diff --git a/pyproject.toml b/pyproject.toml
index 767e5c6cc..00c030ce1 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -45,6 +45,10 @@ dependencies = [
     "numpy>=1.26; python_version >= '3.12'",
     "numpy>=1.24; python_version >= '3.11'",
     "numpy>=1.22",
+    "torch>=2.8.0",
+    "optuna>=4.5.0",
+    "torch-geometric>=2.6.1",
+    "safetensors>=0.4.0",
     "typing-extensions>=4.1",  # for `assert_never`
     "qiskit-ibm-transpiler>=0.15.0; sys_platform != 'win32' or python_version != '3.13'", # pulls qiskit-serverless, which pulls ray[default], and the resolved ray 2.54.0 has no win_amd64 cp313 wheel
     "qiskit-ibm-ai-local-transpiler>=0.5.5",
@@ -121,6 +125,8 @@ log_level = "INFO"
 filterwarnings = [
     'error',
     'ignore:.*pytorch.*:UserWarning:',
+    "ignore:`torch_geometric.distributed` has been deprecated:DeprecationWarning:torch_geometric",
+    "ignore:.*'type_params' parameter of 'typing\\._eval_type'.*:DeprecationWarning:",
     'ignore:.*Values in x.*:RuntimeWarning:',
     'ignore:.*The least populated class in y has only 3 members, which is less than n_splits=5.*:UserWarning:',
     'ignore:.*divide by zero encountered in det.*:RuntimeWarning:',
@@ -131,7 +137,9 @@ filterwarnings = [
     'ignore:.*The property ``qiskit.circuit.instruction.Instruction.*`` is deprecated as of qiskit 1.3.0.*:DeprecationWarning:',
     # Windows: Python 3.13 can emit a RuntimeWarning about unsupported timeouts; keep tests strict otherwise.
     'ignore:.*Timeout is not supported on Windows\\.:RuntimeWarning',
-
+    'ignore:.*`torch_geometric\\.distributed` has been deprecated since 2\\.7\\.0.*:DeprecationWarning:',
+    "ignore::DeprecationWarning:torch_geometric.distributed",
+    'error',
 ]
 
 
@@ -160,6 +168,20 @@ exclude = [
     "docs/**",
 ]
 
+[[tool.mypy.overrides]]
+# `mqt.bench` and `sb3_contrib` are fully typed but take forever to install in the environment.
+# recent versions of `gym` are typed, but stable-baselines3 pins a very old version of gym.
+# qiskit is not yet marked as typed, but is typed mostly.
+# the other libraries do not have type stubs.
+module = ["qiskit.*", "joblib.*", "sklearn.*", "matplotlib.*", "gymnasium.*", "mqt.bench.*", "sb3_contrib.*", "bqskit.*", "qiskit_ibm_runtime.*", "networkx.*", "stable_baselines3.*", "torch", "torch.*", "torch_geometric", "torch_geometric.*", "optuna.*", "safetensors", "safetensors.torch", "safetensors.*" ]
+ignore_missing_imports = true
+
+# Relax type checking for the GNN module since torch and torch_geometric expose
+# many APIs as Any due to incomplete type stubs; the GNN implementation must
+# work with these untyped returns and may need to subclass Any-typed classes.
+[[tool.mypy.overrides]]
+module = ["mqt.predictor.ml.gnn"]
+disallow_subclassing_any = false
 
 [tool.ruff]
 line-length = 120
@@ -248,6 +270,7 @@ wille = "wille"
 anc = "anc"
 aer = "aer"
 fom = "fom"
+TPE = "TPE"
 
 
 [tool.repo-review]
diff --git a/src/mqt/predictor/_version.py b/src/mqt/predictor/_version.py
new file mode 100644
index 000000000..4add50026
--- /dev/null
+++ b/src/mqt/predictor/_version.py
@@ -0,0 +1,39 @@
+# Copyright (c) 2023 - 2026 Chair for Design Automation, TUM
+# Copyright (c) 2025 - 2026 Munich Quantum Software Company GmbH
+# All rights reserved.
+#
+# SPDX-License-Identifier: MIT
+#
+# Licensed under the MIT License
+
+# file generated by setuptools-scm
+# don't change, don't track in version control
+
+__all__ = [
+    "__commit_id__",
+    "__version__",
+    "__version_tuple__",
+    "commit_id",
+    "version",
+    "version_tuple",
+]
+
+TYPE_CHECKING = False
+if TYPE_CHECKING:
+    VERSION_TUPLE = tuple[int | str, ...]
+    COMMIT_ID = str | None
+else:
+    VERSION_TUPLE = object
+    COMMIT_ID = object
+
+version: str
+__version__: str
+__version_tuple__: VERSION_TUPLE
+version_tuple: VERSION_TUPLE
+commit_id: COMMIT_ID
+__commit_id__: COMMIT_ID
+
+__version__ = version = "0.1.dev957+g1f2bf74aa.d20260107"
+__version_tuple__ = version_tuple = (0, 1, "dev957", "g1f2bf74aa.d20260107")
+
+__commit_id__ = commit_id = None
diff --git a/src/mqt/predictor/hellinger/utils.py b/src/mqt/predictor/hellinger/utils.py
index ae568b3ce..22c4d90eb 100644
--- a/src/mqt/predictor/hellinger/utils.py
+++ b/src/mqt/predictor/hellinger/utils.py
@@ -132,12 +132,13 @@ def calc_device_specific_features(
     return np.array(list(feature_dict.values()))
 
