def _setUp(self, double=False):
dtype = torch.double if double else torch.float
train_x = torch.linspace(0, 1, 10, device=self.device,
dtype=dtype).unsqueeze(-1)
train_y = torch.sin(train_x * (2 * math.pi))
train_yvar = torch.tensor(0.1**2, device=self.device)
noise = torch.tensor(NOISE, device=self.device, dtype=dtype)
self.train_x = train_x
self.train_y = train_y + noise
self.train_yvar = train_yvar
self.bounds = torch.tensor([[0.0], [1.0]],
device=self.device,
dtype=dtype)
model_st = SingleTaskGP(self.train_x, self.train_y)
self.model_st = model_st.to(device=self.device, dtype=dtype)
self.mll_st = ExactMarginalLogLikelihood(self.model_st.likelihood,
self.model_st)
with warnings.catch_warnings():
warnings.filterwarnings("ignore", category=OptimizationWarning)
self.mll_st = fit_gpytorch_model(self.mll_st,
options={"maxiter": 5},
max_retries=1)
model_fn = FixedNoiseGP(self.train_x, self.train_y,
self.train_yvar.expand_as(self.train_y))
self.model_fn = model_fn.to(device=self.device, dtype=dtype)
self.mll_fn = ExactMarginalLogLikelihood(self.model_fn.likelihood,
self.model_fn)
with warnings.catch_warnings():
warnings.filterwarnings("ignore", category=OptimizationWarning)
self.mll_fn = fit_gpytorch_model(self.mll_fn,
options={"maxiter": 5},
max_retries=1)
def _setUp(self, double=False, cuda=False):
device = torch.device("cuda") if cuda else torch.device("cpu")
dtype = torch.double if double else torch.float
train_x = torch.linspace(0, 1, 10, device=device, dtype=dtype).unsqueeze(-1)
train_y = torch.sin(train_x * (2 * math.pi)).squeeze(-1)
train_yvar = torch.tensor(0.1 ** 2, device=device)
noise = torch.tensor(NOISE, device=device, dtype=dtype)
self.train_x = train_x
self.train_y = train_y + noise
self.train_yvar = train_yvar
self.bounds = torch.tensor([[0.0], [1.0]], device=device, dtype=dtype)
model_st = SingleTaskGP(self.train_x, self.train_y)
self.model_st = model_st.to(device=device, dtype=dtype)
self.mll_st = ExactMarginalLogLikelihood(
self.model_st.likelihood, self.model_st
)
self.mll_st = fit_gpytorch_model(self.mll_st, options={"maxiter": 5})
model_fn = FixedNoiseGP(
self.train_x, self.train_y, self.train_yvar.expand_as(self.train_y)
)
self.model_fn = model_fn.to(device=device, dtype=dtype)
self.mll_fn = ExactMarginalLogLikelihood(
self.model_fn.likelihood, self.model_fn
)
self.mll_fn = fit_gpytorch_model(self.mll_fn, options={"maxiter": 5})
def initialize_model(train_x, train_obj, state_dict=None):
model = FixedNoiseGP(train_x, train_obj, train_yvar.expand_as(train_obj)).to(train_x)
mll = ExactMarginalLogLikelihood(model.likelihood, model)
# load state dict if it is passed
if state_dict is not None:
model.load_state_dict(state_dict)
return mll, model
def run():
train_x, train_obj, train_con, best_observed_value_nei = generate_initial_data(n=10)
# define models for objective and constraint
model_obj = FixedNoiseGP(train_x, train_obj, train_yvar.expand_as(train_obj)).to(train_x)
model_con = FixedNoiseGP(train_x, train_con, train_yvar.expand_as(train_con)).to(train_x)
# combine into a multi-output GP model
model = ModelListGP(model_obj, model_con)
mll = SumMarginalLogLikelihood(model.likelihood, model)
fit_gpytorch_model(mll)
acqui_gpmean_cons = GPmeanConstrained(model=model,objective=constrained_obj)
# Forward:
# X = torch.rand(size=(1,6))
# acqui_gpmean_cons.forward(X)
method_opti = "SLSQP" # constraints
# method_opti = "COBYLA" # constraints
# method_opti = "L-BFGS-B"
# Below, num_restarts must be equal to q, otherwise, it fails...
options = {"batch_limit": 1,"maxiter": 200,"ftol":1e-6,"method":method_opti}
x_eta_c, eta_c = optimize_acqf(acq_function=acqui_gpmean_cons,bounds=bounds,q=1,num_restarts=1,
raw_samples=500,return_best_only=True,options=options)
pdb.set_trace()
def _setUp(self, double=False, cuda=False):
device = torch.device("cuda") if cuda else torch.device("cpu")
dtype = torch.double if double else torch.float
train_x = torch.linspace(0, 1, 10, device=device, dtype=dtype).unsqueeze(-1)
train_y = torch.sin(train_x * (2 * math.pi)).squeeze(-1)
train_yvar = torch.tensor(0.1 ** 2, device=device)
noise = torch.tensor(NOISE, device=device, dtype=dtype)
self.train_x = train_x
self.train_y = train_y + noise
self.train_yvar = train_yvar
self.bounds = torch.tensor([[0.0], [1.0]], device=device, dtype=dtype)
model_st = SingleTaskGP(self.train_x, self.train_y)
self.model_st = model_st.to(device=device, dtype=dtype)
self.mll_st = ExactMarginalLogLikelihood(
self.model_st.likelihood, self.model_st
)
self.mll_st = fit_gpytorch_model(self.mll_st, options={"maxiter": 5})
model_fn = FixedNoiseGP(
self.train_x, self.train_y, self.train_yvar.expand_as(self.train_y)
)
self.model_fn = model_fn.to(device=device, dtype=dtype)
self.mll_fn = ExactMarginalLogLikelihood(
self.model_fn.likelihood, self.model_fn
)
self.mll_fn = fit_gpytorch_model(self.mll_fn, options={"maxiter": 5})
def initialize_model(train_x, train_obj, train_con, state_dict=None):
# define models for objective and constraint
model_obj = FixedNoiseGP(train_x, train_obj, train_yvar.expand_as(train_obj)).to(train_x)
model_con = FixedNoiseGP(train_x, train_con, train_yvar.expand_as(train_con)).to(train_x)
# combine into a multi-output GP model
model = ModelListGP(model_obj, model_con)
mll = SumMarginalLogLikelihood(model.likelihood, model)
# load state dict if it is passed
if state_dict is not None:
model.load_state_dict(state_dict)
return mll, model
def _get_model(self, dtype=torch.float):
state_dict = {
"mean_module.constant":
torch.tensor([-0.0066]),
"covar_module.raw_outputscale":
torch.tensor(1.0143),
"covar_module.base_kernel.raw_lengthscale":
torch.tensor([[-0.99]]),
"covar_module.base_kernel.lengthscale_prior.concentration":
torch.tensor(3.0),
"covar_module.base_kernel.lengthscale_prior.rate":
torch.tensor(6.0),
"covar_module.outputscale_prior.concentration":
torch.tensor(2.0),
"covar_module.outputscale_prior.rate":
torch.tensor(0.1500),
}
train_x = torch.linspace(0, 1, 10, device=self.device,
dtype=dtype).unsqueeze(-1)
train_y = torch.sin(train_x * (2 * math.pi))
noise = torch.tensor(NEI_NOISE, device=self.device, dtype=dtype)
train_y += noise
train_yvar = torch.full_like(train_y, 0.25**2)
model = FixedNoiseGP(train_X=train_x,
train_Y=train_y,
train_Yvar=train_yvar)
model.load_state_dict(state_dict)
model.to(train_x)
model.eval()
return model
def initialize_model_nei(train_x, train_obj, state_dict=None):
"""
Define model for the objective.
