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. Author manuscript; available in PMC: 2021 Apr 29.
Published in final edited form as: Phys Chem Chem Phys. 2020 Apr 29;22(16):8373–8390. doi: 10.1039/d0cp00305k

Table 3:

The network hyperparameters for both ST-DNN and MT-DNN.

Fingerprint Number of features Number of hidden layers Number of neurons in each hidden layer Optimizer Mini-batch Learning rate
Estate1 79 4 500,1000,1500,500 SGD with a momentum of 0.5 4 First 1000: 0.01; Then: 0.001
Estate2 79
Daylight 2048 3000,2000,1000,500