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Äēķ:Ćdocutils.nodesĒĆdocumentĒďĒ)ĀĒ}Ē(Ć	rawsourceĒĆĒĆchildrenĒ]ĒhĆsectionĒďĒ)ĀĒ}Ē(hhh]Ē(hĆtitleĒďĒ)ĀĒ}Ē(hĆ
ConfigurationĒh]ĒhĆTextĒďĒĆ
ConfigurationĒÖĒĀĒ}Ē(hhĆparentĒhhhĆsourceĒNĆlineĒNubaĆ
attributesĒ}Ē(ĆidsĒ]ĒĆclassesĒ]ĒĆnamesĒ]ĒĆdupnamesĒ]ĒĆbackrefsĒ]ĒuĆtagnameĒhhhhhhĆU/Users/futianfan/Downloads/spring2020/DeepPurpose/docs/source/notes/configuration.rstĒhKubhĆ	paragraphĒďĒ)ĀĒ}Ē(hĆ^**generate_config** generate all the configuration that can be used in learning and inference.Ēh]Ē(hĆstrongĒďĒ)ĀĒ}Ē(hĆ**generate_config**Ēh]ĒhĆgenerate_configĒÖĒĀĒ}Ē(hhhh3ubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h1hh-ubhĆK generate all the configuration that can be used in learning and inference.ĒÖĒĀĒ}Ē(hĆK generate all the configuration that can be used in learning and inference.Ēhh-hhhNhNubeh}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h+hh*hKhhhhubhĆ
literal_blockĒďĒ)ĀĒ}Ē(hXĮutils.generate_config(
       drug_encoding,
       target_encoding,
       result_folder = "./result/",
       input_dim_drug = 1024,
       input_dim_protein = 8420,
       hidden_dim_drug = 256,
       hidden_dim_protein = 256,
       cls_hidden_dims = [1024, 1024, 512],
       mlp_hidden_dims_drug = [1024, 256, 64],
       mlp_hidden_dims_target = [1024, 256, 64],
       batch_size = 256,
       train_epoch = 10,
       test_every_X_epoch = 20,
       LR = 1e-4,
       transformer_emb_size_drug = 128,
       transformer_intermediate_size_drug = 512,
       transformer_num_attention_heads_drug = 8,
       transformer_n_layer_drug = 8,
       transformer_emb_size_target = 128,
       transformer_intermediate_size_target = 512,
       transformer_num_attention_heads_target = 8,
       transformer_n_layer_target = 4,
       transformer_dropout_rate = 0.1,
       transformer_attention_probs_dropout = 0.1,
       transformer_hidden_dropout_rate = 0.1,
       mpnn_hidden_size = 50,
       mpnn_depth = 3,
       cnn_drug_filters = [32,64,96],
       cnn_drug_kernels = [4,6,8],
       cnn_target_filters = [32,64,96],
       cnn_target_kernels = [4,8,12],
       rnn_Use_GRU_LSTM_drug = 'GRU',
       rnn_drug_hid_dim = 64,
       rnn_drug_n_layers = 2,
       rnn_drug_bidirectional = True,
       rnn_Use_GRU_LSTM_target = 'GRU',
       rnn_target_hid_dim = 64,
       rnn_target_n_layers = 2,
       rnn_target_bidirectional = True
       )Ēh]ĒhXĮutils.generate_config(
       drug_encoding,
       target_encoding,
       result_folder = "./result/",
       input_dim_drug = 1024,
       input_dim_protein = 8420,
       hidden_dim_drug = 256,
       hidden_dim_protein = 256,
       cls_hidden_dims = [1024, 1024, 512],
       mlp_hidden_dims_drug = [1024, 256, 64],
       mlp_hidden_dims_target = [1024, 256, 64],
       batch_size = 256,
       train_epoch = 10,
       test_every_X_epoch = 20,
       LR = 1e-4,
       transformer_emb_size_drug = 128,
       transformer_intermediate_size_drug = 512,
       transformer_num_attention_heads_drug = 8,
       transformer_n_layer_drug = 8,
       transformer_emb_size_target = 128,
       transformer_intermediate_size_target = 512,
       transformer_num_attention_heads_target = 8,
       transformer_n_layer_target = 4,
       transformer_dropout_rate = 0.1,
       transformer_attention_probs_dropout = 0.1,
       transformer_hidden_dropout_rate = 0.1,
       mpnn_hidden_size = 50,
       mpnn_depth = 3,