:param train_x: input tensor
:param train_obj: output tensor -> g(x) + s(x)
:param state_dict: optional model parameters
:return:
"""
model = FixedNoiseGP(train_x, train_obj, train_yvar.expand_as(train_obj)).to(train_x)
mll = ExactMarginalLogLikelihood(model.likelihood, model)
# load state dict if it is passed
if state_dict is not None:
model.load_state_dict(state_dict)
return mll, model
def test_roundtrip(self, cuda=False):
device = torch.device("cuda") if cuda else torch.device("cpu")
for dtype in (torch.float, torch.double):
train_X = torch.rand(10, 2, device=device, dtype=dtype)
train_Y1 = train_X.sum(dim=-1)
train_Y2 = train_X[:, 0] - train_X[:, 1]
train_Y = torch.stack([train_Y1, train_Y2], dim=-1)
# SingleTaskGP
batch_gp = SingleTaskGP(train_X, train_Y)
list_gp = batched_to_model_list(batch_gp)
batch_gp_recov = model_list_to_batched(list_gp)
sd_orig = batch_gp.state_dict()
sd_recov = batch_gp_recov.state_dict()
self.assertTrue(set(sd_orig) == set(sd_recov))
self.assertTrue(
all(torch.equal(sd_orig[k], sd_recov[k]) for k in sd_orig))
# FixedNoiseGP
batch_gp = FixedNoiseGP(train_X, train_Y, torch.rand_like(train_Y))
list_gp = batched_to_model_list(batch_gp)
batch_gp_recov = model_list_to_batched(list_gp)
sd_orig = batch_gp.state_dict()
sd_recov = batch_gp_recov.state_dict()
self.assertTrue(set(sd_orig) == set(sd_recov))
self.assertTrue(
all(torch.equal(sd_orig[k], sd_recov[k]) for k in sd_orig))
def test_roundtrip(self):
for dtype in (torch.float, torch.double):
train_X = torch.rand(10, 2, device=self.device, dtype=dtype)
train_Y1 = train_X.sum(dim=-1)
train_Y2 = train_X[:, 0] - train_X[:, 1]
train_Y = torch.stack([train_Y1, train_Y2], dim=-1)
# SingleTaskGP
batch_gp = SingleTaskGP(train_X, train_Y)
list_gp = batched_to_model_list(batch_gp)
batch_gp_recov = model_list_to_batched(list_gp)
sd_orig = batch_gp.state_dict()
sd_recov = batch_gp_recov.state_dict()
self.assertTrue(set(sd_orig) == set(sd_recov))
self.assertTrue(all(torch.equal(sd_orig[k], sd_recov[k]) for k in sd_orig))
# FixedNoiseGP
batch_gp = FixedNoiseGP(train_X, train_Y, torch.rand_like(train_Y))
list_gp = batched_to_model_list(batch_gp)
batch_gp_recov = model_list_to_batched(list_gp)
sd_orig = batch_gp.state_dict()
sd_recov = batch_gp_recov.state_dict()
self.assertTrue(set(sd_orig) == set(sd_recov))
self.assertTrue(all(torch.equal(sd_orig[k], sd_recov[k]) for k in sd_orig))
# SingleTaskMultiFidelityGP
for lin_trunc in (False, True):
batch_gp = SingleTaskMultiFidelityGP(
train_X, train_Y, iteration_fidelity=1, linear_truncated=lin_trunc
)
list_gp = batched_to_model_list(batch_gp)
batch_gp_recov = model_list_to_batched(list_gp)
sd_orig = batch_gp.state_dict()
sd_recov = batch_gp_recov.state_dict()
self.assertTrue(set(sd_orig) == set(sd_recov))
self.assertTrue(
all(torch.equal(sd_orig[k], sd_recov[k]) for k in sd_orig)
)
def _getBatchedModel(
self, kind="SingleTaskGP", double=False, outcome_transform=False
):
dtype = torch.double if double else torch.float
train_x = torch.linspace(0, 1, 10, device=self.device, dtype=dtype).unsqueeze(
-1
)
noise = torch.tensor(NOISE, device=self.device, dtype=dtype)
train_y1 = torch.sin(train_x * (2 * math.pi)) + noise
train_y2 = torch.sin(train_x * (2 * math.pi)) + noise
train_y = torch.cat([train_y1, train_y2], dim=-1)
kwargs = {}
if outcome_transform:
kwargs["outcome_transform"] = Standardize(m=2)
if kind == "SingleTaskGP":
model = SingleTaskGP(train_x, train_y, **kwargs)
elif kind == "FixedNoiseGP":
model = FixedNoiseGP(
train_x, train_y, 0.1 * torch.ones_like(train_y), **kwargs
)
elif kind == "HeteroskedasticSingleTaskGP":
model = HeteroskedasticSingleTaskGP(
train_x, train_y, 0.1 * torch.ones_like(train_y), **kwargs
)
else:
raise NotImplementedError
mll = ExactMarginalLogLikelihood(model.likelihood, model)
return mll.to(device=self.device, dtype=dtype)
def initialize_model(train_x, train_y, train_y_sem):
"""
Defines a GP given X, Y, and noise observations (standard error of mean)
train_x (theta): (n_observations, n_parameters)
train_y (G_obs): (n_observations, n_black_box_outputs)
train_y (G_obs_sem): (n_observations, n_black_box_outputs)
"""
train_ynoise = train_y_sem.pow(2.0) # noise is in variance units
# standardize outputs to zero mean, unit variance (over n_observations dimension)
n_output_dims = (n_days * n_age if per_age_group_objective else n_days) \
if args.model_multi_output_simulator else 1
outcome_transform = Standardize(m=n_output_dims)
# train_y = standardize(train_y) (the above also normalizes noise)
# choose model
if args.model_noise_via_sem:
assert (args.model_multi_output_simulator)
model = FixedNoiseGP(train_x,
train_y,
train_ynoise,
outcome_transform=outcome_transform)
else:
model = SingleTaskGP(train_x,
train_y,
outcome_transform=outcome_transform)
# "Loss" for GPs - the marginal log likelihood
mll = ExactMarginalLogLikelihood(model.likelihood, model)
return mll, model
def test_batched_to_model_list(self):
for dtype in (torch.float, torch.double):
# test SingleTaskGP
train_X = torch.rand(10, 2, device=self.device, dtype=dtype)
train_Y1 = train_X.sum(dim=-1)
train_Y2 = train_X[:, 0] - train_X[:, 1]
train_Y = torch.stack([train_Y1, train_Y2], dim=-1)
batch_gp = SingleTaskGP(train_X, train_Y)
list_gp = batched_to_model_list(batch_gp)
self.assertIsInstance(list_gp, ModelListGP)
# test FixedNoiseGP
batch_gp = FixedNoiseGP(train_X, train_Y, torch.rand_like(train_Y))
list_gp = batched_to_model_list(batch_gp)
self.assertIsInstance(list_gp, ModelListGP)
# test SingleTaskMultiFidelityGP
for lin_trunc in (False, True):
batch_gp = SingleTaskMultiFidelityGP(
train_X, train_Y, iteration_fidelity=1, linear_truncated=lin_trunc
)
list_gp = batched_to_model_list(batch_gp)
self.assertIsInstance(list_gp, ModelListGP)
# test HeteroskedasticSingleTaskGP
batch_gp = HeteroskedasticSingleTaskGP(
train_X, train_Y, torch.rand_like(train_Y)
)
with self.assertRaises(NotImplementedError):
batched_to_model_list(batch_gp)
def test_batched_to_model_list(self):
for dtype in (torch.float, torch.double):
# test SingleTaskGP
train_X = torch.rand(10, 2, device=self.device, dtype=dtype)
train_Y1 = train_X.sum(dim=-1)
train_Y2 = train_X[:, 0] - train_X[:, 1]
train_Y = torch.stack([train_Y1, train_Y2], dim=-1)
batch_gp = SingleTaskGP(train_X, train_Y)
list_gp = batched_to_model_list(batch_gp)
self.assertIsInstance(list_gp, ModelListGP)
# test FixedNoiseGP
batch_gp = FixedNoiseGP(train_X, train_Y, torch.rand_like(train_Y))
list_gp = batched_to_model_list(batch_gp)
self.assertIsInstance(list_gp, ModelListGP)
