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. Author manuscript; available in PMC: 2022 May 30.
Published in final edited form as: J Comput Chem. 2021 Mar 30;42(14):1006–1017. doi: 10.1002/jcc.26519

Table 5:

Neural network settings

Parameter Values
Number of GCN hidden layers 5
Number of NN hidden layers 2
Size of hidden layers 128
Dropout rate 0
Initial learning rate 0.01
Learning coefficient 0.5
Batch size 128
Max epoch size 200