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Coarse-grained modeling and efficient computer simulations are critical to the study of complex molecular processes with many degrees of freedom and multiple spatiotemporal scales. Variational implicit-solvent model (VISM) for biomolecular…

A coarse-grained simulation method to predict NMR spectra of ions diffusing in porous carbons is proposed. The coarse-grained model uses input from molecular dynamics simulations such as the free-energy profile for ionic adsorption, and…

This chapter introduces the use of X-ray absorption spectroscopy (XAS) in studying the local electronic and atomic structure of high-entropy materials. The element selectivity of XAS makes it particularly suitable to address the challenges…

This paper considers application of the SALSA algorithm as a method of forecasting and applies it to simulated electrical signal, temperature recording from the Australian Bureau of Meteorology and stock prices from the Australian stock…

Accurate estimation of the speed-of-sound (SoS) is important for ultrasound (US) image reconstruction techniques and tissue characterization. Various approaches have been proposed to calculate SoS, ranging from tomography-inspired…

3D Gaussian Splatting (3DGS) has achieved impressive rendering performance in novel view synthesis. However, its efficacy diminishes considerably in sparse image sequences, where inherent data sparsity amplifies geometric uncertainty during…

This work introduces a model-independent, dimensionless metric for predicting optimal measurement duration in time-resolved Small-Angle Neutron Scattering (SANS) using early-time data. Built on a Gaussian Process Regression (GPR) framework,…

X-ray absorption spectroscopy (XAS) is a powerful experimental technique to probe the local order in materials with core electron excitations. Experimental interpretation requires supporting theoretical calculations. For water, these…

Implicit Neural Representations (INR) have been successfully employed for Arbitrary-scale Super-Resolution (ASR). However, INR-based models need to query the multi-layer perceptron module numerous times and render a pixel in each query,…

Accurate segmentation of anatomical structures in ultrasound (US) images, particularly small ones, is challenging due to noise and variability in imaging conditions (e.g., probe position, patient anatomy, tissue characteristics and…

Assessing the naturalness of speech using mean opinion score (MOS) prediction models has positive implications for the automatic evaluation of speech synthesis systems. Early MOS prediction models took the raw waveform or amplitude spectrum…

X-ray absorption spectroscopy (XAS) is a premier technique for materials characterization, providing key information about the local chemical environment of the absorber atom. In this work, we develop a database of sulfur K-edge XAS spectra…

We introduce Neural Dynamical Systems (NDS), a method of learning dynamical models in various gray-box settings which incorporates prior knowledge in the form of systems of ordinary differential equations. NDS uses neural networks to…

Machine learning methods for identifying molecular structures from tandem mass spectra (MS/MS) have advanced rapidly, yet current approaches still exhibit significant error rates. In high-stakes applications such as clinical metabolomics…

The Super-Scaling Approach (SuSA) model, based on the analogies between electron and neutrino interactions with nuclei, is reviewed and its application to the description of neutrino-nucleus scattering is presented. The contribution of both…

Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…

Existing deep neural network based salient object detection (SOD) methods mainly focus on pursuing high network accuracy. However, those methods overlook the gap between network accuracy and prediction confidence, known as the confidence…

Maxwell equations generally explain the propagation of light through an arbitrary medium by using wave mechanics. However, scientific evidence since Newton suggest a discrete interpretation of light more generally explains its nature. This…

Synthetic Aperture Sonar (SAS) imaging has become a crucial technology for underwater exploration because of its unique ability to maintain resolution at increasing ranges, a characteristic absent in conventional sonar techniques. However,…

Grazing-Incidence Small-Angle X-ray Scattering (GISAXS) is a modern imaging technique used in material research to study nanoscale materials. Reconstruction of the parameters of an imaged object imposes an ill-posed inverse problem that is…