 
-def get_hellinger_model_path(device: Target) -> Path:
-    """Returns the path to the trained model folder resulting from the machine learning training."""
-    training_data_path = Path(str(resources.files("mqt.predictor"))) / "ml" / "training_data"
-    model_path = (
-        training_data_path
-        / "trained_model"
-        / ("trained_hellinger_distance_regressor_" + device.description + ".joblib")
+def get_hellinger_model_path(device: Target, gnn: bool = False) -> Path:
+    """Returns the path to the trained model file resulting from the machine learning training."""
+    training_data_path = Path(str(resources.files("mqt.predictor"))) / "ml" / "training_data" / "trained_model"
+    device_description = str(device.description)
+    filename = (
+        (f"trained_hellinger_distance_regressor_gnn_{device_description}.pth")
+        if gnn
+        else (f"trained_hellinger_distance_regressor_{device_description}.joblib")
     )
-    return Path(model_path)
+    return training_data_path / filename
diff --git a/src/mqt/predictor/ml/__init__.py b/src/mqt/predictor/ml/__init__.py
index 98f7257a7..242465291 100644
--- a/src/mqt/predictor/ml/__init__.py
+++ b/src/mqt/predictor/ml/__init__.py
@@ -13,4 +13,9 @@
 from mqt.predictor.ml import helper
 from mqt.predictor.ml.predictor import Predictor, predict_device_for_figure_of_merit, setup_device_predictor
 
