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. Author manuscript; available in PMC: 2020 Jul 9.
Published in final edited form as: J Chem Theory Comput. 2019 Jun 12;15(7):4113–4121. doi: 10.1021/acs.jctc.9b00001

Table 2.

Hyperparameters searched for interaction blocks during the model optimization.

Hyperparameters Test Valuesa
μmax 3, 4, 5, 6, 8, 10, 20
Δμ 0.1, 0.2
number of interaction blocks 2, 3, 4, 5, 6, 7, 8
share/distinct weights shared, distinct
activation function tanh, shifted softplus
a

Hyperparameters used in DTNN_7ib are in bold, and hyperparameters used in the original DTNN model are underlined.