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Table 2 Hyperparameter combinations used in the grid search

From: Randomized SMILES strings improve the quality of molecular generative models

Model

l

w

d

b

RNN

GDB-13 1M

3

512

0, 25, 50

64, 128, 256, 512

GRU, LSTM

GDB-13 10K

2, 3, 4

256, 384, 512

0, 25, 50

8, 16, 32

LSTM

GDB-13 1K

2, 3, 4

128, 192, 256

0, 25, 50

4, 8, 16

LSTM

ChEMBL

3

512

0, 25, 50

64, 128, 256, 512

LSTM

  1. Number of layers (l), dimensions of the RNN layers (w), dropout rate % (d), batch size (b), RNN cell type (RNN)