-__all__ = ["Predictor", "helper", "predict_device_for_figure_of_merit", "setup_device_predictor"]
+__all__ = [
+    "Predictor",
+    "helper",
+    "predict_device_for_figure_of_merit",
+    "setup_device_predictor",
+]
diff --git a/src/mqt/predictor/ml/gnn.py b/src/mqt/predictor/ml/gnn.py
new file mode 100644
index 000000000..54e52f3fb
--- /dev/null
+++ b/src/mqt/predictor/ml/gnn.py
@@ -0,0 +1,295 @@
+# Copyright (c) 2023 - 2026 Chair for Design Automation, TUM
+# Copyright (c) 2025 - 2026 Munich Quantum Software Company GmbH
+# All rights reserved.
+#
+# SPDX-License-Identifier: MIT
+#
+# Licensed under the MIT License
+
+"""Graph neural network models using SAGEConv layers."""
+
+from __future__ import annotations
+
+from typing import TYPE_CHECKING, Any
+
+import torch
+import torch.nn as nn
+import torch.nn.functional as functional
+from torch_geometric.nn import (
+    GraphNorm,
+    SAGEConv,
+    SAGPooling,
+    global_mean_pool,
+)
+
+if TYPE_CHECKING:
+    from collections.abc import Callable
+
+    from torch_geometric.data import Data
+
+
+class GraphConvolutionSage(nn.Module):
+    """Graph convolutional encoder using SAGEConv layers."""
+
+    def __init__(
+        self,
+        in_feats: int,
+        hidden_dim: int,
+        num_conv_wo_resnet: int,
+        num_resnet_layers: int,
+        *,
+        conv_activation: Callable[..., torch.Tensor] = functional.leaky_relu,
+        conv_act_kwargs: dict[str, Any] | None = None,
+        dropout_p: float = 0.2,
+        bidirectional: bool = True,
+        use_sag_pool: bool = False,
+        sag_ratio: float = 0.7,
+        sag_nonlinearity: Callable[..., torch.Tensor] = torch.tanh,
+    ) -> None:
+        """Initialize the graph convolutional encoder.
+
+        The encoder consists of a stack of SAGEConv layers followed by
+        optional SAGPooling before the global readout.
+
+        Args:
+            in_feats: Dimensionality of the node features.
+            hidden_dim: Output dimensionality of the first SAGEConv layer.
+            num_conv_wo_resnet: Number of SAGEConv layers before residual
+                connections are introduced.
+            num_resnet_layers: Number of SAGEConv layers with residual
+                connections.
+            conv_activation: Activation function applied after each graph
+                convolution. Defaults to torch.nn.functional.leaky_relu.
+            conv_act_kwargs: Additional keyword arguments passed to
+                conv_activation. Defaults to None.
+            dropout_p: Dropout probability applied after each graph layer.
+                Defaults to 0.2.
+            bidirectional: If True, apply message passing in both
+                directions (forward and reversed edges) and average the
+                results. Defaults to True.
+            use_sag_pool: If True, apply a single SAGPooling layer after
+                the convolutions and before readout. Defaults to False.
+            sag_ratio: Fraction of nodes to keep in SAGPooling. Must be in
+                (0, 1]. Defaults to 0.7.
+            sag_nonlinearity: Nonlinearity used inside SAGPooling for score
+                computation. Defaults to torch.tanh.
+        """
+        super().__init__()
+
+        if num_conv_wo_resnet < 1:
+            msg = "num_conv_wo_resnet must be at least 1"
+            raise ValueError(msg)
+
+        self.conv_activation = conv_activation
+        self.conv_act_kwargs = conv_act_kwargs or {}
+        self.bidirectional = bidirectional
+        self.use_sag_pool = use_sag_pool
+
+        # --- GRAPH ENCODER ---
+        self.convs: nn.ModuleList[SAGEConv] = nn.ModuleList()
+        self.norms: nn.ModuleList[GraphNorm] = nn.ModuleList()
+
+        # First layer: SAGE
+        self.convs.append(SAGEConv(in_feats, hidden_dim))
+        out_dim = hidden_dim
+        self.graph_emb_dim = out_dim
+        self.norms.append(GraphNorm(out_dim))
+
+        # Subsequent layers: SAGE with fixed width == out_dim
+        for _ in range(num_conv_wo_resnet - 1):
+            self.convs.append(SAGEConv(out_dim, out_dim))
+            self.norms.append(GraphNorm(out_dim))
+        for _ in range(num_resnet_layers):
+            self.convs.append(SAGEConv(out_dim, out_dim))
+            self.norms.append(GraphNorm(out_dim))
+
+        self.drop = nn.Dropout(dropout_p)
+        # Start residuals after the initial non-residual stack
+        self._residual_start = num_conv_wo_resnet
+        # Expose the final node embedding width
+        self.out_dim = out_dim
+
+        # --- SAGPooling layer (applied once, after all convs) ---
+        # Uses SAGEConv internally for attention scoring to match the stack.
+        if self.use_sag_pool:
+            if not (0.0 < sag_ratio <= 1.0):
+                msg = "sag_ratio must be in (0, 1]"
+                raise ValueError(msg)
+            self.sag_pool: SAGPooling | None = SAGPooling(
+                in_channels=self.out_dim,
+                ratio=sag_ratio,
+                GNN=SAGEConv,
+                nonlinearity=sag_nonlinearity,
+            )
+        else:
+            self.sag_pool = None
+
+    def _apply_conv_bidir(
+        self,
+        conv: SAGEConv,
+        x: torch.Tensor,
+        edge_index: torch.Tensor,
+    ) -> torch.Tensor:
+        """Apply a SAGEConv layer in forward and backward directions and average.
+
+        Args:
+            conv: Convolution layer taken from self.convs.
+            x: Node feature matrix of shape [num_nodes, in_channels].
+            edge_index: Edge index tensor of shape [2, num_edges].
+
+        Returns:
+            Tensor with updated node features of shape
+            [num_nodes, out_channels].
+        """
+        x_f = conv(x, edge_index)
+        if not self.bidirectional:
+            return x_f
+        x_b = conv(x, edge_index.flip(0))
+        return (x_f + x_b) / 2
+
+    def forward(self, data: Data) -> torch.Tensor:
+        """Encode a batch of graphs and return pooled graph embeddings.
+
+        The input batch of graphs is processed by the SAGEConv stack,
+        optionally followed by SAGPooling, and finally aggregated with
+        global mean pooling.
+
+        Args:
+            data: Batched torch_geometric.data.Data object.
+                Expected attributes:
+                - x: Node features of shape [num_nodes, in_feats].
+                - edge_index: Edge indices of shape [2, num_edges].
+                - batch: Graph indices for each node of shape
+                  [num_nodes].
+
+        Returns:
+            Tensor of shape [num_graphs, out_dim] containing one embedding
+            per input graph.
+        """
+        x, edge_index, batch = data.x, data.edge_index, data.batch
+
+        for i, conv in enumerate(self.convs):
+            x_new = self._apply_conv_bidir(conv, x, edge_index)
+            x_new = self.norms[i](x_new, batch=batch)
+            x_new = self.conv_activation(x_new, **self.conv_act_kwargs)
+            x_new = self.drop(x_new)
+
+            x = x_new if i < self._residual_start else x + x_new
+
+        # --- SAGPooling (hierarchical pooling before readout) ---
+        if self.sag_pool is not None:
+            # SAGPooling may also return edge_attr, perm, score; we ignore those here.
+            x, edge_index, _, batch, _, _ = self.sag_pool(
+                x,
+                edge_index,
+                batch=batch,
+            )
+
+        return global_mean_pool(x, batch)
+
+
+class GNN(nn.Module):
+    """Graph neural network with a SAGE-based encoder and MLP head.
+
+    This model first encodes each input graph using GraphConvolutionSage
+    and then applies a feed-forward neural network to the resulting graph
+    embeddings to produce the final prediction.
+    """
+
+    def __init__(
+        self,
+        in_feats: int,
+        hidden_dim: int,
+        num_conv_wo_resnet: int,
+        num_resnet_layers: int,
+        mlp_units: list[int],
+        *,
+        conv_activation: Callable[..., torch.Tensor] = functional.leaky_relu,
+        conv_act_kwargs: dict[str, Any] | None = None,
+        mlp_activation: Callable[..., torch.Tensor] = functional.leaky_relu,
+        mlp_act_kwargs: dict[str, Any] | None = None,
+        dropout_p: float = 0.2,
+        bidirectional: bool = True,
+        output_dim: int = 1,
+        use_sag_pool: bool = False,
+        sag_ratio: float = 0.7,
+        sag_nonlinearity: Callable[..., torch.Tensor] = torch.tanh,
+    ) -> None:
+        """Initialize the GNN model.
+
+        Args:
+            in_feats: Dimensionality of the input node features.
+            hidden_dim: Hidden dimensionality of the SAGEConv layers.
+            num_conv_wo_resnet: Number of SAGEConv layers before residual
+                connections are introduced in the encoder.
+            num_resnet_layers: Number of SAGEConv layers with residual
+                connections in the encoder.
+            mlp_units: List specifying the number of units in each hidden
+                layer of the MLP head.
+            conv_activation: Activation function applied after each graph
+                convolution. Defaults to torch.nn.functional.leaky_relu.
+            conv_act_kwargs: Additional keyword arguments passed to
+                conv_activation. Defaults to None.
+            mlp_activation: Activation function applied after each MLP layer.
+                Defaults to torch.nn.functional.leaky_relu.
+            mlp_act_kwargs: Additional keyword arguments passed to
+                mlp_activation. Defaults to None.
+            dropout_p: Dropout probability applied in the model (graph encoder and the MLP).
+                Defaults to 0.2.
+            bidirectional: If True, apply bidirectional message passing in
+                the encoder. Defaults to True.
+            output_dim: Dimensionality of the model output (e.g. number of
+                targets per graph). Defaults to 1.
+            use_sag_pool: If True, enable SAGPooling in the encoder.
+                Defaults to False.
+            sag_ratio: Fraction of nodes to keep in SAGPooling. Must be in
+                (0, 1]. Defaults to 0.7.
+            sag_nonlinearity: Nonlinearity used inside SAGPooling for score
+                computation. Defaults to torch.tanh.
+        """
+        super().__init__()
+
+        # Graph encoder
+        self.graph_conv = GraphConvolutionSage(
+            in_feats=in_feats,
+            hidden_dim=hidden_dim,
+            num_conv_wo_resnet=num_conv_wo_resnet,
+            num_resnet_layers=num_resnet_layers,
+            conv_activation=conv_activation,
+            conv_act_kwargs=conv_act_kwargs,
+            dropout_p=dropout_p,
+            bidirectional=bidirectional,
+            use_sag_pool=use_sag_pool,
+            sag_ratio=sag_ratio,
+            sag_nonlinearity=sag_nonlinearity,
+        )
+
+        self.mlp_activation = mlp_activation
+        self.mlp_act_kwargs = mlp_act_kwargs or {}
+        last_dim = self.graph_conv.graph_emb_dim
+        self.mlp_drop = nn.Dropout(dropout_p)
+        self.fcs: nn.ModuleList[nn.Linear] = nn.ModuleList()
+        for out_dim_ in mlp_units:
+            self.fcs.append(nn.Linear(last_dim, out_dim_))
+            last_dim = out_dim_
+        self.out = nn.Linear(last_dim, output_dim)
+
+    def forward(self, data: Data) -> torch.Tensor:
+        """Compute predictions for a batch of graphs.
+
+        The input graphs are encoded into graph embeddings by the
+        GraphConvolutionSage encoder, then passed through the MLP head
+        to obtain final predictions.
+
+        Args:
+            data: Batched torch_geometric.data.Data object
+                containing the graphs to be evaluated.
+
+        Returns:
+            Tensor of shape [num_graphs, output_dim] with the model
+            predictions for each graph in the batch.
+        """
+        x = self.graph_conv(data)
+        for fc in self.fcs:
+            x = self.mlp_drop(self.mlp_activation(fc(x), **self.mlp_act_kwargs))
+        return self.out(x)
diff --git a/src/mqt/predictor/ml/helper.py b/src/mqt/predictor/ml/helper.py
index ca9ba9029..c8ab2daae 100644
--- a/src/mqt/predictor/ml/helper.py
+++ b/src/mqt/predictor/ml/helper.py
@@ -15,12 +15,22 @@
 from pathlib import Path
 from typing import TYPE_CHECKING
 
