reload(run_lib)
plt.close('all')
n_folds_list = [5, 10, 20, 50]
n_repetitions = 5
method = 'svr'
out_path = '/Users/dedan/projects/master/results/validation/gen_score_svr'
base_path = os.path.join(os.path.dirname(__file__), '..')
config = json.load(open(os.path.join(base_path, 'config', 'validate_genscore_svr.json')))
config['data_path'] = os.path.join(base_path, 'data')
# load the features
features = run_lib.prepare_features(config)
used_glomeruli = json.load(open(os.path.join(config['data_path'], 'used_glomeruli.json')))
res = {g: {nf: [] for nf in n_folds_list} for g in used_glomeruli}
for glom in used_glomeruli:
print(glom)
config['glomerulus'] = glom
data, targets, molids = run_lib.load_data_targets(config, features)
config['feature_selection']['k_best'] = data.shape[1]
for i, n_folds in enumerate(n_folds_list):
print(n_folds)
config['methods'][method]['n_folds'] = n_folds
for j in range(n_repetitions):
run_res = run_lib.run_runner(config, data, targets)
res[glom][n_folds].append(run_res[method]['gen_score'])
json.dump(open(os.path.join(out_path, 'res.json')))
dtm = {}
for name, config in feat_config.items():
base_config['features'].update(config)
data, targets, molids = rl.load_data_targets(base_config, cache[name]['features'])
dtm[name] = {
'data': data,
'targets': targets,
'molids': molids
}
# select molecules that none of the models will be trained on
all_trained = set(dtm.values()[0]['molids']).union(*[m['molids'] for m in dtm.values()[1:]])
to_predict_molids = mol_intersection - all_trained
for name, data in dtm.items():
# fit model
print('working on model: {}'.format(name))
base_config['feature_selection']['k_best'] = data['data'].shape[1]
print("use {} molecules for training".format(data['data'].shape[0]))
tmp_res = rl.run_runner(base_config, data['data'], data['targets'], get_models=True)
to_predict = np.array([cache[name]['features'][molid] for molid in to_predict_molids])
res[name][glom]['predictions'] = tmp_res[method]['model'].predict(to_predict)
res[name][glom]['cases'] = [id2door[molid] for molid in to_predict_molids]
res[name][glom]['targets'] = data['targets']
res[name][glom]['score'] = tmp_res[method]['gen_score']
print('model genscore: {:.2f}\n'.format(tmp_res[method]['gen_score']))
pickle.dump(dict(res), open(os.path.join(outpath, 'predictions.pkl'), 'w'))
},
"randomization_test": False
}
used_gloms = json.load(open(os.path.join(config['data_path'], 'used_glomeruli.json')))
alone_haddad, alone_vib, together = [], [], []
for glom in used_gloms:
config['glomerulus'] = glom
# prepare haddad features
features_h = run_lib.prepare_features(config)
data_h, targets_h, molids_h = run_lib.load_data_targets(config, features_h)
config['feature_selection']['k_best'] = data_h.shape[1]
tmp = run_lib.run_runner(config, data_h, targets_h)
print glom, tmp
alone_haddad.append(tmp['svr']['gen_score'])
# prepare vib100
config_spec = copy.deepcopy(config)
config_spec['features']['type'] = 'spectral'
config_spec['features']['kernel_width'] = 100
config_spec['features']['bin_width'] = 150
config_spec['features']['use_intensity'] = False
config_spec['features']['spec_type'] = 'ir'
features_v = run_lib.prepare_features(config_spec)
data_v, targets_v, molids_v = run_lib.load_data_targets(config_spec, features_v)
config['feature_selection']['k_best'] = data_v.shape[1]
tmp = run_lib.run_runner(config, data_v, targets_v)
# overwrite optimal (param search results) parameters
for m in config['methods'].keys():
if not m == method:
del config['methods'][m]
config['methods'][method]['C'] = 1.0
del config['methods'][method]['regularization']
config['feature_selection']['k_best'] = k_best_dict[descriptor][-1]
# load features
print 'preparing features..'
features = run_lib.prepare_features(config)
data, targets, molids = run_lib.load_data_targets(config, features)
# fit model
print("use {} molecules for training".format(data.shape[0]))
tmp_res = run_lib.run_runner(config, data, targets, get_models=True)
model = tmp_res[method]['model']
# # structure plot for active targets and predictions
# active_targets = np.where(targets > active_thresh)[0]
# act_molids = [molids[i] for i in active_targets]
# active_predictions = np.where(predictions > active_thresh)[0]
# act_predict_molids = [molids_to_predict[i] for i in active_predictions]
# fig = plt.figure(figsize=(5,5))
# plib.structure_plot(fig, (act_molids, act_predict_molids),
# (targets[active_targets], predictions[active_predictions]))
# fig.suptitle(glom)
# fig.savefig(os.path.join(outpath, glom + '_structures.png'))
fig = plt.figure()
import os
import json
from master.libs import run_lib
import numpy as np
import pylab as plt
config = {
"data_path": os.path.join(os.path.dirname(__file__), "..", "data"),
"features": {"type": "conventional", "descriptor": "all", "normalize": True, "properties_to_add": []},
"feature_selection": {"method": "linear"},
"methods": {"svr": {"C": 1.0, "n_folds": 50}},
"randomization_test": False,
}
used_gloms = json.load(open(os.path.join(config["data_path"], "used_glomeruli.json")))
for glom in used_gloms:
config["glomerulus"] = glom
features = run_lib.prepare_features(config)
data_all, targets, _ = run_lib.load_data_targets(config, features)
config["features"]["descriptor"] = "saito_desc"
data_saito, _, _ = run_lib.load_data_targets(config, features)
np.random.seed()
# map(np.random.shuffle, data_all.T)
new_data = np.hstack((data_saito, data_all))
config["feature_selection"]["k_best"] = data_all.shape[1]
tmp = run_lib.run_runner(config, data_all, targets, False, False)
print glom, tmp["svr"]["gen_score"]