       cnn_drug_filters = [32,64,96],
       cnn_drug_kernels = [4,6,8],
       cnn_target_filters = [32,64,96],
       cnn_target_kernels = [4,8,12],
       rnn_Use_GRU_LSTM_drug = 'GRU',
       rnn_drug_hid_dim = 64,
       rnn_drug_n_layers = 2,
       rnn_drug_bidirectional = True,
       rnn_Use_GRU_LSTM_target = 'GRU',
       rnn_target_hid_dim = 64,
       rnn_target_n_layers = 2,
       rnn_target_bidirectional = True
       )ĒÖĒĀĒ}Ē(hhhhNubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']ĒĆ	xml:spaceĒĆpreserveĒĆforceĒČĆlanguageĒĆpythonĒĆhighlight_argsĒ}Ēuh)hLhh*hK	hhhhubhĆbullet_listĒďĒ)ĀĒ}Ē(hhh]Ē(hĆ	list_itemĒďĒ)ĀĒ}Ē(hĆg**drug_encoding** (str) - Encoder mode for drug. It can be "transformer", "MPNN", "CNN", "CNN_RNN" ...,Ēh]Ēh,)ĀĒ}Ē(hhlh]Ē(h2)ĀĒ}Ē(hĆ**drug_encoding**Ēh]ĒhĆ
drug_encodingĒÖĒĀĒ}Ē(hhhhqubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h1hhnubhĆf (str) - Encoder mode for drug. It can be ‚Äútransformer‚ÄĚ, ‚ÄúMPNN‚ÄĚ, ‚ÄúCNN‚ÄĚ, ‚ÄúCNN_RNN‚ÄĚ ‚Ķ,ĒÖĒĀĒ}Ē(hĆV (str) - Encoder mode for drug. It can be "transformer", "MPNN", "CNN", "CNN_RNN" ...,Ēhhnubeh}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h+hh*hK6hhjubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)hhhhehhhh*hNubhi)ĀĒ}Ē(hĆd**target_encoding** (str) - Encoder mode for protein. It can be "transformer", "CNN", "CNN_RNN" ...,Ēh]Ēh,)ĀĒ}Ē(hhíh]Ē(h2)ĀĒ}Ē(hĆ**target_encoding**Ēh]ĒhĆtarget_encodingĒÖĒĀĒ}Ē(hhhhóubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h1hhĒubhĆ] (str) - Encoder mode for protein. It can be ‚Äútransformer‚ÄĚ, ‚ÄúCNN‚ÄĚ, ‚ÄúCNN_RNN‚ÄĚ ‚Ķ,ĒÖĒĀĒ}Ē(hĆQ (str) - Encoder mode for protein. It can be "transformer", "CNN", "CNN_RNN" ...,ĒhhĒubeh}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h+hh*hK7hhźubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)hhhhehhhh*hNubhi)ĀĒ}Ē(hĆ;**input_dim_drug** (int) - Dimension of input drug feature.Ēh]Ēh,)ĀĒ}Ē(hhłh]Ē(h2)ĀĒ}Ē(hĆ**input_dim_drug**Ēh]ĒhĆinput_dim_drugĒÖĒĀĒ}Ē(hhhhĹubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h1hhļubhĆ) (int) - Dimension of input drug feature.ĒÖĒĀĒ}Ē(hĆ) (int) - Dimension of input drug feature.Ēhhļubeh}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h+hh*hK8hh∂ubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)hhhhehhhh*hNubhi)ĀĒ}Ē(hĆA**input_dim_protein** (int) - Dimension of input protein feature.Ēh]Ēh,)ĀĒ}Ē(hhřh]Ē(h2)ĀĒ}Ē(hĆ**input_dim_protein**Ēh]ĒhĆinput_dim_proteinĒÖĒĀĒ}Ē(hhhh„ubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h1hhŗubhĆ, (int) - Dimension of input protein feature.ĒÖĒĀĒ}Ē(hĆ, (int) - Dimension of input protein feature.Ēhhŗubeh}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h+hh*hK9hh‹ubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)hhhhehhhh*hNubhi)ĀĒ}Ē(hĆF**hidden_dim_drug** (int) - Dimension of hidden layer of drug feature.Ēh]Ēh,)ĀĒ}Ē(hjh]Ē(h2)ĀĒ}Ē(hĆ**hidden_dim_drug**Ēh]ĒhĆhidden_dim_drugĒÖĒĀĒ}Ē(hhhj	ubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h1hjubhĆ3 (int) - Dimension of hidden layer of drug feature.ĒÖĒĀĒ}Ē(hĆ3 (int) - Dimension of hidden layer of drug feature.Ēhjubeh}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h+hh*hK:hjubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)hhhhehhhh*hNubhi)ĀĒ}Ē(hĆL**hidden_dim_protein** (int) - Dimension of hidden layer of protein feature.Ēh]Ēh,)ĀĒ}Ē(hj*h]Ē(h2)ĀĒ}Ē(hĆ**hidden_dim_protein**Ēh]ĒhĆhidden_dim_proteinĒÖĒĀĒ}Ē(hhhj/ubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h1hj,ubhĆ6 (int) - Dimension of hidden layer of protein feature.ĒÖĒĀĒ}Ē(hĆ6 (int) - Dimension of hidden layer of protein feature.Ēhj,ubeh}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h+hh*hK;hj(ubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)hhhhehhhh*hNubhi)ĀĒ}Ē(hĆ!**batch_size** (int) - batch sizeĒh]Ēh,)ĀĒ}Ē(hjPh]Ē(h2)ĀĒ}Ē(hĆ**batch_size**Ēh]ĒhĆ
