def test_fd_grad(self, dataset, transformers=[]):
"""
Uses self to calculate finite difference gradient on provided Dataset object.
Currently only useful if your task is energy and self contains predict_grad_on_batch.
TODO(rbharath): This shouldn't be a method of the Model class. Perhaps a
method of PhysicalModel subclass. Leaving it in for time-being while refactoring
continues.
Returns:
y_pred: numpy ndarray of shape (n_samples,)
"""
y_preds = []
batch_size = self.model_params["batch_size"]
for (X_batch, y_batch, w_batch,
ids_batch) in dataset.iterbatches(batch_size):
for xb in X_batch:
num_atoms = xb.shape[0]
coords = 3
h = 0.001
fd_batch = []
# Filling a new batch with displaced geometries
for i in xrange(num_atoms):
for j in xrange(coords):
displace = np.zeros((num_atoms, coords))
displace[i][j] += h / 2
fd_batch.append(xb + displace)
fd_batch.append(xb - displace)
fd_batch = np.asarray(fd_batch)
# Predict energy on displaced geometry batch
y_pred_batch = self.predict_on_batch(fd_batch)
energy = y_pred_batch[:, 0]
y_pred_batch = undo_transforms(y_pred_batch, transformers)
y_pred_batch = y_pred_batch[:, 0]
y_pred_batch = np.reshape(y_pred_batch, (3 * num_atoms, 2))
fd_grads = []
# Calculate numerical gradient by centered finite difference
for x in y_pred_batch:
fd_grads.append((x[0] - x[1]) / h)
fd_grads = np.asarray(fd_grads)
fd_grads = np.reshape(fd_grads, (num_atoms, coords))
xb = np.asarray([xb])
y_pred_batch = self.predict_grad_on_batch(xb)
y_pred_batch = undo_grad_transforms(energy, y_pred_batch,
transformers)
# Calculate error between symbolic gradient and numerical gradient
y_pred_batch = y_pred_batch - fd_grads
#print(y_pred_batch)
y_preds.append(y_pred_batch)
y_pred = np.vstack(y_preds)
return y_pred
def test_fd_grad(self, dataset, transformers=[]):
"""
Uses self to calculate finite difference gradient on provided Dataset object.
Currently only useful if your task is energy and self contains predict_grad_on_batch.
TODO(rbharath): This shouldn't be a method of the Model class. Perhaps a
method of PhysicalModel subclass. Leaving it in for time-being while refactoring
continues.
Returns:
y_pred: numpy ndarray of shape (n_samples,)
"""
y_preds = []
batch_size = self.model_params["batch_size"]
for (X_batch, y_batch, w_batch, ids_batch) in dataset.iterbatches(batch_size):
for xb in X_batch:
num_atoms = xb.shape[0]
coords = 3
h = 0.001
fd_batch = []
# Filling a new batch with displaced geometries
for i in xrange(num_atoms):
for j in xrange(coords):
displace = np.zeros((num_atoms, coords))
displace[i][j] += h / 2
fd_batch.append(xb + displace)
fd_batch.append(xb - displace)
fd_batch = np.asarray(fd_batch)
# Predict energy on displaced geometry batch
y_pred_batch = self.predict_on_batch(fd_batch)
energy = y_pred_batch[:, 0]
y_pred_batch = undo_transforms(y_pred_batch, transformers)
y_pred_batch = y_pred_batch[:, 0]
y_pred_batch = np.reshape(y_pred_batch, (3 * num_atoms, 2))
fd_grads = []
# Calculate numerical gradient by centered finite difference
for x in y_pred_batch:
fd_grads.append((x[0] - x[1]) / h)
fd_grads = np.asarray(fd_grads)
fd_grads = np.reshape(fd_grads, (num_atoms, coords))
xb = np.asarray([xb])
y_pred_batch = self.predict_grad_on_batch(xb)
y_pred_batch = undo_grad_transforms(energy, y_pred_batch, transformers)
# Calculate error between symbolic gradient and numerical gradient
y_pred_batch = y_pred_batch - fd_grads
# print(y_pred_batch)
y_preds.append(y_pred_batch)
y_pred = np.vstack(y_preds)
return y_pred
def evaluate_error_class2(self, dataset, transformers=[]):
"""
Evaluate the error in energy and gradient components, forcebalance-style.
TODO(rbharath): Should be a subclass PhysicalModel method. Also, need to
find a better name for this method (class2 doesn't tell us anything about the
semantics of this method.