# test SingleTaskMultiFidelityGP
for lin_trunc in (False, True):
batch_gp = SingleTaskMultiFidelityGP(
train_X,
train_Y,
iteration_fidelity=1,
linear_truncated=lin_trunc)
list_gp = batched_to_model_list(batch_gp)
self.assertIsInstance(list_gp, ModelListGP)
# test HeteroskedasticSingleTaskGP
batch_gp = HeteroskedasticSingleTaskGP(train_X, train_Y,
torch.rand_like(train_Y))
with self.assertRaises(NotImplementedError):
batched_to_model_list(batch_gp)
# test with transforms
input_tf = Normalize(
d=2,
bounds=torch.tensor([[0.0, 0.0], [1.0, 1.0]],
device=self.device,
dtype=dtype),
)
octf = Standardize(m=2)
batch_gp = SingleTaskGP(train_X,
train_Y,
outcome_transform=octf,
input_transform=input_tf)
list_gp = batched_to_model_list(batch_gp)
for i, m in enumerate(list_gp.models):
self.assertIsInstance(m.input_transform, Normalize)
self.assertTrue(
torch.equal(m.input_transform.bounds, input_tf.bounds))
self.assertIsInstance(m.outcome_transform, Standardize)
self.assertEqual(m.outcome_transform._m, 1)
expected_octf = octf.subset_output(idcs=[i])
for attr_name in ["means", "stdvs", "_stdvs_sq"]:
self.assertTrue(
torch.equal(
m.outcome_transform.__getattr__(attr_name),
expected_octf.__getattr__(attr_name),
))
def initialize_model(train_x, train_y, train_y_sem):
"""
Defines a GP given X, Y, and noise observations (standard error of mean)
"""
train_ynoise = train_y_sem.pow(2.0) # noise is in variance units
# standardize outputs to zero mean, unit variance to have good hyperparameter tuning
model = FixedNoiseGP(train_x, train_y, train_ynoise, outcome_transform=Standardize(m=n_days * n_age))
# "Loss" for GPs - the marginal log likelihood
mll = ExactMarginalLogLikelihood(model.likelihood, model)
return mll, model
def fit_gp_model(self,
arm: int,
alternative: int = None,
update: bool = False) -> None:
"""
Fits a GP model to the given arm
:param arm: Arm index
:param alternative: Last sampled arm alternative. Used when adding samples
without refitting
:param update: Forces GP to be fitted. Otherwise, it is fitted every
self.gp_update_freq samples.
:return: None
"""
arm_sample_count = sum([len(e) for e in self.observations[arm]])
if update or arm_sample_count % self.gp_update_freq == 0:
train_X_list = list()
train_Y_list = list()
for j in range(len(self.alternative_points[arm])):
for k in range(len(self.observations[arm][j])):
train_X_list.append(
self.alternative_points[arm][j].unsqueeze(-2))
train_Y_list.append(
self.observations[arm][j][k].unsqueeze(-2))
train_X = torch.cat(train_X_list, dim=0)
train_Y = torch.cat(train_Y_list, dim=0)
if self.noise_std is None:
model = SingleTaskGP(train_X,
train_Y,
outcome_transform=Standardize(m=1))
else:
model = FixedNoiseGP(
train_X,
train_Y,
train_Yvar=torch.tensor([self.noise_std**2
]).expand_as(train_Y),
outcome_transform=Standardize(m=1),
)
mll = ExactMarginalLogLikelihood(model.likelihood, model)
fit_gpytorch_model(mll)
self.models[arm] = model
else:
last_point = self.alternative_points[arm][alternative].reshape(
1, -1)
last_observation = self.observations[arm][alternative][-1].reshape(
1, -1)
self.models[arm].condition_on_observations(last_point,
last_observation,
noise=self.noise_std**2)
def test_batched_to_model_list(self, cuda=False):
device = torch.device("cuda") if cuda else torch.device("cpu")
for dtype in (torch.float, torch.double):
# test SingleTaskGP
train_X = torch.rand(10, 2, device=device, dtype=dtype)
train_Y1 = train_X.sum(dim=-1)
train_Y2 = train_X[:, 0] - train_X[:, 1]
train_Y = torch.stack([train_Y1, train_Y2], dim=-1)
batch_gp = SingleTaskGP(train_X, train_Y)
list_gp = batched_to_model_list(batch_gp)
self.assertIsInstance(list_gp, ModelListGP)
# test FixedNoiseGP
batch_gp = FixedNoiseGP(train_X, train_Y, torch.rand_like(train_Y))
list_gp = batched_to_model_list(batch_gp)
self.assertIsInstance(list_gp, ModelListGP)
# test HeteroskedasticSingleTaskGP
batch_gp = HeteroskedasticSingleTaskGP(train_X, train_Y,
torch.rand_like(train_Y))
with self.assertRaises(NotImplementedError):
batched_to_model_list(batch_gp)
def test_batched_to_model_list(self):
for dtype in (torch.float, torch.double):
# test SingleTaskGP
train_X = torch.rand(10, 2, device=self.device, dtype=dtype)
train_Y1 = train_X.sum(dim=-1)
train_Y2 = train_X[:, 0] - train_X[:, 1]
train_Y = torch.stack([train_Y1, train_Y2], dim=-1)
batch_gp = SingleTaskGP(train_X, train_Y)
list_gp = batched_to_model_list(batch_gp)
self.assertIsInstance(list_gp, ModelListGP)
# test FixedNoiseGP
batch_gp = FixedNoiseGP(train_X, train_Y, torch.rand_like(train_Y))
list_gp = batched_to_model_list(batch_gp)
self.assertIsInstance(list_gp, ModelListGP)
# test SingleTaskMultiFidelityGP
for lin_trunc in (False, True):
batch_gp = SingleTaskMultiFidelityGP(
train_X,
train_Y,
iteration_fidelity=1,
linear_truncated=lin_trunc)
list_gp = batched_to_model_list(batch_gp)
self.assertIsInstance(list_gp, ModelListGP)
# test HeteroskedasticSingleTaskGP
batch_gp = HeteroskedasticSingleTaskGP(train_X, train_Y,
torch.rand_like(train_Y))
with self.assertRaises(NotImplementedError):
batched_to_model_list(batch_gp)
# test input transform
input_tf = Normalize(
d=2,
bounds=torch.tensor([[0.0, 0.0], [1.0, 1.0]],
device=self.device,
dtype=dtype),
)
batch_gp = SingleTaskGP(train_X, train_Y, input_transform=input_tf)
list_gp = batched_to_model_list(batch_gp)
for m in list_gp.models:
self.assertIsInstance(m.input_transform, Normalize)
self.assertTrue(
torch.equal(m.input_transform.bounds, input_tf.bounds))
def _getBatchedModel(self, kind="SingleTaskGP", double=False, cuda=False):
device = torch.device("cuda") if cuda else torch.device("cpu")
dtype = torch.double if double else torch.float
train_x = torch.linspace(0, 1, 10, device=device,
dtype=dtype).unsqueeze(-1)
noise = torch.tensor(NOISE, device=device, dtype=dtype)
train_y1 = torch.sin(train_x * (2 * math.pi)) + noise
train_y2 = torch.sin(train_x * (2 * math.pi)) + noise
train_y = torch.cat([train_y1, train_y2], dim=-1)
if kind == "SingleTaskGP":
model = SingleTaskGP(train_x, train_y)
elif kind == "FixedNoiseGP":
model = FixedNoiseGP(train_x, train_y,
0.1 * torch.ones_like(train_y))
elif kind == "HeteroskedasticSingleTaskGP":
model = HeteroskedasticSingleTaskGP(train_x, train_y,
0.1 * torch.ones_like(train_y))
else:
raise NotImplementedError
mll = ExactMarginalLogLikelihood(model.likelihood, model)
return mll.to(device=device, dtype=dtype)
def get_fitted_model(train_X, train_Y, train_Yvar, state_dict=None):
"""
Get a single task GP. The model will be fit unless a state_dict with model
hyperparameters is provided.
