Scalar estimators allow for the reduction over many output values (i.…

src/gfn/modules.py

@@ -9,6 +9,12 @@
 from gfn.states import DiscreteStates, States
 from gfn.utils.distributions import UnsqueezedCategorical
 
+REDUCTION_FXNS = {
+    "mean": torch.mean,
+    "sum": torch.sum,
+    "prod": torch.prod,
+}
+
 
 class GFNModule(ABC, nn.Module):
     r"""Base class for modules mapping states distributions.
@@ -41,9 +47,11 @@ class GFNModule(ABC, nn.Module):
             `gfn.utils.modules`), then the environment preprocessor needs to be an
             `EnumPreprocessor`.
         preprocessor: Preprocessor from the environment.
-        _output_dim_is_checked: Flag for tracking whether the output dimenions of
+        _output_dim_is_checked: Flag for tracking whether the output dimensions of
             the states (after being preprocessed and transformed by the modules) have
             been verified.
+        _is_backward: Flag for tracking whether this estimator is used for predicting
+            probability distributions over parents.
     """
 
     def __init__(
@@ -52,7 +60,7 @@ def __init__(
         preprocessor: Preprocessor | None = None,
         is_backward: bool = False,
     ) -> None:
-        """Initalize the FunctionEstimator with an environment and a module.
+        """Initialize the GFNModule with nn.Module and a preprocessor.
         Args:
             module: The module to use. If the module is a Tabular module (from
                 `gfn.utils.modules`), then the environment preprocessor needs to be an
@@ -134,9 +142,82 @@ def to_probability_distribution(
 
 
 class ScalarEstimator(GFNModule):
+    r"""Class for estimating scalars such as LogZ or state flow functions of DB/SubTB.
+
+    Training a GFlowNet requires sometimes requires the estimation of precise scalar
+    values, such as the partition function of flows on the DAG. This Estimator is
+    designed for those cases.
+
+    The function approximator used for `module` need not directly output a scalar. If
+    it does not, `reduction` will be used to aggregate the outputs of the module into
+    a single scalar.
+
+    Attributes:
+        preprocessor: Preprocessor object that transforms raw States objects to tensors
+            that can be used as input to the module. Optional, defaults to
+            `IdentityPreprocessor`.
+        module: The module to use. If the module is a Tabular module (from
+            `gfn.utils.modules`), then the environment preprocessor needs to be an
+            `EnumPreprocessor`.
+        preprocessor: Preprocessor from the environment.
+        _output_dim_is_checked: Flag for tracking whether the output dimensions of
+            the states (after being preprocessed and transformed by the modules) have
+            been verified.
+        _is_backward: Flag for tracking whether this estimator is used for predicting
+            probability distributions over parents.
+            reduction_function: String denoting the
+    """
+
+    def __init__(
+        self,
+        module: nn.Module,
+        preprocessor: Preprocessor | None = None,
+        is_backward: bool = False,
+        reduction: str = "mean",
+    ):
+        """Initialize the GFNModule with a scalar output.
+        Args:
+            module: The module to use. If the module is a Tabular module (from
+                `gfn.utils.modules`), then the environment preprocessor needs to be an
+                `EnumPreprocessor`.
+            preprocessor: Preprocessor object.
+            is_backward: Flags estimators of probability distributions over parents.
+            reduction: str name of the one of the REDUCTION_FXNS keys: {}
+        """.format(
+            list(REDUCTION_FXNS.keys())
+        )
+        super().__init__(module, preprocessor, is_backward)
+        assert reduction in REDUCTION_FXNS, "reduction function not one of {}".format(
+            REDUCTION_FXNS.keys()
+        )
+        self.reduction_fxn = REDUCTION_FXNS[reduction]
+
     def expected_output_dim(self) -> int:
         return 1
 
