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Non-equilibrium molecular dynamics (NEMD) techniques are widely used for investigating lattice thermal conductivity. Recently, machine learning force fields (MLFFs) have emerged as a promising approach to enhance the precision in NEMD…
The efficient construction of accurate channel knowledge maps (CKMs) is crucial for unleashing the full potential of environment-aware wireless networks, yet it remains a difficult ill-posed problem due to the sparsity of available…
Following our previous work (J. Phys. Chem. Lett., 2026, 17, 5, 1288-1295), we propose the DMTS-NC approach, a distilled multi-time-step (DMTS) strategy using non-conservative (NC) forces to further accelerate atomistic molecular dynamics…
The probability distribution describing the state of a Stochastic Reaction Network evolves according to the Chemical Master Equation (CME). It is common to estimated its solution using Monte Carlo methods such as the Stochastic Simulation…
This paper explores the utility of diffusion-based models for anomaly detection, focusing on their efficacy in identifying deviations in both compact and high-resolution datasets. Diffusion-based architectures, including Denoising Diffusion…
Valence excitation spectra are computed for all deep-center silicon-vacancy defect types in 3C, 4H, and 6H silicon carbide (SiC) and comparisons are made with literature photoluminescence measurements. Nuclear geometries surrounding the…
Diffusion Transformers require repeated denoiser evaluations during iterative sampling, making inference computationally expensive. Cache-based acceleration reduces this cost by reusing intermediate representations across denoising steps,…
Simulations of laser-induced electron dynamics in a molecular system are performed using time-dependent (TD) equation-of-motion (EOM) coupled-cluster (CC) theory. The target system has been chosen to highlight potential shortcomings of…
For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to…
A second-order $L$-stable exponential time-differencing (ETD) method is developed by combining an ETD scheme with approximating the matrix exponentials by rational functions having real distinct poles (RDP), together with a dimensional…
We study the cross-entropy method (CEM) for the non-convex optimization of a continuous and parameterized objective function and introduce a differentiable variant that enables us to differentiate the output of CEM with respect to the…
Recent research on robot manipulation based on Behavior Cloning (BC) has made significant progress. By combining diffusion models with BC, diffusion policiy has been proposed, enabling robots to quickly learn manipulation tasks with high…
A dynamic mode decomposition (DMD) based reduced-order model (ROM) is developed for tracking, detection, and prediction of kinetic plasma behavior. DMD is applied to the high-fidelity kinetic plasma model based on the electromagnetic…
In this report, we propose a divergence-free preserving mixed finite element method (FEM) for the system of nonlinear fourth-order thermally driven active fluid equations. By introducing two auxiliary variables, we lower the complexity of…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
Conventional molecular dynamics (MD) simulations struggle when simulating particles with steeply varying interaction potentials, due to the need to use a very short time step. Here, we demonstrate that an event-driven Monte Carlo (EDMC)…
Calibrating chemical kinetics in a reaction-diffusion system is challenging because of complex dynamics governed by tightly coupled chemistry and transport, while experimental observations are often sparse and noisy. We propose a physics…
A new combined PIC-MCC approach is developed for accurate and fast simulation of a radio frequency discharge at low gas pressure and high density of plasma. Test calculations of transition between different modes of electron heating in a…
A cellular automaton (CA)-based modeling approach to simulate wildfire spread, emphasizing its strengths in capturing complex fire dynamics and its integration with geographic information systems (GIS). The model introduces an enhanced…
This paper deals with the asymptotic behavior and FEM error analysis of a class of strongly damped wave equations using a semidiscrete finite element method in spatial directions combined with a finite difference scheme in the time…