+import numpy as np
+import torch
+from qiskit import transpile
+from qiskit.converters import circuit_to_dag
+from qiskit.dagcircuit import DAGOpNode
+from qiskit.transpiler import PassManager
+from qiskit.transpiler.passes import RemoveBarriers
+from sklearn.metrics import accuracy_score, classification_report, mean_absolute_error, mean_squared_error, r2_score
+
 from mqt.predictor.utils import calc_supermarq_features, get_openqasm_gates
 
 if TYPE_CHECKING:
-    import numpy as np
+    import torch_geometric
     from numpy._typing import NDArray
     from qiskit import QuantumCircuit
+    from torch import nn
 
 
 def get_path_training_data() -> Path:
@@ -40,6 +50,13 @@ def get_path_trained_model(figure_of_merit: str) -> Path:
     return get_path_training_data() / "trained_model" / ("trained_clf_" + figure_of_merit + ".joblib")
 
 
+def get_path_trained_model_gnn(figure_of_merit: str) -> Path:
+    """Return the path to the GNN checkpoint file for the given figure of merit."""
+    base_dir = get_path_training_data() / "trained_model"
+    filename = f"trained_gnn_{figure_of_merit}.pth"
+    return base_dir / filename
+
+
 def get_path_training_circuits() -> Path:
     """Returns the path to the training circuits folder."""
     return get_path_training_data() / "training_circuits"
@@ -50,6 +67,90 @@ def get_path_training_circuits_compiled() -> Path:
     return get_path_training_data() / "training_circuits_compiled"
 
 
+def get_openqasm_gates() -> list[str]:
+    """Returns a list of all quantum gates within the openQASM 2.0 standard header."""
+    # according to https://github.com/Qiskit/qiskit-terra/blob/main/qiskit/qasm/libs/qelib1.inc
+    return [
+        "u3",
+        "u2",
+        "u1",
+        "cx",
+        "id",
+        "u0",
+        "u",
+        "p",
+        "x",
+        "y",
+        "z",
+        "h",
+        "s",
+        "sdg",
+        "t",
+        "tdg",
+        "rx",
+        "ry",
+        "rz",
+        "sx",
+        "sxdg",
+        "cz",
+        "cy",
+        "swap",
+        "ch",
+        "ccx",
+        "cswap",
+        "crx",
+        "cry",
+        "crz",
+        "cu1",
+        "cp",
+        "cu3",
+        "csx",
+        "cu",
+        "rxx",
+        "rzz",
+        "rccx",
+        "rc3x",
+        "c3x",
+        "c3sqrtx",
+        "c4x",
+    ]
+
+
+def get_openqasm3_gates() -> list[str]:
+    """Returns a list of all quantum gates within the openQASM 3.0 standard header."""
+    # according to https://openqasm.com/language/standard_library.html#standard-library
+    # Snapshot from OpenQASM 3.0 specification (version 3.0)
+    # Verify against latest spec when Qiskit or OpenQASM updates
+    return [
+        "x",
+        "y",
+        "z",
+        "h",
+        "s",
+        "sdg",
+        "t",
+        "tdg",
+        "sx",
+        "p",
+        "rx",
+        "ry",
+        "rz",
+        "u",
+        "cx",
+        "cy",
+        "cz",
+        "ch",
+        "cp",
+        "crx",
+        "cry",
+        "crz",
+        "cu",
+        "swap",
+        "ccx",
+        "cswap",
+    ]
+
+
 def dict_to_featurevector(gate_dict: dict[str, int]) -> dict[str, int]:
     """Calculates and returns the feature vector of a given quantum circuit gate dictionary."""
     res_dct = dict.fromkeys(get_openqasm_gates(), 0)
@@ -88,14 +189,435 @@ def create_feature_vector(qc: QuantumCircuit) -> list[int | float]:
     return list(feature_dict.values())
 