+    def forward(self, input: States | torch.Tensor) -> torch.Tensor:
+        """Forward pass of the module.
+
+        Args:
+            input: The input to the module, as states or a tensor.
+
+        Returns the output of the module, as a tensor of shape (*batch_shape, output_dim).
+        """
+        if isinstance(input, States):
+            input = self.preprocessor(input)
+
+        out = self.module(input)
+
+        # Ensures estimator outputs are always scalar.
+        if out.shape[-1] != 1:
+            out = self.reduction_fxn(out, -1)
+
+        if not self._output_dim_is_checked:
+            self.check_output_dim(out)
+            self._output_dim_is_checked = True
+
+        return out
+
 
 class DiscretePolicyEstimator(GFNModule):
     r"""Container for forward and backward policy estimators for discrete environments.
@@ -290,14 +371,57 @@ def forward(self, states: States, conditioning: torch.tensor) -> torch.Tensor:
 
 
 class ConditionalScalarEstimator(ConditionalDiscretePolicyEstimator):
+    r"""Class for conditionally estimating scalars (LogZ,  DB/SubTB state logF).
+
+    Training a GFlowNet requires sometimes requires the estimation of precise scalar
+    values, such as the partition function of flows on the DAG. In the case of a
+    conditional GFN, the logZ or logF estimate is also conditional. This Estimator is
+    designed for those cases.
+
+    The function approximator used for `final_module` need not directly output a scalar.
+    If it does not, `reduction` will be used to aggregate the outputs of the module into
+    a single scalar.
+
+    Attributes:
+        preprocessor: Preprocessor object that transforms raw States objects to tensors
+            that can be used as input to the module. Optional, defaults to
+            `IdentityPreprocessor`.
+        module: The module to use. If the module is a Tabular module (from
+            `gfn.utils.modules`), then the environment preprocessor needs to be an
+            `EnumPreprocessor`.
+        preprocessor: Preprocessor from the environment.
+        reduction_fxn: the selected torch reduction operation.
+        _output_dim_is_checked: Flag for tracking whether the output dimensions of
+            the states (after being preprocessed and transformed by the modules) have
+            been verified.
+        _is_backward: Flag for tracking whether this estimator is used for predicting
+            probability distributions over parents.
+            reduction_function: String denoting the
+    """
+
     def __init__(
         self,
         state_module: nn.Module,
         conditioning_module: nn.Module,
         final_module: nn.Module,
         preprocessor: Preprocessor | None = None,
         is_backward: bool = False,
+        reduction: str = "mean",
     ):
+        """Initialize a conditional GFNModule with a scalar output.
+        Args:
+            state_module: The module to use for state representations. If the module is
+                a Tabular module (from `gfn.utils.modules`), then the environment
+                preprocessor needs to be an `EnumPreprocessor`.
+            conditioning_module: The module to use for conditioning representations.
+            final_module: The module to use for computing the final output.
+            preprocessor: Preprocessor object.
+            is_backward: Flags estimators of probability distributions over parents.
+            reduction: str name of the one of the REDUCTION_FXNS keys: {}
+        """.format(
+            list(REDUCTION_FXNS.keys())
+        )
+
         super().__init__(
             state_module,
             conditioning_module,
@@ -306,6 +430,10 @@ def __init__(
             preprocessor=preprocessor,
             is_backward=is_backward,
         )
+        assert reduction in REDUCTION_FXNS, "reduction function not one of {}".format(
+            REDUCTION_FXNS.keys()
+        )
+        self.reduction_fxn = REDUCTION_FXNS[reduction]
 
     def forward(self, states: States, conditioning: torch.tensor) -> torch.Tensor:
         """Forward pass of the module.
@@ -318,6 +446,10 @@ def forward(self, states: States, conditioning: torch.tensor) -> torch.Tensor:
         """
         out = self._forward_trunk(states, conditioning)
 
+        # Ensures estimator outputs are always scalar.
+        if out.shape[-1] != 1:
+            out = self.reduction_fxn(out, -1)
+
         if not self._output_dim_is_checked:
             self.check_output_dim(out)
             self._output_dim_is_checked = True
@@ -333,13 +465,4 @@ def to_probability_distribution(
         module_output: torch.Tensor,
         **policy_kwargs: Any,
     ) -> Distribution:
-        """Transform the output of the module into a probability distribution.
-
-        Args:
-            states: The states to use.
-            module_output: The output of the module as a tensor of shape (*batch_shape, output_dim).
-            **policy_kwargs: Keyword arguments to modify the distribution.
-
-        Returns a distribution object.
-        """
         raise NotImplementedError

src/gfn/samplers.py

@@ -35,7 +35,7 @@ def sample_actions(
         save_estimator_outputs: bool = False,
         save_logprobs: bool = True,
         **policy_kwargs: Any,
-    ) -> Tuple[Actions, torch.Tensor | None, torch.Tensor | None,]:
+    ) -> Tuple[Actions, torch.Tensor | None, torch.Tensor | None]:
         """Samples actions from the given states.
 
         Args: