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Single molecule X-ray scattering experiments using free electron lasers hold the potential to resolve both single structures and structural ensembles of biomolecules. However, molecular electron density determination has so far not been…
Classical molecular dynamics (MD) simulations enable modeling of materials and examination of microscopic details that are not accessible experimentally. The predictive capability of MD relies on the force field (FF) used to describe…
Most computer aided pathology detection systems rely on large volumes of quality annotated data to aid diagnostics and follow up procedures. However, quality assuring large volumes of annotated medical image data can be subjective and…
A way to improve the accuracy of the spectral properties in density functional theory (DFT) is to impose constraints on the effective, Kohn-Sham (KS), local potential [J. Chem. Phys. {\bf 136}, 224109 (2012)]. As illustrated, a convenient…
Cross-Domain Few-shot Semantic Segmentation (CD-FSS) aims to train generalized models that can segment classes from different domains with a few labeled images. Previous works have proven the effectiveness of feature transformation in…
A benchmark ab initio and density functional (DFT) study has been carried out on the electron affinities of the first- and second-row atoms. The ab initio study involves basis sets of $spdfgh$ and $spdfghi$ quality, extrapolations to the…
Linear-scaling implementations of density functional theory (DFT) reach their intended efficiency regime only when applied to systems having a physical size larger than the range of their Kohn-Sham density matrix (DM). This causes a problem…
In optoacoustic (photoacoustic) tomography, several parameters related to tissue and detector features are needed for image formation, but they may not be known a priori. An autofocus (AF) algorithm is generally used to estimate these…
State filtering is a key problem in many signal processing applications. From a series of noisy measurement, one would like to estimate the state of some dynamic system. Existing techniques usually adopt a Gaussian noise assumption which…
3D single-photon LiDAR imaging plays an important role in numerous applications. However, long acquisition times and significant data volumes present a challenge to LiDAR imaging. This paper proposes a task-optimized adaptive sampling…
In this paper, we propose a Dual Focal Loss (DFL) function, as a replacement for the standard cross entropy (CE) function to achieve a better treatment of the unbalanced classes in a dataset. Our DFL method is an improvement on the recently…
Medical image analysis typically includes several tasks such as enhancement, segmentation, and classification. Traditionally, these tasks are implemented using separate deep learning models for separate tasks, which is not efficient because…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
Due to its favorable computational efficiency time-dependent (TD) density functional theory (DFT) enables the prediction of electronic spectra in a high-throughput manner across chemical space. Its predictions, however, can be quite…
We treat an image restoration problem with a Poisson noise chan- nel using a Bayesian framework. The Poisson randomness might be appeared in observation of low contrast object in the field of imaging. The noise observation is often hard to…
The $N$-particle wavefunction has too many dimensions for a direct time propagation of a many-body system according to the time-dependent Schr\"odinger equation (TDSE). On the other hand, time-dependent density functional theory (TDDFT)…
The task of deducing three-dimensional molecular configurations from their two-dimensional graph representations holds paramount importance in the fields of computational chemistry and pharmaceutical development. The rapid advancement of…
Scalable atom-based quantum platforms for simulation, computing, and metrology require fast high-fidelity, low-loss imaging of individual atoms. Standard fluorescence detection methods rely on continuous cooling, limiting the detection…
Strongly correlated systems containing d/f-electrons present a challenge to conventional density functional theory (DFT), such as the widely used local density approximation (LDA) or generalized gradient approximation (GGA). In this work,…
Multi-reference alignment (MRA) is the problem of recovering a signal from its multiple noisy copies, each acted upon by a random group element. MRA is mainly motivated by single-particle cryo-electron microscopy (cryo-EM) that has recently…