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. 2020 Aug 31;60(10):4518–4535. doi: 10.1021/acs.jcim.0c00464

Table 6. Hyperparameters of Our Model Used for All Training Procedures and Validation Steps.

parameter value
α 1.0
β 0.0005
VAE learning rate 0.0001
VAE batch size 20
UNet learning rate 0.000003
UNet batch size 10
CGCNN learning rate 0.001
CGCNN batch size 256