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Singlet fission (SF) is a multi-exciton generation process that could be harnessed to improve the efficiency of photovoltaic devices. Experimentally, systems derived from the pentacene molecule have been shown to exhibit ultrafast SF with…
Single-particle cryo-electron microscopy (cryo-EM) has recently joined X-ray crystallography and NMR spectroscopy as a high-resolution structural method to resolve biological macromolecules. In a cryo-EM experiment, the microscope produces…
Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…
Impulsive noise poses a significant challenge to the reliability of wireless communication systems, necessitating accurate estimation of its statistical parameters for effective mitigation. This paper introduces a multitask learning (MTL)…
One of the major challenges of employing a dual-frequency phase-shifting algorithm for phase retrieval is its sensitivity to noise. Yun et. al [H Yun, B Li, S Zhang. 2017] proposed a dual-frequency method based on the Fourier transform…
Photoacoustic microscopy holds the potential to measure biomarkers' structural and functional status without labels, which significantly aids in comprehending pathophysiological conditions in biomedical research. However, conventional…
Classification is one of the core problems in Computer-Aided Diagnosis (CAD), targeting for early cancer detection using 3D medical imaging interpretation. High detection sensitivity with desirably low false positive (FP) rate is critical…
Multi-target detection (MTD) is the problem of estimating an image from a large, noisy measurement that contains randomly translated and rotated copies of the image. Motivated by the single-particle cryo-electron microscopy technology, we…
We present an algorithm and its parallel implementation for solving a self consistent problem as encountered in Hartree Fock or Density Functional Theory. The algorithm takes advantage of the sparsity of matrices through the use of local…
A combination of systematic density functional theory (DFT) calculations and machine learning techniques has a wide range of potential applications. This study presents an application of the combination of systematic DFT calculations and…
The matched filter (MF) represents one of the main tools to detect signals from known sources embedded in the noise. In the Gaussian case the noise is assumed to be the realization of a Gaussian random field (GRF). The most important…
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…
As a critical modality for structural biology, cryogenic electron microscopy (cryo-EM) facilitates the determination of macromolecular structures at near-atomic resolution. The core computational task in single-particle cryo-EM is to…
We introduce a framework for recovering an image from its rotationally and translationally invariant features based on autocorrelation analysis. This work is an instance of the multi-target detection statistical model, which is mainly used…
Fitting a theoretical model to experimental data in a Bayesian manner using Markov chain Monte Carlo typically requires one to evaluate the model thousands (or millions) of times. When the model is a slow-to-compute physics simulation,…
Unsupervised feature selection (UFS) is widely applied in machine learning and pattern recognition. However, most of the existing methods only consider a single sparsity, which makes it difficult to select valuable and discriminative…
In recent years, researchers pay growing attention to the few-shot learning (FSL) task to address the data-scarce problem. A standard FSL framework is composed of two components: i) Pre-train. Employ the base data to generate a CNN-based…
Differentiating signals from the background in micrographs is a critical initial step for cryogenic electron microscopy (cryo-EM), yet it remains laborious due to low signal-to-noise ratio (SNR), the presence of contaminants and densely…
The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of Density Functional Theory (DFT). However, running large simulation cells with DFT is…
Understanding many processes, e.g. fusion experiments, planetary interiors and dwarf stars, depends strongly on microscopic physics modeling of warm dense matter (WDM) and hot dense plasma. This complex state of matter consists of a…