def logp(populations=self.populations,mu=self.mu):
return -0.5 * get_chi2(populations, self.predictions, self.measurements, self.uncertainties, mu=mu)
def cross_validated_mcmc(predictions,
measurements,
uncertainties,
model_factory,
bootstrap_index_list,
num_samples=50000,
burn=None,
thin=1):
"""Fit model on training data, evaluate on test data, and return the chi squared.
Parameters
----------
predictions : ndarray, shape = (num_frames, num_measurements)
predictions[j, i] gives the ith observabled predicted at frame j
measurements : ndarray, shape = (num_measurements)
measurements[i] gives the ith experimental measurement
uncertainties : ndarray, shape = (num_measurements)
uncertainties[i] gives the uncertainty of the ith experiment
model_factory : lambda function
A function that takes as input predictions, measurements, and uncertainties
and generates a BELT model.
bootstrap_index_list : list (of integer numpy arrays)
bootstrap_index_list is a list numpy arrays of frame indices that
mark the different training and test sets.
With a single trajectory, bootstrap_index_list will look something
like the following
[np.array([0,1,2,... , n/2]), np.array([n / 2 + 1, ..., n - 1])]
Returns
-------
train_chi, test_chi : float
Training and test scores of cross validated models.
"""
if burn is None: burn = num_samples / 2
all_indices = np.concatenate(bootstrap_index_list)
test_chi = []
train_chi = []
for j, test_ind in enumerate(
bootstrap_index_list
): # The test indices are input as the kfold splits of the data.
train_ind = np.setdiff1d(
all_indices, test_ind
) # The train data is ALL the rest of the data. Thus, train > test.
test_data = predictions[test_ind].copy()
train_data = predictions[train_ind].copy()
test_prior_pops = np.ones_like(test_data[:, 0])
test_prior_pops /= test_prior_pops.sum()
print("Building model for %d round of cross validation." % j)
model = model_factory(train_data, measurements, uncertainties)
model.sample(num_samples, burn=burn, thin=thin)
train_chi2_j = [] # Calculate the chi2 error on training data
for alpha in model.mcmc.trace("alpha"):
p = get_populations_from_alpha(
alpha, train_data,
model.prior_pops) # Training set prior_pops has correct shape
chi2 = get_chi2(p, train_data, measurements, uncertainties)
train_chi2_j.append(chi2)
test_chi2_j = [] # Calculate the chi2 error on test data
for alpha in model.mcmc.trace("alpha"):
p = get_populations_from_alpha(
alpha, test_data,
test_prior_pops) # Training set prior_pops has correct shape
chi2 = get_chi2(p, test_data, measurements, uncertainties)
test_chi2_j.append(chi2)
test_chi.append(np.mean(test_chi2_j))
train_chi.append(np.mean(train_chi2_j))
test_chi = np.array(test_chi)
train_chi = np.array(train_chi)
return train_chi, test_chi
def cross_validated_mcmc(predictions, measurements, uncertainties, model_factory, bootstrap_index_list, num_samples=50000, burn=None,thin=1):
"""Fit model on training data, evaluate on test data, and return the chi squared.
Parameters
----------
predictions : ndarray, shape = (num_frames, num_measurements)
predictions[j, i] gives the ith observabled predicted at frame j
measurements : ndarray, shape = (num_measurements)
measurements[i] gives the ith experimental measurement
uncertainties : ndarray, shape = (num_measurements)
uncertainties[i] gives the uncertainty of the ith experiment
model_factory : lambda function
A function that takes as input predictions, measurements, and uncertainties
and generates a BELT model.
bootstrap_index_list : list (of integer numpy arrays)
bootstrap_index_list is a list numpy arrays of frame indices that
mark the different training and test sets.
With a single trajectory, bootstrap_index_list will look something
like the following
[np.array([0,1,2,... , n/2]), np.array([n / 2 + 1, ..., n - 1])]
Returns
-------
train_chi, test_chi : float
Training and test scores of cross validated models.
"""
if burn is None: burn = num_samples/2
all_indices = np.concatenate(bootstrap_index_list)
test_chi = []
train_chi = []
for j, test_ind in enumerate(bootstrap_index_list): # The test indices are input as the kfold splits of the data.
train_ind = np.setdiff1d(all_indices,test_ind) # The train data is ALL the rest of the data. Thus, train > test.
test_data = predictions[test_ind].copy()
train_data = predictions[train_ind].copy()
test_prior_pops = np.ones_like(test_data[:,0])
test_prior_pops /= test_prior_pops.sum()
print("Building model for %d round of cross validation." % j)
model = model_factory(train_data, measurements, uncertainties)
model.sample(num_samples, burn=burn, thin=thin)
train_chi2_j = [] # Calculate the chi2 error on training data
for alpha in model.mcmc.trace("alpha"):
p = get_populations_from_alpha(alpha, train_data, model.prior_pops) # Training set prior_pops has correct shape
chi2 = get_chi2(p, train_data, measurements, uncertainties)
train_chi2_j.append(chi2)
test_chi2_j = [] # Calculate the chi2 error on test data
for alpha in model.mcmc.trace("alpha"):
p = get_populations_from_alpha(alpha, test_data, test_prior_pops) # Training set prior_pops has correct shape
chi2 = get_chi2(p, test_data, measurements, uncertainties)
test_chi2_j.append(chi2)
test_chi.append(np.mean(test_chi2_j))
train_chi.append(np.mean(train_chi2_j))
test_chi = np.array(test_chi)
train_chi = np.array(train_chi)
return train_chi, test_chi
def logp(populations=self.populations, mu=self.mu):
return -0.5 * get_chi2(populations,
self.predictions,
self.measurements,
self.uncertainties,
mu=mu)
