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The stochastic simulation algorithm (SSA) is widely used to perform exact forward simulation of discrete stochastic processes in biology. However, the computational cost, driven by sequential event-by-event sampling across large ensembles,…
Numerous numerical studies have shown that geminal-based methods are a promising direction to model strongly correlated systems with low computational costs. Several strategies have been introduced to capture the missing dynamical…
Diffusion models play a pivotal role in contemporary generative modeling, claiming state-of-the-art performance across various domains. Despite their superior sample quality, mainstream diffusion-based stochastic samplers like DDPM often…
We discuss the efficiency of Monte Carlo methods in solving continuum radiative transfer problems. The sampling of the radiation field and convergence of dust temperature calculations in the case of optically thick clouds are both studied.…
Dual-energy computed tomography (DECT) has been widely used to obtain quantitative elemental composition of imaged subjects for personalized and precise medical diagnosis. Compared with DECT leveraging advanced X-ray source and/or detector…
We develop methods for parameter estimation in settings with large-scale data sets, where traditional methods are no longer tenable. Our methods rely on stochastic approximations, which are computationally efficient as they maintain one…
Molecular dynamics (MD) simulations provide detailed insight into atomic-scale mechanisms but are inherently restricted to small spatio-temporal scales. Coarse-grained molecular dynamics (CGMD) techniques allow simulations of much larger…
We present a detailed discussion of our novel diagrammatic coupled cluster Monte Carlo (diagCCMC) [Scott et al. J. Phys. Chem. Lett. 2019, 10, 925]. The diagCCMC algorithm performs an imaginary-time propagation of the similarity-transformed…
Block coordinate descent (BCD) methods approach optimization problems by performing gradient steps along alternating subgroups of coordinates. This is in contrast to full gradient descent, where a gradient step updates all coordinates…
We revisit two basic Direct Simulation Monte Carlo Methods to model aggregation kinetics and extend them for aggregation processes with collisional fragmentation (shattering). We test the performance and accuracy of the extended methods and…
Aims. Monte Carlo Radiative Transfer (MCRT) simulations are a powerful tool for understanding the role of dust in astrophysical systems and its influence on observations. However, due to the strong coupling of the radiation field and medium…
This paper proposes a data-driven version of the Benders decomposition algorithm applied to the stochastic unit commitment (SUC) problem. The proposed methodology aims at finding a trade-off between the size of the Benders master problem…
This study presents a novel coupled mechano-electro-chemical formulation for predicting stress corrosion cracking (SCC) phenomena in steel structures using the phase field method. SCC is a complex damage process that arises from the…
High-quality, high-resolution medical imaging is essential for clinical care. Raman-based biomedical optical imaging uses non-ionizing infrared radiation to evaluate human tissues in real time and is used for early cancer detection, brain…
A major difficulty in quantum simulation is the adequate treatment of a large collection of entangled particles, synonymous with electron correlation in electronic structure theory, with coupled cluster (CC) theory being the leading…
We develop a new randomized iterative algorithm---stochastic dual ascent (SDA)---for finding the projection of a given vector onto the solution space of a linear system. The method is dual in nature: with the dual being a non-strongly…
For dose calculations in ion beam therapy, it is vital to accurately determine the relative stopping power (RSP) distribution within the treated volume. Currently, RSP values are extrapolated from Hounsfield units (HU), measured with x-ray…
The hostile condition in a fusion tokomak reactor poses the main challenge in the development and design of in-vessel components such as divertor and breeding blanket due to fusion relevant irradiation conditions (14 MeV) and large thermal…
Several emerging microscopy imaging methods rely on complex interactions between the incident light and the sample. These include interferometry, spectroscopy, and nonlinear optics. Reconstructing a sample from the measured scattered field…
Spectral residual methods are powerful tools for solving nonlinear systems of equations without derivatives. In a recent paper, it was shown that an acceleration technique based on the Sequential Secant Method can greatly improve its…