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pro vyhledávání: '"Shumpei Nagase"'
Autor:
Kaori Fukuzawa, Atsushi Tokuhisa, Mitsunori Ikeguchi, Masuda Tomohide, Koichiro Kato, Satoshi Ono, Shumpei Nagase, Hiroshi Ueda, Kanji Oshima, Ryo Kanada, Masateru Ohta, Kikuko Kamisaka, Yasushi Okuno, Naoki Miyagawa, Teruki Honma, Hideo Mizouchi, Chiduru Watanabe
Publikováno v:
Journal of Chemical Information and Modeling. 60:3361-3368
Here, we have constructed neural network-based models that predict atomic partial charges with high accuracy at low computational cost. The models were trained using high-quality data acquired from quantum mechanics calculations using the fragment mo