Ran Kim, Kwang-Ja Lee, Yun-Jung Choi
Mobile Phone Overuse Among Elementary School Students in Korea: Factors Associated With Mobile Phone Use as a Behavior Addiction
Journal of addictions nursing
report fast easy method pacman assign partial atomic charges metalorganic framework mof covalentorganic framework cof crystal structures based graph convolution networks gcns trained 18 million highfidelity partial atomic charge data obtained quantum metalorganic framework qmof database developed model shows outstanding performance achieving mean absolute error mae 00055 e test set performance maintaining consistency ddec6 bader cm5 charges across diverse chemistry topologies mofs cofs find new method accurately assigns partial atomic charges ioncontaining nanoporous materials possible previous machine learning ml models grand canonical monte carlo gcmc simulation results co2 n2 uptakes widom particle insertion calculation henrys law constant water results based pacman original ddec6 charges show excellent agreements compared ml models reported literature runtime analysis new method demonstrates partial atomic charges mof cof structures 500 atoms obtained less 10 easytouse web interface developed facilitate adoption developed model