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A neuroevolution potential (NEP) for the ternary $\alpha$-Fe--C--H system was developed based on a database generated from spin-polarized density functional theory (DFT) calculations, achieving empirical potential efficiency with DFT…
The space-time adaptive ADER-DG finite element method with LST-DG predictor and a posteriori sub-cell ADER-WENO finite-volume limiting was used for simulation of multidimensional reacting flows with detonation waves. The presented numerical…
Despite recent advancement in 3D molecule conformation generation driven by diffusion models, its high computational cost in iterative diffusion/denoising process limits its application. In this paper, an equivariant consistency model…
This work introduces a novel adaptive mesh refinement (AMR) method that utilizes dominant balance analysis (DBA) for efficient and accurate grid adaptation in computational fluid dynamics (CFD) simulations. The proposed method leverages a…
In plasma edge simulations, the behavior of neutral particles is often described by a Boltzmann--BGK equation. Solving this kinetic equation and estimating the moments of its solution are essential tasks, typically carried out using Monte…
Energy-Based Models (EBMs) have been widely used for generative modeling. Contrastive Divergence (CD), a prevailing training objective for EBMs, requires sampling from the EBM with Markov Chain Monte Carlo methods (MCMCs), which leads to an…
Understanding and prediction of the chemical reactions are fundamental demanding in the study of many complex chemical systems. Reactive molecular dynamics (MD) simulation has been widely used for this purpose as it can offer atomic details…
An adpative integration technique for time advancement of particle motion in the context of coupled computational fluid dynamics (CFD) - discrete element method (DEM) simulations is presented in this work. CFD-DEM models provide an accurate…
We present a distilled multi-time-step (DMTS) strategy to accelerate molecular dynamics simulations using foundation neural network models. DMTS uses a dual-level neural network where the target accurate potential is coupled to a simpler…
Recent feature matching methods have achieved remarkable performance but lack efficiency consideration. In this paper, we revisit the mainstream detector-free matching pipeline and improve all its stages considering both accuracy and…
Computational Fluid Dynamics (CFD) simulations are essential for analyzing and optimizing fluid flows in a wide range of real-world applications. These simulations involve approximating the solutions of the Navier-Stokes differential…
The ever-increasing demand for broadband Internet access has motivated the further development of the digital subscriber line to the G.fast standard in order to expand its operational band from 106 MHz to 212 MHz. Conventional far-end…
In this work, a coarse-graining method previously proposed by the authors in a companion paper based on solving diffusion equations is applied to CFD-DEM simulations, where coarse graining is used to obtain solid volume fraction, particle…
Accurate prediction of physical fields is critical in various engineering applications, including thermal management in electronic systems, airfoil shape optimization in aerospace, and flow field control in hypersonic vehicles. This study…
The dynamical cluster-decay model (DCM) is developed further for the decay of hot and rotating compound nuclei (CN) formed in light heavy-ion reactions. The model is worked out in terms of only one parameter, namely the neck-length…
Evolutionary algorithms have been successful in solving multi-objective optimization problems (MOPs). However, as a class of population-based search methodology, evolutionary algorithms require a large number of evaluations of the objective…
Computational high-throughput virtual screening is essential for identifying redox-active molecules for sustainable applications such as electrochemical carbon capture. A primary challenge in this approach is the high computational cost…
Aerosol injectors applied in single-particle diffractive imaging experiments demonstrated their potential in efficiently delivering nanoparticles with high density. Continuous optimization of injector design is crucial for achieving…
Automated Machine Learning (AutoML) gained popularity due to the increased demand for Machine Learning (ML) specialists, allowing them to apply ML techniques effortlessly and quickly. AutoML implementations use optimisation methods to…
Generative artificial intelligence (AI) has been playing an important role in various domains. Leveraging its high capability to generate high-fidelity and diverse synthetic data, generative AI is widely applied in diagnostic tasks, such as…