 
+def create_dag(qc: QuantumCircuit) -> tuple[torch.Tensor, torch.Tensor, int]:
+    """Creates and returns the feature-annotated DAG of the quantum circuit.
+
+    This is particularly useful for GNN-based models. It is needed to convert the quantum circuit
+    into a graph representation. Then, each node is annotated with features such as one-hot gate encoding,
+    sin/cos of parameters, arity, number of controls, number of parameters, critical path flag, fan-in and fan-out.
+
+    Arguments:
+        qc: The quantum circuit to be converted to a DAG.
+
+    Returns:
+        node_vector: features per node = [one-hot gate, sin/cos params, arity, controls,
+        num_params, critical_flag, fan_in, fan_out]
+        edge_index: 2 for E tensor of edges (src, dst)
+        number_of_gates: number of nodes in the DAG.
+    """
+    # 0) cleanup & DAG
+    pm = PassManager(RemoveBarriers())
+    qc = pm.run(qc)
+    try:
+        qc = transpile(qc, optimization_level=0, basis_gates=get_openqasm3_gates())
+    except Exception as e:
+        msg = f"Transpilation failed: {e}"
+        raise ValueError(msg) from e
+    dag = circuit_to_dag(qc)
+
+    unique_gates = [*get_openqasm3_gates(), "measure"]
+    gate2idx = {g: i for i, g in enumerate(unique_gates)}
+    number_gates = len(unique_gates)
+
+    def _safe_float(val: object, default: float = 0.0) -> float:
+        try:
+            return float(val)  # type: ignore[arg-type]
+        except (TypeError, ValueError):
+            return default
+
+    # --- parameters sin/cos (max 3 param) ---
+    def param_vector(node: DAGOpNode, dim: int = 3) -> list[float]:
+        """Return [sin(p1), cos(p1), sin(p2), cos(p2), sin(p3), cos(p3)]."""
+        raw_params = getattr(node.op, "params", [])
+        params = [_safe_float(v) for v in raw_params[:dim]]
+        params += [0.0] * (dim - len(params))
+
+        out: list[float] = []
+        for p in params:
+            out.extend([np.sin(p), np.cos(p)])
+        return out  # len = 2*dim
+
+    nodes = list(dag.op_nodes())
+    number_nodes = len(nodes)
+
+    # prealloc
+    onehots = torch.zeros((number_nodes, number_gates), dtype=torch.float32)
+    num_params = torch.zeros((number_nodes, 1), dtype=torch.float32)
+    params = torch.zeros((number_nodes, 6), dtype=torch.float32)
+    arity = torch.zeros((number_nodes, 1), dtype=torch.float32)
+    controls = torch.zeros((number_nodes, 1), dtype=torch.float32)
+    fan_in = torch.zeros((number_nodes, 1), dtype=torch.float32)
+    fan_out = torch.zeros((number_nodes, 1), dtype=torch.float32)
+
+    for i, node in enumerate(nodes):
+        name = node.op.name
+        if name not in unique_gates:
+            msg = f"Unknown gate: {name}"
+            raise ValueError(msg)
+        onehots[i, gate2idx[name]] = 1.0
+        params[i] = torch.tensor(param_vector(node), dtype=torch.float32)
+        arity[i] = float(len(node.qargs))
+        controls[i] = float(getattr(node.op, "num_ctrl_qubits", 0))
+        num_params[i] = float(len(getattr(node.op, "params", [])))
+        preds = [p for p in dag.predecessors(node) if isinstance(p, DAGOpNode)]
+        succs = [s for s in dag.successors(node) if isinstance(s, DAGOpNode)]
+        fan_in[i] = len(preds)
+        fan_out[i] = len(succs)
+
+    # edges DAG
+    idx_map = {node: i for i, node in enumerate(nodes)}
+    edges: list[list[int]] = []
+    for src, dst, _ in dag.edges():
+        if src in idx_map and dst in idx_map:
+            edges.append([idx_map[src], idx_map[dst]])
+    if edges:
+        edge_index = torch.tensor(edges, dtype=torch.long).t().contiguous()
+    else:
+        edge_index = torch.empty((2, 0), dtype=torch.long)
+
+    # --- critical path detection ---
+    topo_nodes = list(dag.topological_op_nodes())
+    if not topo_nodes:
+        # No operation nodes: return node features with zero critical flags
+        critical_flag = torch.zeros((number_nodes, 1), dtype=torch.float32)
+        node_vector = torch.cat([onehots, params, arity, controls, num_params, critical_flag, fan_in, fan_out], dim=1)
+        return node_vector, edge_index, number_nodes
+
+    dist_in = dict.fromkeys(topo_nodes, 0)
+    for node in topo_nodes:
+        preds = [p for p in dag.predecessors(node) if isinstance(p, DAGOpNode)]
+        if preds:
+            dist_in[node] = max(dist_in.get(p, 0) + 1 for p in preds)
+
+    dist_out = dict.fromkeys(topo_nodes, 0)
+    for node in reversed(topo_nodes):
+        succs = [s for s in dag.successors(node) if isinstance(s, DAGOpNode)]
+        if succs:
+            dist_out[node] = max(dist_out.get(s, 0) + 1 for s in succs)
+
+    critical_len = max(dist_in.get(n, 0) + dist_out.get(n, 0) for n in topo_nodes)
+
+    critical_flag = torch.zeros((number_nodes, 1), dtype=torch.float32)
+    for i, node in enumerate(nodes):
+        # set critical flag to 1 if on critical path
+        if dist_in.get(node, 0) + dist_out.get(node, 0) == critical_len:
+            critical_flag[i] = 1.0
+
+    # final concat of features
+    node_vector = torch.cat([onehots, params, arity, controls, num_params, critical_flag, fan_in, fan_out], dim=1)
+
+    return node_vector, edge_index, number_nodes
+
+
+def get_gnn_input_features() -> int:
+    """Calculate GNN input feature dimension.
+
+    Components:
+    - len(get_openqasm3_gates()) + 1: one-hot gate encoding (including 'measure')
+    - 6: sin/cos for up to 3 parameters
+    - 1: arity
+    - 1: controls
+    - 1: num_params
+    - 1: critical_flag
+    - 2: fan_in, fan_out
+    """
+    return len(get_openqasm3_gates()) + 1 + 6 + 1 + 1 + 1 + 1 + 2
+
+
+def get_results_classes(preds: torch.Tensor, targets: torch.Tensor) -> tuple[torch.Tensor, torch.Tensor]:
+    """Return predicted and target class indices.
+
+    Arguments:
+        preds: model predictions
+        targets: ground truth targets (one-hot encoded or integer class labels)
+
+    Returns:
+        pred_idx: predicted class indices
+        targets_idx: target class indices
+    """
+    pred_idx = torch.argmax(preds, dim=1)
+    if targets.dim() == 1:
+        targets_idx = targets.long()
+    elif targets.size(1) == 1:
+        targets_idx = targets.view(-1).long()
+    else:
+        targets_idx = torch.argmax(targets, dim=1)
+    return pred_idx, targets_idx
+
+
+# ---------------------------------------------------
+# Evaluation
+# ---------------------------------------------------
+def evaluate_classification_model(
+    model: nn.Module,
+    loader: torch_geometric.loader.DataLoader,
+    loss_fn: nn.Module,
+    device: str | torch.device,
+    *,
+    return_arrays: bool = False,
+    verbose: bool = False,
+) -> tuple[float, dict[str, float | str], tuple[np.ndarray, np.ndarray] | None]:
+    """Evaluate a classification model with the given loss function and compute accuracy metrics.
+
+    Arguments:
+        model: classification model to be evaluated
+        loader: data loader for the evaluation dataset
+        loss_fn: loss function for evaluation
+        device: device to be used for evaluation (cuda or cpu)
+        return_arrays: whether to return prediction and target arrays
+        verbose: whether to print the metrics results.
+
+    Returns:
+        avg_loss: average loss over the loader
+        metrics:  {"custom_accuracy": ..., "classification_report": ..., "mse": ..., "rmse": ..., "mae": ..., "r2": ...}
+        arrays:   (preds, y_true) if return_arrays=True, else None.
+    """
+    if isinstance(device, str):
+        device = torch.device(device)
+    metrics: dict[str, float | str] = {}
+    model.eval()
+    total_loss, total = 0.0, 0
+    all_preds, all_targets = [], []
+
+    with torch.no_grad():
+        for batch in loader:
+            batch_device = batch.to(device)
+            preds = model(batch_device)
+            preds = torch.clamp(preds, 0.0, 1.0)
+            targets = batch_device.y.float()
+
+            if targets.dim() == 1:
+                targets = targets.unsqueeze(1)
+            if preds.shape != targets.shape:
+                msg = f"Shape mismatch: preds {preds.shape} vs targets {targets.shape}"
+                raise ValueError(msg)
+
+            bs = targets.size(0)
+            loss = loss_fn(preds, targets)
+            total_loss += loss.item() * bs
+            total += bs
+
+            all_preds.append(preds.detach().cpu())
+            all_targets.append(targets.detach().cpu())
+
+    avg_loss = total_loss / max(1, total)
+    metrics = {"loss": float(avg_loss)}
+    if not all_preds or not all_targets:
+        arrays = (np.array([]), np.array([])) if return_arrays else None
+        return avg_loss, metrics, arrays
