https://www.selleckchem.com/products/ps-1145.html
In this study, an augmented Graph Convolutional Network (GCN) with quantum mechanics (QM) descriptors was reported for its accurate predictions of NMR chemical shifts with respect to experimental values. The prediction errors of 13C/1H NMR chemical shifts can be as small as 2.14/0.11 ppm. There are two crucial characteristics for this modified GCN in one aspect, such a novel neural network could efficiently extract the overall molecule structure information; in another aspect, it could accurately solve the chemical environment of the ta
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