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
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
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
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