Scalar Coupling Constant Prediction Using Graph Embedding Local Attention Encoder

Scalar Coupling Constant Prediction Using Graph Embedding Local Attention Encoder

Scalar coupling constant (SCC) plays a key role in the analysis of three-dimensional structure of organic matter, however, the traditional SCC prediction using quantum mechanical calculations is very time-consuming. To calculate SCC efficiently and accurately, we proposed a graph embedding local sel...

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Bibliographic Details
Main Authors: Caiqing Jian, Xinyu Cheng, Jian Zhang, Lihui Wang
Format: Article
Language:English
Published: IEEE 2020-01-01
Series:IEEE Access
Subjects:
Deep learning
drug discovery
graph embedding
scalar coupling constant
self-attention mechanism
Online Access:https://ieeexplore.ieee.org/document/9199885/

Internet

https://ieeexplore.ieee.org/document/9199885/

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