+
+    preds = torch.cat(all_preds, dim=0)
+    targets = torch.cat(all_targets, dim=0)
+
+    # --- compute accuracy ---
+    pred_classes, target_classes = get_results_classes(preds, targets)
+    acc = accuracy_score(target_classes, pred_classes)
+    classification_report_res = classification_report(target_classes, pred_classes, zero_division=0)
+    metrics["custom_accuracy"] = float(acc)
+    metrics["classification_report"] = classification_report_res
+
+    if verbose:
+        mse = mean_squared_error(targets.numpy().reshape(-1), preds.numpy().reshape(-1))
+        mae = mean_absolute_error(targets.numpy().reshape(-1), preds.numpy().reshape(-1))
+        rmse = float(np.sqrt(mse))
+        if targets.size(0) < 2 or torch.all(targets == targets[0]):
+            r2 = float("nan")
+        else:
+            r2 = float(r2_score(targets.numpy().reshape(-1), preds.numpy().reshape(-1)))
+        metrics.update({"mse": float(mse), "rmse": float(rmse), "mae": float(mae), "r2": float(r2)})
+
+    arrays = (preds.numpy(), targets.numpy()) if return_arrays else None
+    return avg_loss, metrics, arrays
+
+
+def evaluate_regression_model(
+    model: nn.Module,
+    loader: torch_geometric.loader.DataLoader,
+    loss_fn: nn.Module,
+    device: str | torch.device,
+    *,
+    return_arrays: bool = False,
+    verbose: bool = False,
+) -> tuple[float, dict[str, float | str], tuple[np.ndarray, np.ndarray] | None]:
+    """Evaluate a regression model (logits = scalar predictions).
+
+    Arguments:
+        model: regression model to be evaluated
+        loader: data loader for the evaluation dataset
+        loss_fn: loss function for evaluation
+        device: device to be used for evaluation (cuda or cpu)
+        return_arrays: whether to return prediction and target arrays
+        verbose: whether to print the metrics results.
+
+    Returns:
+        avg_loss: average loss over the loader
+        metrics:  {"rmse": ..., "mae": ..., "r2": ...}
+        arrays:   (preds, y_true) if return_arrays=True, else None
+    """
+    if isinstance(device, str):
+        device = torch.device(device)
+    model.eval()
+    total_loss, total = 0.0, 0
+    all_preds, all_targets = [], []
+
+    with torch.no_grad():
+        for batch in loader:
+            batch_device = batch.to(device)
+            logits = model(batch_device)
+            y = batch_device.y.float().view_as(logits)
+
+            loss = loss_fn(logits, y)
+            bs = y.numel()
+            total_loss += loss.item() * bs
+            total += bs
+
+            preds_1d = logits.view(-1).detach().cpu().numpy()
+            y_1d = y.view(-1).detach().cpu().numpy()
+            all_preds.append(preds_1d)
+            all_targets.append(y_1d)
+
+    avg_loss = total_loss / max(1, total)
+    preds = np.concatenate(all_preds, axis=0) if all_preds else np.array([])
+    y_true = np.concatenate(all_targets, axis=0) if all_targets else np.array([])
+
+    metrics: dict[str, float | str] = {"loss": float(avg_loss)}
+    if preds.size > 0:
+        rmse = float(np.sqrt(mean_squared_error(y_true, preds)))
+        mae = float(mean_absolute_error(y_true, preds))
+        r2 = float("nan") if y_true.shape[0] < 2 or np.all(y_true == y_true[0]) else float(r2_score(y_true, preds))
+        metrics.update({"rmse": rmse, "mae": mae, "r2": r2})
+
+        if verbose:
+            print(f"[Eval] loss={avg_loss:.6f} | rmse={rmse:.6f} | mae={mae:.6f} | r2={metrics['r2']:.6f}")
+
+    arrays = (preds, y_true) if return_arrays else None
+    return avg_loss, metrics, arrays
+
+
+def train_model(
+    model: nn.Module,
+    train_loader: torch_geometric.loader.DataLoader,
+    optimizer: torch.optim.Optimizer,
+    loss_fn: nn.Module,
+    num_epochs: int,
+    task: str,
+    *,
+    device: str | torch.device | None = None,
+    verbose: bool = True,
+    val_loader: torch_geometric.loader.DataLoader | None = None,
+    patience: int = 10,
+    min_delta: float = 0.0,
+    restore_best: bool = True,
+) -> None:
+    """Trains a GNN model with optional early stopping based on validation loss (MSE Loss).
+
+    Arguments:
+        model: regression model to be trained
+        train_loader: training set split into mini-batch
+        optimizer: optimizer for model training
+        loss_fn: loss function for training
+        num_epochs: number of training epochs
+        task: either "classification" or "regression"
+        device: device to be used for training (gpu or cpu)
+        verbose: whether to print progress messages
+        val_loader: validation set split into mini-batch (optional)
+        patience: number of epochs with no improvement after which training will be stopped
+        min_delta: minimum change in the monitored quantity to qualify as an improvement
+        restore_best: whether to restore model weights from the epoch with the best validation loss
+    """
+    if device is None:
+        device = "cuda" if torch.cuda.is_available() else "cpu"
+    elif isinstance(device, str):
+        device = torch.device(device)
+    model.to(device)
+
+    best_state, best_metric = None, float("inf")
+    epochs_no_improve = 0
+
+    for epoch in range(1, num_epochs + 1):
+        model.train()
+        running_loss, total = 0.0, 0
+
+        for batch in train_loader:
+            batch_device = batch.to(device)
+            preds = model(batch_device)
+            targets = batch_device.y
+            if targets.dim() == 1:
+                targets = targets.unsqueeze(1)
+            loss = loss_fn(preds, targets)
+
+            optimizer.zero_grad()
+            loss.backward()
+            optimizer.step()
+
+            bs = targets.size(0)
+            running_loss += loss.item() * bs
+            total += bs
+
+        train_loss = running_loss / max(1, total)
+
+        if val_loader is not None:
+            if task == "classification":
+                # evaluate on validation set the loss function and metrics connected to classification
+                # Passed the model, val_loader, loss function, device, and
+                # verbose (leaving the user decide if also wants to print metrics during evaluation)
+                val_loss, val_metrics, _ = evaluate_classification_model(
+                    model, val_loader, loss_fn, device=str(device), verbose=verbose
+                )
+            elif task == "regression":
+                # evaluate on validation set the loss function and metrics connected to regression
+                # Passed the model, val_loader, loss function, device, and
+                # verbose (leaving the user decide if also wants to print metrics during evaluation)
+                val_loss, val_metrics, _ = evaluate_regression_model(
+                    model, val_loader, loss_fn, device=str(device), verbose=verbose
+                )
+            else:
+                # raise an error if task not classification or regression
+                msg = "Task variable not regression or classification"
+                raise ValueError(msg)
+            improved = (best_metric - val_loss) > min_delta
+            if improved:
+                best_metric = val_loss
+                best_state = {k: v.detach().cpu() for k, v in model.state_dict().items()}
+                epochs_no_improve = 0
+            else:
+                epochs_no_improve += 1
+
+            if verbose:
+                if task == "classification":
+                    print(
+                        f"Epoch {epoch:03d}/{num_epochs} | train_loss={train_loss:.6f} | "
+                        f"val_loss={val_loss:.6f} | acc={val_metrics.get('custom_accuracy', 0):.4f} | patience={epochs_no_improve}/{patience}"
+                    )
+                else:
+                    r2 = val_metrics.get("r2", 0)
+
+                    print(
+                        f"Epoch {epoch:03d}/{num_epochs} | train_loss={train_loss:.6f} | "
+                        f"val_loss={val_loss:.6f} | r2={r2:.4f} | patience={epochs_no_improve}/{patience}"
+                    )
+
+            if epochs_no_improve >= patience:
+                if verbose:
+                    print(f"Early stopping at epoch {epoch}.")
+                break
+        else:
+            if verbose:
+                print(f"Epoch {epoch:03d}/{num_epochs} | train_loss={train_loss:.6f}")
+
+    if restore_best and best_state is not None:
+        model.load_state_dict(best_state)
+        model.to(device)
+
+
 @dataclass
 class TrainingData:
-    """Dataclass for the training data."""
+    """Container for training/test data for both classical (numpy) and GNN (graph) models."""
 
