Machine learning analysis of structural data to pr…
When the electric conductance of a nano-sized metal is measured at low temperatures, it often exhibits complex but reproducible patterns as a function of external magnetic fields, called quantum fingerprints in electric conductance. Such…
The self-consistent field (SCF) generation of the three-dimensional (3D) electron density distribution ($\rho$) represents a fundamental aspect of density functional theory (DFT) and related first-principles calculations, and how one can…
Choosing optimal representation methods of atomic and electronic structures is essential when machine learning properties of materials. We address the problem of representing quantum states of electrons in a solid for the purpose of machine…
We present a machine learning based model that can predict the electronic structure of quasi-one-dimensional materials while they are subjected to deformation modes such as torsion and extension/compression. The technique described here…
Scanning probe experiments such as scanning tunneling microscopy (STM) and atomic force microscopy (AFM) on strongly correlated electronic systems often reveal complex pattern formation on multiple length scales. By studying the universal…
We develop the machine learning capability to predict a time sequence of in-situ transmission electron microscopy (TEM) video frames based on the combined long-short-term-memory (LSTM) algorithm and the features de-entanglement method. We…
Machine learning of atomic-scale properties is revolutionizing molecular modelling, making it possible to evaluate inter-atomic potentials with first-principles accuracy, at a fraction of the costs. The accuracy, speed and reliability of…
Finding efficient means of fingerprinting microstructural information is a critical step towards harnessing data-centric machine learning approaches. A statistical framework is systematically developed for compressed characterisation of a…
Isolating the features associated with different materials growth conditions is important to facilitate the tuning of these conditions for effective materials growth and characterization. This study presents machine learning models for…
In context of the universal presence of defects in additively manufactured (AM) metals, efficient computational tools are required to rapidly screen AM microstructures for mechanical integrity. To this end, a deep learning approach is used…
Inelastic mechanical responses in solids, such as plasticity, damage and crack initiation, are typically modeled in constitutive ways that display microstructural and loading dependence. Nevertheless, {linear} elasticity at infinitesimal…
Acoustic emission signals have been shown to accompany avalanche-like events in materials, such as dislocation avalanches in crystalline solids, collapse of voids in porous matter or domain wall movement in ferroics. The data provided by…
Accurate and reliable building footprint maps are vital to urban planning and monitoring, and most existing approaches fall back on convolutional neural networks (CNNs) for building footprint generation. However, one limitation of these…
Materials engineering using atomistic modeling is an essential tool for the development of qubits and quantum sensors. Traditional density-functional theory (DFT) does however not adequately capture the complete physics involved, including…
A semiclassical analysis of a two-dimensional electron droplet in a high, nonuniform magnetic field predicts that the droplet will form ``fingered'' patterns upon increasing the number of electrons. We construct explicit examples of these…
Detecting structure in data is the first step to arrive at meaningful representations for systems. This is particularly challenging for dislocation networks evolving as a consequence of plastic deformation of crystalline systems. Our study…
We introduce scalable machine learning models to accurately predict two key quantum transport properties, the transmission coefficient T(E) and average local density of states (Average-LDOS) in two-dimensional (2D) hexagonal materials with…
A conditional diffusion model has been developed to analyze intricate conductance fluctuations called universal conductance fluctuations or quantum fingerprints appearing in quantum transport phenomena. The model reconstructs impurity…
Relevant to broad applied fields and natural processes, interfacial ionic hydrates has been widely studied by ultrahigh-resolution atomic force microscopy (AFM). However, the complex relationship between AFM signal and the investigated…
We have recently shown that by using a scaling approach for randomly distributed topological defects in graphene, reliable estimates for transmission properties of macroscopic samples can be calculated based even on single-defect…