batch_sizeĒÖĒĀĒ}Ē(hhhjUubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h1hjRubhĆ (int) - batch sizeĒÖĒĀĒ}Ē(hĆ (int) - batch sizeĒhjRubeh}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h+hh*hK<hjNubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)hhhhehhhh*hNubhi)ĀĒ}Ē(hĆ&**train_epoch** (int) - training epochĒh]Ēh,)ĀĒ}Ē(hjvh]Ē(h2)ĀĒ}Ē(hĆ**train_epoch**Ēh]ĒhĆtrain_epochĒÖĒĀĒ}Ē(hhhj{ubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h1hjxubhĆ (int) - training epochĒÖĒĀĒ}Ē(hĆ (int) - training epochĒhjxubeh}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h+hh*hK=hjtubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)hhhhehhhh*hNubhi)ĀĒ}Ē(hĆ2**test_every_X_epoch** (int) - test every X epochsĒh]Ēh,)ĀĒ}Ē(hjúh]Ē(h2)ĀĒ}Ē(hĆ**test_every_X_epoch**Ēh]ĒhĆtest_every_X_epochĒÖĒĀĒ}Ē(hhhj°ubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h1hjěubhĆ (int) - test every X epochsĒÖĒĀĒ}Ē(hĆ (int) - test every X epochsĒhjěubeh}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h+hh*hK>hjöubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)hhhhehhhh*hNubhi)ĀĒ}Ē(hĆ**LR** (float) - Learning rate.Ēh]Ēh,)ĀĒ}Ē(hj¬h]Ē(h2)ĀĒ}Ē(hĆ**LR**Ēh]ĒhĆLRĒÖĒĀĒ}Ē(hhhj«ubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h1hjńubhĆ (float) - Learning rate.ĒÖĒĀĒ}Ē(hĆ (float) - Learning rate.Ēhjńubeh}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h+hh*hK?hjņubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)hhhhehhhh*hNubhi)ĀĒ}Ē(hĆD**cls_hidden_dims** (list of int) - hidden dimensions of classifier.Ēh]Ēh,)ĀĒ}Ē(hjŤh]Ē(h2)ĀĒ}Ē(hĆ**cls_hidden_dims**Ēh]ĒhĆcls_hidden_dimsĒÖĒĀĒ}Ē(hhhjŪubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h1hjÍubhĆ1 (list of int) - hidden dimensions of classifier.ĒÖĒĀĒ}Ē(hĆ1 (list of int) - hidden dimensions of classifier.ĒhjÍubeh}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h+hh*hK@hjśubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)hhhhehhhh*hNubhi)ĀĒ}Ē(hĆT**mlp_hidden_dims_drug** (list of int) - hidden dimension of MLP when encoding drug.Ēh]Ēh,)ĀĒ}Ē(hjh]Ē(h2)ĀĒ}Ē(hĆ**mlp_hidden_dims_drug**Ēh]ĒhĆmlp_hidden_dims_drugĒÖĒĀĒ}Ē(hhhjubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h1hjubhĆ< (list of int) - hidden dimension of MLP when encoding drug.ĒÖĒĀĒ}Ē(hĆ< (list of int) - hidden dimension of MLP when encoding drug.Ēhjubeh}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h+hh*hKAhjubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)hhhhehhhh*hNubhi)ĀĒ}Ē(hĆY**mlp_hidden_dims_target** (list of int) - hidden dimension of MLP when encoding protein.Ēh]Ēh,)ĀĒ}Ē(hj4h]Ē(h2)ĀĒ}Ē(hĆ**mlp_hidden_dims_target**Ēh]ĒhĆmlp_hidden_dims_targetĒÖĒĀĒ}Ē(hhhj9ubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h1hj6ubhĆ? (list of int) - hidden dimension of MLP when encoding protein.ĒÖĒĀĒ}Ē(hĆ? (list of int) - hidden dimension of MLP when encoding protein.Ēhj6ubeh}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h+hh*hKBhj2ubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)hhhhehhhh*hNubhi)ĀĒ}Ē(hĆW**transformer_emb_size_drug** (int) - embedding size of transformer when encoding drug.