Add support for missing tasks in mtgp (#2960)

Summary:
X-link: facebookexternal/botorch_fb#24

X-link: facebook/Ax#4121


Currently, cross-validation in Ax fails when using a MTGP if there are multiple metrics and only some metrics have been observed for some tasks. This is a modeling problem, since the model is a ModelListGP and not all MTGPs in the list are required to have the same tasks. Hence when you pass in a test input, the model errors out if there are not observations from that task in the training data.

This avoids the error by mapping (optionally) mapping unexpected tasks to the "target task". This does not change the default behavior. For cross-validation in Ax, predictions are discarded if there are no observations for a given (task, metric) pair.

This will still error out in Ax if data for the target trial is missing.

Differential Revision: D79812024

Author: sdaulton

botorch/models/fully_bayesian_multitask.py

@@ -227,6 +227,7 @@ def __init__(
         outcome_transform: OutcomeTransform | None = None,
         input_transform: InputTransform | None = None,
         pyro_model: MultitaskSaasPyroModel | None = None,
+        validate_task_values: bool = True,
     ) -> None:
         r"""Initialize the fully Bayesian multi-task GP model.
 
@@ -251,6 +252,9 @@ def __init__(
                 in the model's forward pass.
             pyro_model: Optional `PyroModel` that has the same signature as
                 `MultitaskSaasPyroModel`. Defaults to `MultitaskSaasPyroModel`.
+            validate_task_values: If True, validate that the task values supplied in the
+                input are expected tasks values. If false, unexpected task values
+                will be mapped to the first output_task if supplied.
         """
         if not (
             train_X.ndim == train_Y.ndim == 2
@@ -288,22 +292,19 @@ def __init__(
             # set on `self` below, it will be applied to the posterior in the
             # `posterior` method of `MultiTaskGP`.
             outcome_transform=None,
+            all_tasks=all_tasks,
+            validate_task_values=validate_task_values,
         )
-        if all_tasks is not None and self._expected_task_values != set(all_tasks):
-            raise NotImplementedError(
-                "The `all_tasks` argument is not supported by SAAS MTGP. "
-                f"The training data includes tasks {self._expected_task_values}, "
-                f"got {all_tasks=}."
-            )
         self.to(train_X)
-
         self.mean_module = None
         self.covar_module = None
         self.likelihood = None
         if pyro_model is None:
             pyro_model = MultitaskSaasPyroModel()
+        # apply task_mapper
+        x_before, task_idcs, x_after = self._split_inputs(transformed_X)
         pyro_model.set_inputs(
-            train_X=transformed_X,
+            train_X=torch.cat([x_before, task_idcs, x_after], dim=-1),
             train_Y=train_Y,
             train_Yvar=train_Yvar,
             task_feature=task_feature,

botorch/models/gpytorch.py

@@ -779,39 +779,6 @@ class MultiTaskGPyTorchModel(GPyTorchModel, ABC):
     "long-format" multi-task GP in the style of `MultiTaskGP`.
     """
 
-    def _map_tasks(self, task_values: Tensor) -> Tensor:
-        """Map raw task values to the task indices used by the model.
-
-        Args:
-            task_values: A tensor of task values.
-
-        Returns:
-            A tensor of task indices with the same shape as the input
-                tensor.
-        """
-        if self._task_mapper is None:
-            if not (
-                torch.all(0 <= task_values) and torch.all(task_values < self.num_tasks)
-            ):
-                raise ValueError(
-                    "Expected all task features in `X` to be between 0 and "
-                    f"self.num_tasks - 1. Got {task_values}."
-                )
-        else:
-            task_values = task_values.long()
-
-            unexpected_task_values = set(task_values.unique().tolist()).difference(
-                self._expected_task_values
-            )
-            if len(unexpected_task_values) > 0:
-                raise ValueError(
-                    "Received invalid raw task values. Expected raw value to be in"
-                    f" {self._expected_task_values}, but got unexpected task values:"
-                    f" {unexpected_task_values}."
-                )
-            task_values = self._task_mapper[task_values]
-        return task_values
-
     def _apply_noise(
         self,
         X: Tensor,

botorch/models/multitask.py

@@ -115,6 +115,7 @@ def __init__(
         all_tasks: list[int] | None = None,
         outcome_transform: OutcomeTransform | _DefaultType | None = DEFAULT,
         input_transform: InputTransform | None = None,
+        validate_task_values: bool = True,
     ) -> None:
         r"""Multi-Task GP model using an ICM kernel.
 