-    X_train: NDArray[np.float64]
-    y_train: NDArray[np.float64]
-    X_test: NDArray[np.float64] | None = None
-    y_test: NDArray[np.float64] | None = None
+    X_train: NDArray[np.float64] | list[torch_geometric.data.Data]
+    y_train: NDArray[np.float64] | torch.Tensor
+    X_test: NDArray[np.float64] | list[torch_geometric.data.Data] | None = None
+    y_test: NDArray[np.float64] | torch.Tensor | None = None
     indices_train: list[int] | None = None
     indices_test: list[int] | None = None
     names_list: list[str] | None = None
diff --git a/src/mqt/predictor/ml/predictor.py b/src/mqt/predictor/ml/predictor.py
index 84d461919..88d0fdab0 100644
--- a/src/mqt/predictor/ml/predictor.py
+++ b/src/mqt/predictor/ml/predictor.py
@@ -16,26 +16,51 @@
 import zipfile
 from importlib import resources
 from pathlib import Path
-from typing import TYPE_CHECKING, Any
+from typing import TYPE_CHECKING, TypedDict
+
+from joblib import dump as joblib_dump
+from torch import nn
+from torch_geometric.loader import DataLoader
+from typing_extensions import Unpack
+
+from mqt.predictor.ml.gnn import GNN
+
+if sys.version_info >= (3, 11) and TYPE_CHECKING:  # pragma: no cover
+    pass
+
+import gc
+import json
 
