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Table 2 Model hyperparameters

From: Convolutional neural network based on SMILES representation of compounds for detecting chemical motif

Hyperparameter

Considered values

1st convolution

 No. of filters

[1,1024]

 Window size

[1,51]

 Stride size

{1,3,5}

 Padding

{None, Half of window size}

1st pooling

 Type

{Max, Average}

 Window size

[1,51]

 Stride size

{1,3,5}

 Padding

{None, Half of window size}

2nd convolution

 No. of filters

[1,1024]

 Window size

[1,51]

 Stride size

{1,3,5}

 Padding

{None, Half of window size}

2nd pooling

 Type

{Max, Average}

 Window size

[1,51]

 Stride size

{1,3,5}

 Padding

{None, Half of window size}

Global pooling

{None, Max pooling}

Output layer

{softmax, sigmoid}

Activation function

{ReLU, Leaky ReLU, Parametric ReLU}

Minibatch size

{32, 64, 128, 256, 512}

Batch normalization

{None, after conv.}

Dropout

{None, before output}

Optimizer

{Adam, AdaGrad}

Learning rate

{0.0001, 0.001, 0.01, 0.1}

Loss function

{Mean squared error, Cross entropy}