@@ -157,6 +158,9 @@ def __init__(
                 instantiation of the model.
             input_transform: An input transform that is applied in the model's
                 forward pass.
+            validate_task_values: If True, validate that the task values supplied in the
+                input are expected tasks values. If false, unexpected task values
+                will be mapped to the first output_task if supplied.
 
         Example:
             >>> X1, X2 = torch.rand(10, 2), torch.rand(20, 2)
@@ -189,7 +193,7 @@ def __init__(
                 "This is not allowed as it will lead to errors during model training."
             )
         all_tasks = all_tasks or all_tasks_inferred
-        self.num_tasks = len(all_tasks)
+        self.num_tasks = len(all_tasks_inferred)
         if outcome_transform == DEFAULT:
             outcome_transform = Standardize(m=1, batch_shape=train_X.shape[:-2])
         if outcome_transform is not None:
@@ -249,19 +253,61 @@ def __init__(
 
         self.covar_module = data_covar_module * task_covar_module
         task_mapper = get_task_value_remapping(
-            task_values=torch.tensor(
-                all_tasks, dtype=torch.long, device=train_X.device
+            observed_task_values=torch.tensor(
+                all_tasks_inferred, dtype=torch.long, device=train_X.device
+            ),
+            all_task_values=torch.tensor(
+                sorted(all_tasks), dtype=torch.long, device=train_X.device
             ),
             dtype=train_X.dtype,
+            default_task_value=None if output_tasks is None else output_tasks[0],
         )
         self.register_buffer("_task_mapper", task_mapper)
-        self._expected_task_values = set(all_tasks)
+        self._expected_task_values = set(all_tasks_inferred)
         if input_transform is not None:
             self.input_transform = input_transform
         if outcome_transform is not None:
             self.outcome_transform = outcome_transform
+        self._validate_task_values = validate_task_values
         self.to(train_X)
 
+    def _map_tasks(self, task_values: Tensor) -> Tensor:
+        """Map raw task values to the task indices used by the model.
+
+        Args:
+            task_values: A tensor of task values.
+
+        Returns:
+            A tensor of task indices with the same shape as the input
+                tensor.
+        """
+        long_task_values = task_values.long()
+        if self._validate_task_values:
+            if self._task_mapper is None:
+                if not (
+                    torch.all(0 <= task_values)
+                    and torch.all(task_values < self.num_tasks)
+                ):
+                    raise ValueError(
+                        "Expected all task features in `X` to be between 0 and "
+                        f"self.num_tasks - 1. Got {task_values}."
+                    )
+            else:
+                unexpected_task_values = set(
+                    long_task_values.unique().tolist()
+                ).difference(self._expected_task_values)
+                if len(unexpected_task_values) > 0:
+                    raise ValueError(
+                        "Received invalid raw task values. Expected raw value to be in"
+                        f" {self._expected_task_values}, but got unexpected task"
+                        f" values: {unexpected_task_values}."
+                    )
+                task_values = self._task_mapper[long_task_values]
+        elif self._task_mapper is not None:
+            task_values = self._task_mapper[long_task_values]
+
+        return task_values
+
     def _split_inputs(self, x: Tensor) -> tuple[Tensor, Tensor, Tensor]:
         r"""Extracts features before task feature, task indices, and features after
         the task feature.
@@ -274,7 +320,7 @@ def _split_inputs(self, x: Tensor) -> tuple[Tensor, Tensor, Tensor]:
             3-element tuple containing
 
             - A  `q x d` or `b x q x d` tensor with features before the task feature
-            - A  `q` or `b x q` tensor with mapped task indices
+            - A  `q` or `b x q x 1` tensor with mapped task indices
             - A  `q x d` or `b x q x d` tensor with features after the task feature
         """
         batch_shape = x.shape[:-2]
@@ -314,7 +360,7 @@ def get_all_tasks(
             raise ValueError(f"Must have that -{d} <= task_feature <= {d}")
         task_feature = task_feature % (d + 1)
         all_tasks = (
-            train_X[..., task_feature].unique(sorted=True).to(dtype=torch.long).tolist()
+            train_X[..., task_feature].to(dtype=torch.long).unique(sorted=True).tolist()
         )
         return all_tasks, task_feature, d
 

