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Out-of-the-box deep learning prediction of quantum-mechanical partial charges by graph representation and transfer learning.
Out-of-the-box deep learning prediction of quantum-mechanical partial charges by graph representation and transfer learning.
2022
Dejun Jiang
Huiyong Sun
Jike Wang
Chang Yu Hsieh
Yuquan Li
Zhenxing Wu
Dong Sheng Cao
Jian Wu
Tingjun Hou
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