Neural‐Network Potential for Defect Formation Induced by Knock‐On Irradiation Damage in 4H‐SiC
Sign Up to like & getrecommendations! Published in 2025 at "Advanced Electronic Materials"
DOI: 10.1002/aelm.202400911
Abstract: Understanding the microscopic mechanism of the irradiation damage in silicon carbide (SiC) is of great importance for improving the irradiation resistance and the ion implantation processes of SiC‐based devices. Currently, the atomic‐scale simulations of the… read more here.
Keywords: damage sic; network potential; irradiation; irradiation damage ... See more keywords
A Shapley value representation of network potentials
Sign Up to like & getrecommendations! Published in 2018 at "International Journal of Game Theory"
DOI: 10.1007/s00182-017-0605-7
Abstract: We consider network formation games by Jackson and Wolinsky (J Econ Theory 71:44–74, 1996) and characterize the class of games that have a network potential. We show that there exists a network potential if and… read more here.
Keywords: network potential; shapley value; network; representation network ... See more keywords
Surface-Dependent Interfacial Concentration of Oxygen Confined within Pd Interlayers: Molecular Dynamics with a Neural Network Potential.
Sign Up to like & getrecommendations! Published in 2025 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.5c15915
Abstract: Obtaining a detailed understanding of the interfacial dynamics of oxygen on palladium surfaces is crucial for industrial applications. However, it remains challenging to develop reaction-transport coupling mechanisms to enhance the activity and stability of Pd-based… read more here.
Keywords: network potential; within interlayers; surface; molecular dynamics ... See more keywords
An Ab Initio Neural Network Potential Energy Surface for the Dimer of Formic Acid and Further Quantum Tunneling Dynamics
Sign Up to like & getrecommendations! Published in 2023 at "ACS Omega"
DOI: 10.1021/acsomega.3c02169
Abstract: We construct a full-dimensional ab initio neural network potential energy surface (PES) for the isomerization system of the formic acid dimer (FAD). This is based upon ab initio calculations using the DLPNO-CCSD(T) approach with the… read more here.
Keywords: neural network; network; initio neural; potential energy ... See more keywords
Neural Network Potential with Multiresolution Approach Enables Accurate Prediction of Reaction Free Energies in Solution
Sign Up to like & getrecommendations! Published in 2024 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.4c17015
Abstract: We present the design and implementation of a novel neural network potential (NNP) and its combination with an electrostatic embedding scheme, commonly used within the context of hybrid quantum-mechanical/molecular-mechanical (QM/MM) simulations. Substitution of a computationally… read more here.
Keywords: network potential; free energies; potential multiresolution; approach ... See more keywords
Recent Implementations in LASP 3.0: Global Neural Network Potential with Multiple Elements and Better Long-Range Description
Sign Up to like & getrecommendations! Published in 2021 at "Chinese Journal of Chemical Physics"
DOI: 10.1063/1674-0068/cjcp2108145
Abstract: LASP (large-scale atomistic simulation with neural network potential) software developed by our group since 2018 is a powerful platform (www.lasphub.com) for performing atomic simulation of complex materials. The software integrates the neural network (NN) potential… read more here.
Keywords: neural network; end document; begin document; document end ... See more keywords
High accuracy and transferability of a neural network potential through charge equilibration for calcium fluoride
Sign Up to like & getrecommendations! Published in 2017 at "Physical Review B"
DOI: 10.1103/physrevb.95.104105
Abstract: Somayeh Faraji,1 S. Alireza Ghasemi,1,* Samare Rostami,1 Robabe Rasoulkhani,1 Bastian Schaefer,2 Stefan Goedecker,2 and Maximilian Amsler3 1Institute for Advanced Studies in Basic Sciences, P.O. Box 45195-1159, Zanjan, Iran 2Department of Physics, Klingelbergstrasse 82, 4056 Basel,… read more here.
Keywords: network potential; accuracy transferability; high accuracy; transferability neural ... See more keywords
ADAMTS5 in Osteoarthritis: Biological Functions, Regulatory Network, and Potential Targeting Therapies
Sign Up to like & getrecommendations! Published in 2021 at "Frontiers in Molecular Biosciences"
DOI: 10.3389/fmolb.2021.703110
Abstract: ADAMTS5 is involved in the pathogenesis of OA. As the major aggrecanase-degrading articular cartilage matrix, ADAMTS5, has been regarded as a potential target for OA treatment. We here provide an updated insight on the regulation… read more here.
Keywords: network potential; regulatory network; adamts5 osteoarthritis; biological functions ... See more keywords
A Convolutional Neural Network as a Potential Tool for Camouflage Assessment
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DOI: 10.3390/app15095066
Abstract: Camouflage evaluation is traditionally evaluated through human visual search and detection experiments, which are time-consuming and resource intensive. To address this, we explored whether a pre-trained convolutional neural network (YOLOv4-tiny) can provide an automated, image-based… read more here.
Keywords: convolutional neural; network potential; camouflage effectiveness; neural network ... See more keywords
Theoretical Prediction of Thermal Expansion Anisotropy for Y2Si2O7 Environmental Barrier Coatings Using a Deep Neural Network Potential and Comparison to Experiment
Sign Up to like & getrecommendations! Published in 2024 at "Materials"
DOI: 10.3390/ma17020286
Abstract: Environmental barrier coatings (EBCs) are an enabling technology for silicon carbide (SiC)-based ceramic matrix composites (CMCs) in extreme environments such as gas turbine engines. However, the development of new coating systems is hindered by the… read more here.
Keywords: thermal expansion; network potential; environmental barrier; deep neural ... See more keywords
Simulating lattice thermal conductivity in semiconducting materials using high-dimensional neural network potential
Sign Up to like & getrecommendations! Published in 2019 at "Applied Physics Express"
DOI: 10.7567/1882-0786/ab36bc
Abstract: We demonstrate that a high-dimensional neural network potential (HDNNP) can predict the lattice thermal conductivity of semiconducting materials with an accuracy comparable to that of density functional theory (DFT) calculation. After a training procedure based… read more here.
Keywords: network potential; high dimensional; dimensional neural; thermal conductivity ... See more keywords