botorch/models/transforms/outcome.py

@@ -511,11 +511,13 @@ class StratifiedStandardize(Standardize):
 
     def __init__(
         self,
-        task_values: Tensor,
         stratification_idx: int,
+        observed_task_values: Tensor,
+        all_task_values: Tensor,
         batch_shape: torch.Size = torch.Size(),  # noqa: B008
         min_stdv: float = 1e-8,
-        # dtype: torch.dtype = torch.double,
+        dtype: torch.dtype = torch.double,
+        default_task_value: int | None = None,
     ) -> None:
         r"""Standardize outcomes (zero mean, unit variance) along stratification dim.
 
@@ -528,13 +530,21 @@ def __init__(
             batch_shape: The batch_shape of the training targets.
             min_stddv: The minimum standard deviation for which to perform
                 standardization (if lower, only de-mean the data).
+            default_task_value: The default task value that unexpected tasks are
+                mapped to. This is used in `get_task_value_remapping`.
+
         """
         OutcomeTransform.__init__(self)
         self._stratification_idx = stratification_idx
-        task_values = task_values.unique(sorted=True)
-        self.strata_mapping = get_task_value_remapping(task_values, dtype=torch.double)
+        observed_task_values = observed_task_values.unique(sorted=True)
+        self.strata_mapping = get_task_value_remapping(
+            observed_task_values=observed_task_values,
+            all_task_values=all_task_values.unique(sorted=True),
+            dtype=dtype,
+            default_task_value=default_task_value,
+        )
         if self.strata_mapping is None:
-            self.strata_mapping = task_values
+            self.strata_mapping = observed_task_values
         n_strata = self.strata_mapping.shape[0]
         self._min_stdv = min_stdv
         self.register_buffer("means", torch.zeros(*batch_shape, n_strata, 1))

botorch/models/utils/assorted.py

@@ -405,13 +405,20 @@ class fantasize(_Flag):
     _state: bool = False
 
 
-def get_task_value_remapping(task_values: Tensor, dtype: torch.dtype) -> Tensor | None:
-    """Construct an mapping of discrete task values to contiguous int-valued floats.
+def get_task_value_remapping(
+    observed_task_values: Tensor,
+    all_task_values: Tensor,
+    dtype: torch.dtype,
+    default_task_value: int | None,
+) -> Tensor | None:
+    """Construct an mapping of observed task values to contiguous int-valued floats.
 
     Args:
-        task_values: A sorted long-valued tensor of task values.
+        observed_task_values: A sorted long-valued tensor of task values.
+        all_task_values: A sorted long-valued tensor of task values.
         dtype: The dtype of the model inputs (e.g. `X`), which the new
             task values should have mapped to (e.g. float, double).
+        default_task_value: The default task value to use for missing task values.
 
     Returns:
         A tensor of shape `task_values.max() + 1` that maps task values
@@ -425,17 +432,31 @@ def get_task_value_remapping(task_values: Tensor, dtype: torch.dtype) -> Tensor
     if dtype not in (torch.float, torch.double):
         raise ValueError(f"dtype must be torch.float or torch.double, but got {dtype}.")
     task_range = torch.arange(
-        len(task_values), dtype=task_values.dtype, device=task_values.device
+        len(observed_task_values),
+        dtype=all_task_values.dtype,
+        device=all_task_values.device,
     )
     mapper = None
-    if not torch.equal(task_values, task_range):
+
+    if default_task_value is None:
+        fill_value = float("nan")
+    else:
+        mask = observed_task_values == default_task_value
+        if not mask.any():
+            fill_value = float("nan")
+        else:
+            idx = mask.nonzero().item()
+            fill_value = task_range[idx]
+    # if not all tasks are observed or they are not contiguous integers
+    # then map them to contiguous integers
+    if not torch.equal(task_range, all_task_values):
         # Create a tensor that maps task values to new task values.
         # The number of tasks should be small, so this should be quite efficient.
         mapper = torch.full(
-            (int(task_values.max().item()) + 1,),
-            float("nan"),
+            (int(all_task_values.max().item()) + 1,),
+            fill_value,
             dtype=dtype,
-            device=task_values.device,
+            device=all_task_values.device,
         )
-        mapper[task_values] = task_range.to(dtype=dtype)
+        mapper[observed_task_values] = task_range.to(dtype=dtype)
     return mapper