Ēh]Ēh,)ĀĒ}Ē(hjZh]Ē(h2)ĀĒ}Ē(hĆ**transformer_emb_size_drug**Ēh]ĒhĆtransformer_emb_size_drugĒÖĒĀĒ}Ē(hhhj_ubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h1hj\ubhĆ: (int) - embedding size of transformer when encoding drug.ĒÖĒĀĒ}Ē(hĆ: (int) - embedding size of transformer when encoding drug.Ēhj\ubeh}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h+hh*hKChjXubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)hhhhehhhh*hNubhi)ĀĒ}Ē(hĆ.**transformer_intermediate_size_drug** (int) -Ēh]Ēh,)ĀĒ}Ē(hjÄh]Ē(h2)ĀĒ}Ē(hĆ&**transformer_intermediate_size_drug**Ēh]ĒhĆ"transformer_intermediate_size_drugĒÖĒĀĒ}Ē(hhhjÖubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h1hjāubhĆ (int) -ĒÖĒĀĒ}Ē(hĆ (int) -Ēhjāubeh}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h+hh*hKDhj~ubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)hhhhehhhh*hNubhi)ĀĒ}Ē(hĆ0**transformer_num_attention_heads_drug** (int) -Ēh]Ēh,)ĀĒ}Ē(hj¶h]Ē(h2)ĀĒ}Ē(hĆ(**transformer_num_attention_heads_drug**Ēh]ĒhĆ$transformer_num_attention_heads_drugĒÖĒĀĒ}Ē(hhhjęubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h1hj®ubhĆ (int) -ĒÖĒĀĒ}Ē(hĆ (int) -Ēhj®ubeh}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h+hh*hKEhj§ubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)hhhhehhhh*hNubhi)ĀĒ}Ē(hĆ$**transformer_n_layer_drug** (int) -Ēh]Ēh,)ĀĒ}Ē(hjŐh]Ē(h2)ĀĒ}Ē(hĆ**transformer_n_layer_drug**Ēh]ĒhĆtransformer_n_layer_drugĒÖĒĀĒ}Ē(hhhj—ubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h1hjőubhĆ (int) -ĒÖĒĀĒ}Ē(hĆ (int) -Ēhjőubeh}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h+hh*hKFhj ubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)hhhhehhhh*hNubhi)ĀĒ}Ē(hĆ'**transformer_emb_size_target** (int) -Ēh]Ēh,)ĀĒ}Ē(hjÚh]Ē(h2)ĀĒ}Ē(hĆ**transformer_emb_size_target**Ēh]ĒhĆtransformer_emb_size_targetĒÖĒĀĒ}Ē(hhhjųubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h1hjŰubhĆ (int) -ĒÖĒĀĒ}Ē(hĆ (int) -ĒhjŰubeh}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h+hh*hKGhjūubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)hhhhehhhh*hNubhi)ĀĒ}Ē(hĆ0**transformer_intermediate_size_target** (int) -Ēh]Ēh,)ĀĒ}Ē(hjh]Ē(h2)ĀĒ}Ē(hĆ(**transformer_intermediate_size_target**Ēh]ĒhĆ$transformer_intermediate_size_targetĒÖĒĀĒ}Ē(hhhjubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h1hjubhĆ (int) -ĒÖĒĀĒ}Ē(hĆ (int) -Ēhjubeh}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h+hh*hKHhjubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)hhhhehhhh*hNubhi)ĀĒ}Ē(hĆ2**transformer_num_attention_heads_target** (int) -Ēh]Ēh,)ĀĒ}Ē(hj>h]Ē(h2)ĀĒ}Ē(hĆ***transformer_num_attention_heads_target**Ēh]ĒhĆ&transformer_num_attention_heads_targetĒÖĒĀĒ}Ē(hhhjCubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h1hj@ubhĆ (int) -ĒÖĒĀĒ}Ē(hĆ (int) -Ēhj@ubeh}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h+hh*hKIhj<ubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)hhhhehhhh*hNubhi)ĀĒ}Ē(hĆ&**transformer_n_layer_target** (int) -Ēh]Ēh,)ĀĒ}Ē(hjdh]Ē(h2)ĀĒ}Ē(hĆ**transformer_n_layer_target**Ēh]ĒhĆtransformer_n_layer_targetĒÖĒĀĒ}Ē(hhhjiubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h1hjfubhĆ (int) -ĒÖĒĀĒ}Ē(hĆ (int) -Ēhjfubeh}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)h+hh*hKJhjbubah}Ē(h]Ēh!]Ēh#]Ēh%]Ēh']Ēuh)hhhhehhhh*hNubhi)ĀĒ}Ē(hĆ+**transformer_dropout_rate** (float) -




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