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In the self-consistent continuum solvation (SCCS) approach ($\textit{J. Chem. Phys.}$ 136, 064102 (2012)), the analytical expressions of the local solute-solvent interface functions determine the interface function and dielectric function…
Weather forecasting is essential for facilitating diverse socio-economic activity and environmental conservation initiatives. Deep learning techniques are increasingly being explored as complementary approaches to Numerical Weather…
A weakly magnetized neutron star (NS) undergoing disk accretion should release about a half of its power in a compact region known as the accretion boundary layer. Latitudinal spread of the accreted matter and efficient radiative cooling…
In the past decade, Resonant Inelastic X-ray Scattering (RIXS) has made remarkable progress as a spectroscopic technique. This is a direct result of the availability of high-brilliance synchrotron X-ray radiation sources and of advanced…
We report on the development of an original mesoscopic lattice model to predict structural, dynamical and capacitive properties of carbon-carbon supercapacitors. The model uses input from molecular simulations, such as free energy profiles…
We use a coarse-grained molecular model to study the self-assembly process of complexes of cationic and neutral lipids with DNA molecules ("lipoplexes") - a promising nonviral carrier of DNA for gene therapy. We identify the resulting…
Although point-based networks are demonstrated to be accurate for 3D point cloud modeling, they are still falling behind their voxel-based competitors in 3D detection. We observe that the prevailing set abstraction design for down-sampling…
Deep learning based methods have been widely applied to predict various kinds of molecular properties in the pharmaceutical industry with increasingly more success. Solvation free energy is an important index in the field of organic…
The observation and description of collective excitations in solids is a fundamental issue when seeking to understand the physics of a many-body system. Analysis of these excitations is usually carried out by measuring the dynamical…
Polarized Resonant Soft X-ray scattering (P-RSoXS) has emerged as a powerful synchrotron-based tool that combines principles of X-ray scattering and X-ray spectroscopy. P-RSoXS provides unique sensitivity to molecular orientation and…
Small-angle X-ray scattering (SAXS) and X-ray diffraction (XRD) techniques are widely used as analytical tools in the optimization and control of nanomaterial synthesis processes. In crystalline nanoparticle systems with size distribution,…
3D Gaussian Splatting (3DGS) has become a competitive approach for novel view synthesis (NVS) due to its advanced rendering efficiency through 3D Gaussian projection and blending. However, Gaussians are treated equally weighted for…
Weakly supervised semantic segmentation (WSSS) aims to produce pixel-wise class predictions with only image-level labels for training. To this end, previous methods adopt the common pipeline: they generate pseudo masks from class activation…
Implicit solvent models, such as Poisson-Boltzmann models, play important roles in computational studies of biomolecules. A vital step in almost all implicit solvent models is to determine the solvent-solute interface, and the solvent…
We present results of explicit asymptotic approximations applied to neutrino--electron scattering in a representative model of neutrino population evolution under conditions characteristic of core-collapse supernova explosions or binary…
Helium atom scattering (HAS) is a well established technique for examining the surface structure and dynamics of materials at atomic sized resolution. The HAS technique Helium spin-echo spectroscopy opens up the possibility of compressing…
In this work, we propose a novel approach for identifying, constructing, and validating precise and accurate universal relations for neutron star bulk quantities. A central element is simulation-based inference (SBI), which we adopt to…
Open-source 3D data processing libraries originally developed for computer vision and pattern recognition are used to align and compare molecular shapes and sub-shapes. Here, a shape is represented by a set of points distributed on the van…
Identifying model Hamiltonians is a vital step toward creating predictive models of materials. Here, we combine Bayesian optimization with the EDRIXS numerical package to infer Hamiltonian parameters from resonant inelastic X-ray scattering…
X-ray Photon Correlation Spectroscopy (XPCS) has emerged as a unique technique allowing the measurement of dynamics in materials on mesoscopic lengthscales. In particular, applications in soft matter physics cover a broad range of topics…