"""
Y_mean = train_Y.mean(dim=-2, keepdim=True)
Y_std = train_Y.std(dim=-2, keepdim=True)
model = FixedNoiseGP(train_X, (train_Y - Y_mean) / Y_std, train_Yvar)
model.Y_mean = Y_mean
model.Y_std = Y_std
if state_dict is None:
mll = ExactMarginalLogLikelihood(model.likelihood, model).to(train_X)
fit_gpytorch_model(mll)
else:
model.load_state_dict(state_dict)
return model
def initialize_model(X, Y, old_model=None, **kwargs):
if old_model is None:
covar_module = ScaleKernel(
MaternKernel(
nu=2.5,
lengthscale_prior=GammaPrior(3.0, 6.0),
lengthscale_constraint=Interval(1e-4, 12.0),
),
outputscale_prior=GammaPrior(2.0, 0.15),
outputscale_constraint=Interval(1e-4, 12.0),
)
if args.fixed_noise:
model_obj = FixedNoiseGP(
X, Y, train_Yvar=noise, covar_module=covar_module
)
else:
model_obj = SingleTaskGP(X, Y, covar_module=covar_module)
else:
model_obj = old_model
mll = ExactMarginalLogLikelihood(model_obj.likelihood, model_obj)
return model_obj, mll
def CreateModel(xtrain, ytrain):
'''
Creates and trains a GpyTorch GP model.
'''
# noise_prior = GammaPrior(0.1, 0.05)
# noise_prior_mode = (noise_prior.concentration - 1) / noise_prior.rate
# MIN_INFERRED_NOISE_LEVEL = 1e-5
# likelihood = GaussianLikelihood(
# noise_prior=noise_prior,
# noise_constraint=GreaterThan(
# MIN_INFERRED_NOISE_LEVEL,
# transform=None,
# initial_value=noise_prior_mode,
# ),
# )
#model = SingleTaskGP(xtrain, ytrain,likelihood = likelihood)
model = FixedNoiseGP(xtrain,
ytrain,
train_Yvar=torch.full_like(ytrain, 1e-4))
mll = ExactMarginalLogLikelihood(model.likelihood, model)
fit_gpytorch_model(mll)
return (model)
def _get_model(self, cuda=False, dtype=torch.float):
device = torch.device("cuda") if cuda else torch.device("cpu")
state_dict = {
"mean_module.constant": torch.tensor([-0.0066]),
"covar_module.raw_outputscale": torch.tensor(1.0143),
"covar_module.base_kernel.raw_lengthscale": torch.tensor([[-0.99]]),
"covar_module.base_kernel.lengthscale_prior.concentration": torch.tensor(
3.0
),
"covar_module.base_kernel.lengthscale_prior.rate": torch.tensor(6.0),
"covar_module.outputscale_prior.concentration": torch.tensor(2.0),
"covar_module.outputscale_prior.rate": torch.tensor(0.1500),
}
train_x = torch.linspace(0, 1, 10, device=device, dtype=dtype)
train_y = torch.sin(train_x * (2 * math.pi))
noise = torch.tensor(NEI_NOISE, device=device, dtype=dtype)
train_y += noise
train_yvar = torch.full_like(train_y, 0.25 ** 2)
train_x = train_x.view(-1, 1)
model = FixedNoiseGP(train_X=train_x, train_Y=train_y, train_Yvar=train_yvar)
model.load_state_dict(state_dict)
model.to(train_x)
model.eval()
return model
def test_model_list_to_batched(self):
for dtype in (torch.float, torch.double):
# basic test
train_X = torch.rand(10, 2, device=self.device, dtype=dtype)
train_Y1 = train_X.sum(dim=-1, keepdim=True)
train_Y2 = (train_X[:, 0] - train_X[:, 1]).unsqueeze(-1)
gp1 = SingleTaskGP(train_X, train_Y1)
gp2 = SingleTaskGP(train_X, train_Y2)
list_gp = ModelListGP(gp1, gp2)
batch_gp = model_list_to_batched(list_gp)
self.assertIsInstance(batch_gp, SingleTaskGP)
# test degenerate (single model)
batch_gp = model_list_to_batched(ModelListGP(gp1))
self.assertEqual(batch_gp._num_outputs, 1)
# test different model classes
gp2 = FixedNoiseGP(train_X, train_Y1, torch.ones_like(train_Y1))
with self.assertRaises(UnsupportedError):
model_list_to_batched(ModelListGP(gp1, gp2))
# test non-batched models
gp1_ = SimpleGPyTorchModel(train_X, train_Y1)
gp2_ = SimpleGPyTorchModel(train_X, train_Y2)
with self.assertRaises(UnsupportedError):
model_list_to_batched(ModelListGP(gp1_, gp2_))
# test list of multi-output models
train_Y = torch.cat([train_Y1, train_Y2], dim=-1)
gp2 = SingleTaskGP(train_X, train_Y)
with self.assertRaises(UnsupportedError):
model_list_to_batched(ModelListGP(gp1, gp2))
# test different training inputs
gp2 = SingleTaskGP(2 * train_X, train_Y2)
with self.assertRaises(UnsupportedError):
model_list_to_batched(ModelListGP(gp1, gp2))
# check scalar agreement
gp2 = SingleTaskGP(train_X, train_Y2)
gp2.likelihood.noise_covar.noise_prior.rate.fill_(1.0)
with self.assertRaises(UnsupportedError):
model_list_to_batched(ModelListGP(gp1, gp2))
# check tensor shape agreement
gp2 = SingleTaskGP(train_X, train_Y2)
gp2.covar_module.raw_outputscale = torch.nn.Parameter(
torch.tensor([0.0], device=self.device, dtype=dtype)
)
with self.assertRaises(UnsupportedError):
model_list_to_batched(ModelListGP(gp1, gp2))
# test HeteroskedasticSingleTaskGP
gp2 = HeteroskedasticSingleTaskGP(
train_X, train_Y1, torch.ones_like(train_Y1)
)
with self.assertRaises(NotImplementedError):
model_list_to_batched(ModelListGP(gp2))
# test custom likelihood
gp2 = SingleTaskGP(train_X, train_Y2, likelihood=GaussianLikelihood())
with self.assertRaises(NotImplementedError):
model_list_to_batched(ModelListGP(gp2))
# test FixedNoiseGP
train_X = torch.rand(10, 2, device=self.device, dtype=dtype)
train_Y1 = train_X.sum(dim=-1, keepdim=True)
train_Y2 = (train_X[:, 0] - train_X[:, 1]).unsqueeze(-1)
gp1_ = FixedNoiseGP(train_X, train_Y1, torch.rand_like(train_Y1))
gp2_ = FixedNoiseGP(train_X, train_Y2, torch.rand_like(train_Y2))
list_gp = ModelListGP(gp1_, gp2_)
batch_gp = model_list_to_batched(list_gp)