"""
y_preds = []
y_train = []
grads = []
batch_size = self.model_params["batch_size"]
for (X_batch, y_batch, w_batch,
ids_batch) in dataset.iterbatches(batch_size):
# untransformed E is needed for undo_grad_transform
energy_batch = self.predict_on_batch(X_batch)
grad_batch = self.predict_grad_on_batch(X_batch)
grad_batch = undo_grad_transforms(grad_batch, energy_batch,
transformers)
grads.append(grad_batch)
y_pred_batch = np.reshape(energy_batch, y_batch.shape)
# y_pred_batch gives us the pred E and pred multitask trained gradE
y_pred_batch = undo_transforms(y_pred_batch, transformers)
y_preds.append(y_pred_batch)
# undo transforms on y_batch should know how to handle E and gradE separately
y_batch = undo_transforms(y_batch, transformers)
y_train.append(y_batch)
y_pred = np.vstack(y_preds)
y = np.vstack(y_train)
grad = np.vstack(grads)
n_samples, n_tasks = len(dataset), len(self.tasks)
n_atoms = int((n_tasks - 1) / 3)
y_pred = np.reshape(y_pred, (n_samples, n_tasks))
y = np.reshape(y, (n_samples, n_tasks))
grad_train = y[:, 1:]
energy_error = y[:, 0] - y_pred[:, 0]
energy_error = np.sqrt(np.mean(
energy_error * energy_error)) * 2625.5002
grad = np.reshape(grad, (n_samples, n_atoms, 3))
grad_train = np.reshape(grad_train, (n_samples, n_atoms, 3))
grad_error = grad - grad_train
grad_error = np.sqrt(np.mean(grad_error * grad_error)) * 4961.47596096
print("Energy error (RMSD): %f kJ/mol" % energy_error)
print("Grad error (RMSD): %f kJ/mol/A" % grad_error)
return energy_error, grad_error
def evaluate_error_class2(self, dataset, transformers=[]):
"""
Evaluate the error in energy and gradient components, forcebalance-style.
TODO(rbharath): Should be a subclass PhysicalModel method. Also, need to
find a better name for this method (class2 doesn't tell us anything about the
semantics of this method.
"""
y_preds = []
y_train = []
grads = []
batch_size = self.model_params["batch_size"]
for (X_batch, y_batch, w_batch, ids_batch) in dataset.iterbatches(batch_size):
# untransformed E is needed for undo_grad_transform
energy_batch = self.predict_on_batch(X_batch)
grad_batch = self.predict_grad_on_batch(X_batch)
grad_batch = undo_grad_transforms(grad_batch, energy_batch, transformers)
grads.append(grad_batch)
y_pred_batch = np.reshape(energy_batch, y_batch.shape)
# y_pred_batch gives us the pred E and pred multitask trained gradE
y_pred_batch = undo_transforms(y_pred_batch, transformers)
y_preds.append(y_pred_batch)
# undo transforms on y_batch should know how to handle E and gradE separately
y_batch = undo_transforms(y_batch, transformers)
y_train.append(y_batch)
y_pred = np.vstack(y_preds)
y = np.vstack(y_train)
grad = np.vstack(grads)
n_samples, n_tasks = len(dataset), len(self.tasks)
n_atoms = int((n_tasks - 1) / 3)
y_pred = np.reshape(y_pred, (n_samples, n_tasks))
y = np.reshape(y, (n_samples, n_tasks))
grad_train = y[:, 1:]
energy_error = y[:, 0] - y_pred[:, 0]
energy_error = np.sqrt(np.mean(energy_error * energy_error)) * 2625.5002
grad = np.reshape(grad, (n_samples, n_atoms, 3))
grad_train = np.reshape(grad_train, (n_samples, n_atoms, 3))
grad_error = grad - grad_train
grad_error = np.sqrt(np.mean(grad_error * grad_error)) * 4961.47596096
print("Energy error (RMSD): %f kJ/mol" % energy_error)
print("Grad error (RMSD): %f kJ/mol/A" % grad_error)
return energy_error, grad_error
def predict_grad(self, dataset, transformers=[]):
"""
Uses self to calculate gradient on provided Dataset object.
TODO(rbharath): Should we assume each model has meaningful gradients to
predict? Should this be a subclass for PhysicalModel or the like?
Returns:
y_pred: numpy ndarray of shape (n_samples,)
"""
grads = []
batch_size = self.model_params["batch_size"]
for (X_batch, y_batch, w_batch, ids_batch) in dataset.iterbatches(batch_size):
energy_batch = self.predict_on_batch(X_batch)
grad_batch = self.predict_grad_on_batch(X_batch)
grad_batch = undo_grad_transforms(grad_batch, energy_batch, transformers)
grads.append(grad_batch)
grad = np.vstack(grads)
return grad
def predict_grad(self, dataset, transformers=[], batch_size=50):
"""
Uses self to calculate gradient on provided Dataset object.
TODO(rbharath): Should we assume each model has meaningful gradients to
predict? Should this be a subclass for PhysicalModel or the like?
Returns:
y_pred: numpy ndarray of shape (n_samples,)
"""
grads = []
for (X_batch, y_batch, w_batch,
ids_batch) in dataset.iterbatches(batch_size):
energy_batch = self.predict_on_batch(X_batch)
grad_batch = self.predict_grad_on_batch(X_batch)
grad_batch = undo_grad_transforms(grad_batch, energy_batch,
transformers)
grads.append(grad_batch)
grad = np.vstack(grads)
return grad
