Commit 4b5e3ede authored by miaecle's avatar miaecle
Browse files

update hyperparameters

parent fc18810a

deepchem/molnet/preset_hyper_parameters.py

+12 −12
Original line number Diff line number Diff line
@@ -52,7 +52,7 @@ hps['irv'] = { 
}

hps['graphconv'] = {

    'batch_size': 64,

    'nb_epoch': 100,

    'nb_epoch': 40,

    'learning_rate': 0.0005,

    'n_filters': 64,

    'n_fully_connected_nodes': 128,
@@ -60,7 +60,7 @@ hps['graphconv'] = { 
}

hps['dag'] = {

    'batch_size': 64,

    'nb_epoch': 100,

    'nb_epoch': 50,

    'learning_rate': 0.0005,

    'n_graph_feat': 30,

    'default_max_atoms': 60,
@@ -68,7 +68,7 @@ hps['dag'] = { 
}

hps['weave'] = {

    'batch_size': 64,

    'nb_epoch': 100,

    'nb_epoch': 40,

    'learning_rate': 0.0005,

    'n_graph_feat': 128,

    'n_pair_feat': 14,
@@ -76,21 +76,13 @@ hps['weave'] = { 
}

hps['textcnn'] = {

    'batch_size': 64,

    'nb_epoch': 100,

    'nb_epoch': 40,

    'learning_rate': 0.0005,

    'n_embedding': 75,

    'filter_sizes': [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 15, 20],

    'num_filters': [100, 200, 200, 200, 200, 100, 100, 100, 100, 100, 160, 160],

    'seed': 123

}

hps['mpnn'] = {

    'batch_size': 16,

    'nb_epoch': 50,

    'learning_rate': 0.0005,

    'T': 2,

    'M': 5,

    'seed': 123

}

hps['rf'] = {'n_estimators': 500}

hps['kernelsvm'] = {'C': 1.0, 'gamma': 0.05}

hps['xgb'] = {
@@ -185,6 +177,14 @@ hps['ani'] = { 
    'layer_structures': [20, 10, 10],

    'seed': 123

}

hps['mpnn'] = {

    'batch_size': 16,

    'nb_epoch': 50,

    'learning_rate': 0.001,

    'T': 2,

    'M': 5,

    'seed': 123

}



hps['xgb_regression'] = {

    'max_depth': 5,

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