def main(benchmark_name, dataset_name, dimensions, method_name, num_runs,
run_start, num_iterations,
# acquisition_name,
# acquisition_optimizer_name,
gamma, num_random_init,
num_restarts, raw_samples, noise_variance_init,
# use_ard,
# use_input_warping,
standardize_targets,
input_dir, output_dir):
# TODO(LT): Turn into options
# device = "cpu"
device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
dtype = torch.double
benchmark = make_benchmark(benchmark_name,
dimensions=dimensions,
dataset_name=dataset_name,
input_dir=input_dir)
name = make_name(benchmark_name,
dimensions=dimensions,
dataset_name=dataset_name)
output_path = Path(output_dir).joinpath(name, method_name)
output_path.mkdir(parents=True, exist_ok=True)
options = dict(gamma=gamma, num_random_init=num_random_init,
num_restarts=num_restarts, raw_samples=raw_samples,
noise_variance_init=noise_variance_init,
standardize_targets=standardize_targets)
with output_path.joinpath("options.yaml").open('w') as f:
yaml.dump(options, f)
config_space = DenseConfigurationSpace(benchmark.get_config_space())
bounds = create_bounds(config_space.get_bounds(), device=device, dtype=dtype)
input_dim = config_space.get_dimensions()
def func(tensor, *args, **kwargs):
"""
Wrapper that receives and returns torch.Tensor
"""
config = dict_from_tensor(tensor, cs=config_space)
# turn into maximization problem
res = - benchmark.evaluate(config).value
return torch.tensor(res, device=device, dtype=dtype)
for run_id in trange(run_start, num_runs, unit="run"):
t_start = datetime.now()
rows = []
features = []
targets = []
noise_variance = torch.tensor(noise_variance_init, device=device, dtype=dtype)
state_dict = None
with trange(num_iterations) as iterations:
for i in iterations:
if len(targets) < num_random_init:
# click.echo(f"Completed {i}/{num_random_init} initial runs. "
# "Suggesting random candidate...")
# TODO(LT): support random seed
x_new = torch.rand(size=(input_dim,), device=device, dtype=dtype)
else:
# construct dataset
X = torch.vstack(features)
y = torch.hstack(targets).unsqueeze(axis=-1)
y = standardize(y) if standardize_targets else y
# construct model
# model = FixedNoiseGP(X, standardize(y), noise_variance.expand_as(y),
model = FixedNoiseGP(X, y, noise_variance.expand_as(y),
input_transform=None).to(X)
mll = ExactMarginalLogLikelihood(model.likelihood, model)
if state_dict is not None:
model.load_state_dict(state_dict)
# update model
fit_gpytorch_model(mll)
# construct acquisition function
tau = torch.quantile(y, q=1-gamma)
iterations.set_postfix(tau=tau.item())
ei = ExpectedImprovement(model=model, best_f=tau)
# optimize acquisition function
X_batch, b = optimize_acqf(acq_function=ei, bounds=bounds,
q=1,
num_restarts=num_restarts,
raw_samples=raw_samples,
options=dict(batch_limit=5,
maxiter=200))
x_new = X_batch.squeeze(axis=0)
state_dict = model.state_dict()
# evaluate blackbox objective
# t0 = datetime.now()
y_new = func(x_new)
t1 = datetime.now()
delta = t1 - t_start
# update dataset
features.append(x_new)
targets.append(y_new)
row = dict_from_tensor(x_new, cs=config_space)
row["loss"] = - y_new.item()
row["finished"] = delta.total_seconds()
rows.append(row)
data = pd.DataFrame(data=rows)
data.to_csv(output_path.joinpath(f"{run_id:03d}.csv"))
return 0
def main(
benchmark_name,
dataset_name,
dimensions,
method_name,
num_runs,
run_start,
num_iterations,
acquisition_name,
# acquisition_optimizer_name,
gamma,
num_random_init,
mc_samples,
batch_size,
num_fantasies,
num_restarts,
raw_samples,
noise_variance_init,
# use_ard,
# use_input_warping,
standardize_targets,
input_dir,
output_dir):
# TODO(LT): Turn into options
# device = "cpu"
device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
dtype = torch.double
benchmark = make_benchmark(benchmark_name,
dimensions=dimensions,
dataset_name=dataset_name,
input_dir=input_dir)
name = make_name(benchmark_name,
dimensions=dimensions,
dataset_name=dataset_name)
output_path = Path(output_dir).joinpath(name, method_name)
output_path.mkdir(parents=True, exist_ok=True)
options = dict(gamma=gamma,
num_random_init=num_random_init,
acquisition_name=acquisition_name,
mc_samples=mc_samples,
batch_size=batch_size,
num_restarts=num_restarts,
raw_samples=raw_samples,
num_fantasies=num_fantasies,
noise_variance_init=noise_variance_init,
standardize_targets=standardize_targets)
with output_path.joinpath("options.yaml").open('w') as f:
yaml.dump(options, f)
config_space = DenseConfigurationSpace(benchmark.get_config_space())
bounds = create_bounds(config_space.get_bounds(),
device=device,
dtype=dtype)
input_dim = config_space.get_dimensions()
def func(tensor, *args, **kwargs):
"""
Wrapper that receives and returns torch.Tensor
"""
config = dict_from_tensor(tensor, cs=config_space)
# turn into maximization problem
res = -benchmark.evaluate(config).value
return torch.tensor(res, device=device, dtype=dtype)
for run_id in trange(run_start, num_runs, unit="run"):
run_begin_t = batch_end_t_adj = batch_end_t = datetime.now()
frames = []
features = []
targets = []
noise_variance = torch.tensor(noise_variance_init,
device=device,
dtype=dtype)
state_dict = None
with trange(num_iterations) as iterations:
for batch in iterations:
if len(targets) < num_random_init:
# click.echo(f"Completed {i}/{num_random_init} initial runs. "
# "Suggesting random candidate...")
# TODO(LT): support random seed
X_batch = torch.rand(size=(batch_size, input_dim),
device=device,
dtype=dtype)
else:
# construct dataset
X = torch.vstack(features)
y = torch.hstack(targets).unsqueeze(axis=-1)
y = standardize(y) if standardize_targets else y
# construct model
# model = FixedNoiseGP(X, standardize(y), noise_variance.expand_as(y),
model = FixedNoiseGP(X,
y,
noise_variance.expand_as(y),
input_transform=None).to(X)
mll = ExactMarginalLogLikelihood(model.likelihood, model)
if state_dict is not None:
model.load_state_dict(state_dict)
# update model
fit_gpytorch_model(mll)
# construct acquisition function
tau = torch.quantile(y, q=1 - gamma)
iterations.set_postfix(tau=tau.item())
if acquisition_name == "q-KG":
assert num_fantasies is not None and num_fantasies > 0
acq = qKnowledgeGradient(model,
num_fantasies=num_fantasies)
elif acquisition_name == "q-EI":
assert mc_samples is not None and mc_samples > 0
qmc_sampler = SobolQMCNormalSampler(
num_samples=mc_samples)
acq = qExpectedImprovement(model=model,
best_f=tau,
sampler=qmc_sampler)
# optimize acquisition function
X_batch, b = optimize_acqf(acq_function=acq,
bounds=bounds,
q=batch_size,
num_restarts=num_restarts,
raw_samples=raw_samples,
options=dict(batch_limit=5,
maxiter=200))
state_dict = model.state_dict()
# begin batch evaluation
batch_begin_t = datetime.now()
decision_duration = batch_begin_t - batch_end_t
batch_begin_t_adj = batch_end_t_adj + decision_duration
eval_end_times = []
# TODO(LT): Deliberately not doing broadcasting for now since
# batch sizes are so small anyway. Can revisit later if there
# is a compelling reason to do it.
rows = []
for j, x_next in enumerate(X_batch):
# eval begin time
eval_begin_t = datetime.now()
# evaluate blackbox objective
y_next = func(x_next)
# eval end time
eval_end_t = datetime.now()
# eval duration
eval_duration = eval_end_t - eval_begin_t
# adjusted eval end time is the duration added to the
# time at which batch eval was started
eval_end_t_adj = batch_begin_t_adj + eval_duration
eval_end_times.append(eval_end_t_adj)
elapsed = eval_end_t_adj - run_begin_t
# update dataset
features.append(x_next)
targets.append(y_next)
row = dict_from_tensor(x_next, cs=config_space)
row["loss"] = -y_next.item()
row["cost_eval"] = eval_duration.total_seconds()
row["finished"] = elapsed.total_seconds()
rows.append(row)
batch_end_t = datetime.now()
batch_end_t_adj = max(eval_end_times)
frame = pd.DataFrame(data=rows) \
.assign(batch=batch,
cost_decision=decision_duration.total_seconds())
frames.append(frame)
data = pd.concat(frames, axis="index", ignore_index=True)
data.to_csv(output_path.joinpath(f"{run_id:03d}.csv"))
return 0
def test_model_list_to_batched(self):
for dtype in (torch.float, torch.double):
# basic test
train_X = torch.rand(10, 2, device=self.device, dtype=dtype)
train_Y1 = train_X.sum(dim=-1, keepdim=True)
train_Y2 = (train_X[:, 0] - train_X[:, 1]).unsqueeze(-1)
gp1 = SingleTaskGP(train_X, train_Y1)
gp2 = SingleTaskGP(train_X, train_Y2)
list_gp = ModelListGP(gp1, gp2)
batch_gp = model_list_to_batched(list_gp)
self.assertIsInstance(batch_gp, SingleTaskGP)
# test degenerate (single model)
batch_gp = model_list_to_batched(ModelListGP(gp1))
self.assertEqual(batch_gp._num_outputs, 1)
# test different model classes
gp2 = FixedNoiseGP(train_X, train_Y1, torch.ones_like(train_Y1))
with self.assertRaises(UnsupportedError):
model_list_to_batched(ModelListGP(gp1, gp2))
# test non-batched models
gp1_ = SimpleGPyTorchModel(train_X, train_Y1)
gp2_ = SimpleGPyTorchModel(train_X, train_Y2)
with self.assertRaises(UnsupportedError):
model_list_to_batched(ModelListGP(gp1_, gp2_))
# test list of multi-output models
train_Y = torch.cat([train_Y1, train_Y2], dim=-1)
gp2 = SingleTaskGP(train_X, train_Y)
with self.assertRaises(UnsupportedError):
model_list_to_batched(ModelListGP(gp1, gp2))
# test different training inputs
gp2 = SingleTaskGP(2 * train_X, train_Y2)
with self.assertRaises(UnsupportedError):
model_list_to_batched(ModelListGP(gp1, gp2))
# check scalar agreement
gp2 = SingleTaskGP(train_X, train_Y2)
gp2.likelihood.noise_covar.noise_prior.rate.fill_(1.0)
with self.assertRaises(UnsupportedError):
model_list_to_batched(ModelListGP(gp1, gp2))
# check tensor shape agreement
gp2 = SingleTaskGP(train_X, train_Y2)
gp2.covar_module.raw_outputscale = torch.nn.Parameter(
torch.tensor([0.0], device=self.device, dtype=dtype))
with self.assertRaises(UnsupportedError):
model_list_to_batched(ModelListGP(gp1, gp2))
# test HeteroskedasticSingleTaskGP
gp2 = HeteroskedasticSingleTaskGP(train_X, train_Y1,
torch.ones_like(train_Y1))
with self.assertRaises(NotImplementedError):
model_list_to_batched(ModelListGP(gp2))
# test custom likelihood
gp2 = SingleTaskGP(train_X,
train_Y2,
likelihood=GaussianLikelihood())
with self.assertRaises(NotImplementedError):
model_list_to_batched(ModelListGP(gp2))
# test FixedNoiseGP
train_X = torch.rand(10, 2, device=self.device, dtype=dtype)
train_Y1 = train_X.sum(dim=-1, keepdim=True)
train_Y2 = (train_X[:, 0] - train_X[:, 1]).unsqueeze(-1)
gp1_ = FixedNoiseGP(train_X, train_Y1, torch.rand_like(train_Y1))
gp2_ = FixedNoiseGP(train_X, train_Y2, torch.rand_like(train_Y2))
list_gp = ModelListGP(gp1_, gp2_)
batch_gp = model_list_to_batched(list_gp)
# test SingleTaskMultiFidelityGP
gp1_ = SingleTaskMultiFidelityGP(train_X,
train_Y1,
iteration_fidelity=1)
gp2_ = SingleTaskMultiFidelityGP(train_X,
train_Y2,
iteration_fidelity=1)
list_gp = ModelListGP(gp1_, gp2_)
batch_gp = model_list_to_batched(list_gp)
gp2_ = SingleTaskMultiFidelityGP(train_X,
train_Y2,
iteration_fidelity=2)
list_gp = ModelListGP(gp1_, gp2_)
with self.assertRaises(UnsupportedError):
model_list_to_batched(list_gp)
# test input transform
input_tf = Normalize(
d=2,
bounds=torch.tensor([[0.0, 0.0], [1.0, 1.0]],
device=self.device,
dtype=dtype),
)
gp1_ = SingleTaskGP(train_X, train_Y1, input_transform=input_tf)
gp2_ = SingleTaskGP(train_X, train_Y2, input_transform=input_tf)
list_gp = ModelListGP(gp1_, gp2_)
batch_gp = model_list_to_batched(list_gp)
self.assertIsInstance(batch_gp.input_transform, Normalize)
self.assertTrue(
torch.equal(batch_gp.input_transform.bounds, input_tf.bounds))
