Commit 6d903dee authored by ZHENQIN WU's avatar ZHENQIN WU
Browse files

temp save

parent c64b7ce4

deepchem/hyper/gaussian_process.py

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@@ -32,7 +32,10 @@ class GaussianProcessHyperparamOpt(HyperparamOpt): 
                        search_range=4,

                        hp_invalid_list=[

                            'seed', 'nb_epoch', 'penalty_type', 'dropouts',

                            'bypass_dropouts', 'n_pair_feat', 'fit_transformers'

                            'bypass_dropouts', 'n_pair_feat', 'fit_transformers',

                            'min_child_weight', 'max_delta_step','subsample',

                            'colsample_bylevel', 'colsample_bytree', 'reg_alpha', 

                            'reg_lambda', 'scale_pos_weight', 'base_score'

                        ],

                        logdir=None):

    """Perform hyperparams search using a gaussian process assumption

deepchem/molnet/preset_hyper_parameters.py

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@@ -80,7 +80,7 @@ hps['xgb'] = { 
    'max_depth': 5,

    'learning_rate': 0.05,

    'n_estimators': 3000,

    'gamma': 0,

    'gamma': 0.,

    'min_child_weight': 5,

    'max_delta_step': 1,

    'subsample': 0.53,
@@ -162,7 +162,7 @@ hps['xgb_regression'] = { 
    'max_depth': 5,

    'learning_rate': 0.05,

    'n_estimators': 3000,

    'gamma': 0,

    'gamma': 0.,

    'min_child_weight': 5,

    'max_delta_step': 1,

    'subsample': 0.53,

examples/bace_cgraphconv.pkl

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sS'seed'

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sS'n_filters'

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sS'learning_rate'

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examples/bace_cirv.pkl

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examples/bace_ckernelsvm.pkl

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S'C'

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sS'gamma'

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