# test different input transforms
input_tf2 = Normalize(
d=2,
bounds=torch.tensor([[-1.0, -1.0], [1.0, 1.0]],
device=self.device,
dtype=dtype),
)
gp1_ = SingleTaskGP(train_X, train_Y1, input_transform=input_tf)
gp2_ = SingleTaskGP(train_X, train_Y2, input_transform=input_tf2)
list_gp = ModelListGP(gp1_, gp2_)
with self.assertRaises(UnsupportedError):
model_list_to_batched(list_gp)
# test batched input transform
input_tf2 = Normalize(
d=2,
bounds=torch.tensor([[-1.0, -1.0], [1.0, 1.0]],
device=self.device,
dtype=dtype),
batch_shape=torch.Size([3]),
)
gp1_ = SingleTaskGP(train_X, train_Y1, input_transform=input_tf2)
gp2_ = SingleTaskGP(train_X, train_Y2, input_transform=input_tf2)
list_gp = ModelListGP(gp1_, gp2_)
with self.assertRaises(UnsupportedError):
model_list_to_batched(list_gp)
# test outcome transform
octf = Standardize(m=1)
gp1_ = SingleTaskGP(train_X, train_Y1, outcome_transform=octf)
gp2_ = SingleTaskGP(train_X, train_Y2, outcome_transform=octf)
list_gp = ModelListGP(gp1_, gp2_)
with self.assertRaises(UnsupportedError):
model_list_to_batched(list_gp)
def main(args):
if args.cuda and torch.cuda.is_available():
device = torch.device("cuda:0")
else:
device = torch.device("cpu")
init_dict, train_dict, test_dict = prepare_data(args.data_loc,
args.num_init,
args.num_total)
init_x, init_y, init_y_var = (
init_dict["x"].to(device),
init_dict["y"].to(device),
init_dict["y_var"].to(device),
)
train_x, train_y, train_y_var = (
train_dict["x"].to(device),
train_dict["y"].to(device),
train_dict["y_var"].to(device),
)
test_x, test_y, test_y_var = (
test_dict["x"].to(device),
test_dict["y"].to(device),
test_dict["y_var"].to(device),
)
covar_module = ScaleKernel(
MaternKernel(
ard_num_dims=2,
nu=0.5,
lengthscale_prior=GammaPrior(3.0, 6.0),
),
outputscale_prior=GammaPrior(2.0, 0.15),
)
if not args.exact:
covar_module = GridInterpolationKernel(
base_kernel=covar_module,
grid_size=30,
num_dims=2,
grid_bounds=torch.tensor([[0.0, 1.0], [0.0, 1.0]]),
)
model = FixedNoiseGP(
init_x,
init_y.view(-1, 1),
init_y_var.view(-1, 1),
covar_module=covar_module,
).to(device)
model.mean_module = ZeroMean()
mll = ExactMarginalLogLikelihood(model.likelihood, model)
print("---- Fitting initial model ----")
start = time.time()
with skip_logdet_forward(True), use_toeplitz(args.toeplitz):
fit_gpytorch_torch(mll, options={"lr": 0.1, "maxiter": 1000})
end = time.time()
print("Elapsed fitting time: ", end - start)
model.zero_grad()
model.eval()
print("--- Generating initial predictions on test set ----")
start = time.time()
with detach_test_caches(True), max_cholesky_size(
args.cholesky_size), use_toeplitz(args.toeplitz):
pred_dist = model(train_x)
pred_mean = pred_dist.mean.detach()
# pred_var = pred_dist.variance.detach()
end = time.time()
print("Elapsed initial prediction time: ", end - start)
rmse_initial = ((pred_mean.view(-1) - train_y.view(-1))**2).mean().sqrt()
print("Initial RMSE: ", rmse_initial.item())
optimizer = torch.optim.Adam(model.parameters(), lr=1e-2)
mll_time_list = []
rmse_list = []
for i in range(500, train_x.shape[0]):
model.zero_grad()
model.train()
start = time.time()
with skip_logdet_forward(True), max_cholesky_size(
args.cholesky_size), use_toeplitz(args.toeplitz):
loss = -mll(model(*model.train_inputs), model.train_targets).sum()
loss.backward()
mll_time = start - time.time()
optimizer.step()
model.zero_grad()
optimizer.zero_grad()
start = time.time()
if not args.reset_training_data:
with torch.no_grad():
model.eval()
model.posterior(train_x[i].unsqueeze(0))
model = model.condition_on_observations(
X=train_x[i].unsqueeze(0),
Y=train_y[i].view(1, 1),
noise=train_y_var[i].view(-1, 1),
)
else:
model.set_train_data(train_x[:i], train_y[:i], strict=False)
model.likelihood.noise = train_y_var[:i].t()
fantasy_time = start - time.time()
mll_time_list.append([-mll_time, -fantasy_time])
if i % 25 == 0:
start = time.time()
model.eval()
model.zero_grad()
with detach_test_caches(), max_cholesky_size(10000):
pred_dist = model(train_x)
end = time.time()
rmse = (((pred_dist.mean -
train_y.view(-1))**2).mean().sqrt().item())
rmse_list.append([rmse, end - start])
print("Current RMSE: ", rmse)
#print(
# "Outputscale: ", model.covar_module.base_kernel.raw_outputscale
#)
#print(
# "Lengthscale: ",
# model.covar_module.base_kernel.base_kernel.raw_lengthscale,
#)
print("Step: ", i, "Train Loss: ", loss)
optimizer.param_groups[0]["lr"] *= 0.9
torch.save({
"training": mll_time_list,
"predictions": rmse_list
}, args.output)
def test_batched_multi_output_to_single_output(self):
for dtype in (torch.float, torch.double):
# basic test
train_X = torch.rand(10, 2, device=self.device, dtype=dtype)
train_Y = torch.stack(
[
train_X.sum(dim=-1),
(train_X[:, 0] - train_X[:, 1]),
],
dim=1,
)
batched_mo_model = SingleTaskGP(train_X, train_Y)
batched_so_model = batched_multi_output_to_single_output(
batched_mo_model)
self.assertIsInstance(batched_so_model, SingleTaskGP)
self.assertEqual(batched_so_model.num_outputs, 1)
# test non-batched models
non_batch_model = SimpleGPyTorchModel(train_X, train_Y[:, :1])
with self.assertRaises(UnsupportedError):
batched_multi_output_to_single_output(non_batch_model)
gp2 = HeteroskedasticSingleTaskGP(train_X, train_Y,
torch.ones_like(train_Y))
with self.assertRaises(NotImplementedError):
batched_multi_output_to_single_output(gp2)
# test custom likelihood
gp2 = SingleTaskGP(train_X,
train_Y,
likelihood=GaussianLikelihood())
with self.assertRaises(NotImplementedError):
batched_multi_output_to_single_output(gp2)
# test FixedNoiseGP
train_X = torch.rand(10, 2, device=self.device, dtype=dtype)
batched_mo_model = FixedNoiseGP(train_X, train_Y,
torch.rand_like(train_Y))
batched_so_model = batched_multi_output_to_single_output(
batched_mo_model)
self.assertIsInstance(batched_so_model, FixedNoiseGP)
self.assertEqual(batched_so_model.num_outputs, 1)
# test SingleTaskMultiFidelityGP
batched_mo_model = SingleTaskMultiFidelityGP(train_X,
train_Y,
iteration_fidelity=1)
batched_so_model = batched_multi_output_to_single_output(
batched_mo_model)
self.assertIsInstance(batched_so_model, SingleTaskMultiFidelityGP)
self.assertEqual(batched_so_model.num_outputs, 1)
# test input transform
input_tf = Normalize(
d=2,
bounds=torch.tensor([[0.0, 0.0], [1.0, 1.0]],
device=self.device,
dtype=dtype),
)
batched_mo_model = SingleTaskGP(train_X,
train_Y,
input_transform=input_tf)
batch_so_model = batched_multi_output_to_single_output(
batched_mo_model)
self.assertIsInstance(batch_so_model.input_transform, Normalize)
self.assertTrue(
torch.equal(batch_so_model.input_transform.bounds,
input_tf.bounds))
# test batched input transform
input_tf2 = Normalize(
d=2,
bounds=torch.tensor([[-1.0, -1.0], [1.0, 1.0]],
device=self.device,
dtype=dtype),
batch_shape=torch.Size([2]),
)
batched_mo_model = SingleTaskGP(train_X,
train_Y,
input_transform=input_tf2)
batched_so_model = batched_multi_output_to_single_output(
batched_mo_model)
self.assertIsInstance(batch_so_model.input_transform, Normalize)
self.assertTrue(
torch.equal(batch_so_model.input_transform.bounds,
input_tf.bounds))
# test outcome transform
batched_mo_model = SingleTaskGP(train_X,
train_Y,
outcome_transform=Standardize(m=2))
with self.assertRaises(NotImplementedError):
batched_multi_output_to_single_output(batched_mo_model)
def main(args):
if args.cuda and torch.cuda.is_available():
device = torch.device("cuda:0")
else:
device = torch.device("cpu")
init_dict, train_dict, test_dict = prepare_data(
args.data_loc,
args.num_init,
args.num_total,
test_is_year=False,
seed=args.seed,
)
init_x, init_y, init_y_var = (
init_dict["x"].to(device),
init_dict["y"].to(device),
init_dict["y_var"].to(device),
)
train_x, train_y, train_y_var = (
train_dict["x"].to(device),
train_dict["y"].to(device),
train_dict["y_var"].to(device),
)
test_x, test_y, test_y_var = (
test_dict["x"].to(device),
test_dict["y"].to(device),
test_dict["y_var"].to(device),
)
if args.model == "wiski":
model = FixedNoiseOnlineSKIGP(
init_x,
init_y.view(-1, 1),
init_y_var.view(-1, 1),
GridInterpolationKernel(
base_kernel=ScaleKernel(
MaternKernel(
ard_num_dims=2,
nu=0.5,
lengthscale_prior=GammaPrior(3.0, 6.0),
),
outputscale_prior=GammaPrior(2.0, 0.15),
),
grid_size=30,
num_dims=2,
grid_bounds=torch.tensor([[0.0, 1.0], [0.0, 1.0]]),
),
learn_additional_noise=False,
).to(device)
mll_type = lambda x, y: BatchedWoodburyMarginalLogLikelihood(
x, y, clear_caches_every_iteration=True)
elif args.model == "exact":
model = FixedNoiseGP(
init_x,
init_y.view(-1, 1),
init_y_var.view(-1, 1),
ScaleKernel(
MaternKernel(
ard_num_dims=2,
nu=0.5,
lengthscale_prior=GammaPrior(3.0, 6.0),
),
outputscale_prior=GammaPrior(2.0, 0.15),
),
).to(device)
mll_type = ExactMarginalLogLikelihood
mll = mll_type(model.likelihood, model)
print("---- Fitting initial model ----")
start = time.time()
model.train()
model.zero_grad()
# with max_cholesky_size(args.cholesky_size), skip_logdet_forward(True), \
# use_toeplitz(args.toeplitz), max_root_decomposition_size(args.sketch_size):
fit_gpytorch_torch(mll, options={"lr": 0.1, "maxiter": 1000})
end = time.time()
print("Elapsed fitting time: ", end - start)
print("Named parameters: ", list(model.named_parameters()))
print("--- Now computing initial RMSE")
model.eval()
with gpytorch.settings.skip_posterior_variances(True):
test_pred = model(test_x)
pred_rmse = ((test_pred.mean - test_y)**2).mean().sqrt()
print("---- Initial RMSE: ", pred_rmse.item())
all_outputs = []
start_ind = init_x.shape[0]
end_ind = int(start_ind + args.batch_size)
for step in range(args.num_steps):
if step > 0 and step % 25 == 0:
print("Beginning step ", step)
total_time_step_start = time.time()
if step > 0:
print("---- Fitting model ----")
start = time.time()
model.train()
model.zero_grad()
mll = mll_type(model.likelihood, model)
# with skip_logdet_forward(True), max_root_decomposition_size(
# args.sketch_size
# ), max_cholesky_size(args.cholesky_size), use_toeplitz(
# args.toeplitz
# ):
fit_gpytorch_torch(mll,
options={
"lr": 0.01 * (0.99**step),
"maxiter": 300
})
model.zero_grad()
end = time.time()
print("Elapsed fitting time: ", end - start)
print("Named parameters: ", list(model.named_parameters()))
if not args.random:
if args.model == "wiski":
botorch_model = OnlineSKIBotorchModel(model=model)
else:
botorch_model = model
# qmc_sampler = SobolQMCNormalSampler(num_samples=4)
bounds = torch.stack([torch.zeros(2), torch.ones(2)]).to(device)
qnipv = qNIPV(
model=botorch_model,
mc_points=test_x,
# sampler=qmc_sampler,
)
#with use_toeplitz(args.toeplitz), root_pred_var(True), fast_pred_var(True):
candidates, acq_value = optimize_acqf(
acq_function=qnipv,
bounds=bounds,
q=args.batch_size,
num_restarts=1,
raw_samples=10, # used for intialization heuristic
options={
"batch_limit": 5,
"maxiter": 200
},
)
else:
candidates = torch.rand(args.batch_size,
train_x.shape[-1],
device=device,
dtype=train_x.dtype)
acq_value = torch.zeros(1)
model.eval()
_ = model(test_x[:10]) # to init caches
print("---- Finished optimizing; now querying dataset ---- ")
with torch.no_grad():
covar_dists = model.covar_module(candidates, train_x)
nearest_points = covar_dists.evaluate().argmax(dim=-1)
new_x = train_x[nearest_points]
new_y = train_y[nearest_points]
new_y_var = train_y_var[nearest_points]
todrop = torch.tensor(
[x in nearest_points for x in range(train_x.shape[0])])
train_x, train_y, train_y_var = train_x[~todrop], train_y[
~todrop], train_y_var[~todrop]
print("New train_x shape", train_x.shape)
print("--- Now updating model with simulator ----")
model = model.condition_on_observations(X=new_x,
Y=new_y.view(-1, 1),
noise=new_y_var.view(
-1, 1))
print("--- Now computing updated RMSE")
model.eval()
# with gpytorch.settings.fast_pred_var(True), \
# detach_test_caches(True), \
# max_root_decomposition_size(args.sketch_size), \
# max_cholesky_size(args.cholesky_size), \
# use_toeplitz(args.toeplitz), root_pred_var(True):
test_pred = model(test_x)
pred_rmse = ((test_pred.mean.view(-1) -
test_y.view(-1))**2).mean().sqrt()
pred_avg_variance = test_pred.variance.mean()
total_time_step_elapsed_time = time.time() - total_time_step_start
step_output_list = [
total_time_step_elapsed_time,
acq_value.item(),
pred_rmse.item(),
pred_avg_variance.item()
]
print("Step RMSE: ", pred_rmse)
all_outputs.append(step_output_list)
start_ind = end_ind
end_ind = int(end_ind + args.batch_size)
output_dict = {
"model_state_dict": model.cpu().state_dict(),
"queried_points": {
'x': model.cpu().train_inputs[0],
'y': model.cpu().train_targets
},
"results": DataFrame(all_outputs)
}
torch.save(output_dict, args.output)