 import matplotlib.pyplot as plt
 import numpy as np
+import optuna
+import torch
 from joblib import Parallel, delayed, load
-from joblib import dump as joblib_dump
 from mqt.bench.targets import get_device
+from optuna.samplers import TPESampler
+
+# cspell:disable-next-line
 from qiskit import QuantumCircuit
 from qiskit.qasm2 import dump
+from safetensors.torch import load_file, save_file
 from sklearn.ensemble import RandomForestClassifier, RandomForestRegressor
-from sklearn.model_selection import GridSearchCV, train_test_split
+from sklearn.model_selection import GridSearchCV, KFold, train_test_split
+from torch_geometric.data import Data
 
 from mqt.predictor.hellinger import get_hellinger_model_path
 from mqt.predictor.ml.helper import (
     TrainingData,
+    create_dag,
     create_feature_vector,
+    evaluate_classification_model,
+    evaluate_regression_model,
+    get_gnn_input_features,
     get_path_trained_model,
+    get_path_trained_model_gnn,
     get_path_training_circuits,
     get_path_training_circuits_compiled,
     get_path_training_data,
+    train_model,
 )
 from mqt.predictor.reward import (
     crit_depth,
@@ -48,10 +73,17 @@
 from mqt.predictor.utils import timeout_watcher
 
 if TYPE_CHECKING:
+    import torch_geometric
+    from numpy._typing import NDArray
     from qiskit.transpiler import Target
 
     from mqt.predictor.reward import figure_of_merit
 
+
+GNNSample = tuple[torch.Tensor, torch.Tensor | None, torch.Tensor, int, str]
+FeatureSample = tuple[list[float], str]
+TrainingSample = GNNSample | FeatureSample
+
 plt.rcParams["font.family"] = "Times New Roman"
 
 logger = logging.getLogger("mqt-predictor")
@@ -61,6 +93,15 @@
 NO_PARALLEL = sys.platform == "win32" and sys.version_info >= (3, 13)
 
 
+class TrainGNNKwargs(TypedDict, total=False):
+    """Arguments for training the GNN model."""
+
+    num_epochs: int
+    num_trials: int
+    verbose: bool
+    patience: int
+
+
 def setup_device_predictor(
     devices: list[Target],
     figure_of_merit: figure_of_merit = "expected_fidelity",
@@ -68,6 +109,9 @@ def setup_device_predictor(
     path_compiled_circuits: Path | None = None,
     path_training_data: Path | None = None,
     timeout: int = 600,
+    *,
+    gnn: bool = False,
+    **gnn_kwargs: Unpack[TrainGNNKwargs],
 ) -> bool:
     """Sets up the device predictor for the given figure of merit.
 
@@ -78,33 +122,37 @@ def setup_device_predictor(
         path_compiled_circuits: The path to the directory where the compiled circuits should be saved. Defaults to None.
         path_training_data: The path to the directory where the generated training data should be saved. Defaults to None.
         timeout: The timeout in seconds for the compilation of a single circuit. Defaults to 600.
+        gnn: Whether to use a GNN for training. Defaults to False.
+        gnn_kwargs: Additional keyword arguments for GNN training.
 
     Returns:
         True if the setup was successful, False otherwise.
     """
-    predictor = Predictor(
-        figure_of_merit=figure_of_merit,
-        devices=devices,
-    )
+    predictor = Predictor(figure_of_merit=figure_of_merit, devices=devices, gnn=gnn)
     try:
-        logger.info(f"Start the training for the figure of merit: {figure_of_merit}")
+        logger.info("Start the training for the figure of merit: %s", figure_of_merit)
         # Step 1: Generate compiled circuits for all devices
         predictor.compile_training_circuits(
             path_uncompiled_circuits=path_uncompiled_circuits,
             path_compiled_circuits=path_compiled_circuits,
             timeout=timeout,
         )
-        logger.info(f"Generated compiled circuit for {figure_of_merit}")
+        logger.info("Generated compiled circuit for %s", figure_of_merit)
         # Step 2: Generate training data from the compiled circuits
         predictor.generate_training_data(
             path_uncompiled_circuits=path_uncompiled_circuits,
             path_compiled_circuits=path_compiled_circuits,
             path_training_data=path_training_data,
         )
-        logger.info(f"Generated training data for {figure_of_merit}")
+        logger.info("Generated training data for %s", figure_of_merit)
+
         # Step 3: Train the random forest classifier
-        predictor.train_random_forest_model()
-        logger.info(f"Trained random forest classifier for {figure_of_merit}")
+        if not predictor.gnn:
+            predictor.train_random_forest_model()
+            logger.info("Trained random forest classifier for %s", figure_of_merit)
+        else:
+            predictor.train_gnn_model(**gnn_kwargs)
+            logger.info("Trained random GNN for %s", figure_of_merit)
 
     except FileNotFoundError:
         logger.exception("File not found during setup.")
@@ -128,6 +176,8 @@ def __init__(
         self,
         devices: list[Target],
         figure_of_merit: figure_of_merit = "expected_fidelity",
+        *,
+        gnn: bool = False,
         logger_level: int = logging.INFO,
     ) -> None:
         """Initializes the Predictor class.
@@ -136,12 +186,13 @@ def __init__(
             figure_of_merit: The figure of merit to be used for training.
             devices: The devices to be used for training.
             logger_level: The level of the logger. Defaults to logging.INFO.
-
+            gnn: Decide if using GNN or other models
         """
         logger.setLevel(logger_level)
 
         self.figure_of_merit = figure_of_merit
         self.devices = devices
+        self.gnn = gnn
         self.devices.sort(
             key=lambda x: x.description
         )  # sorting is necessary to determine the ground truth label later on when generating the training data
@@ -277,18 +328,49 @@ def generate_training_data(
             )
             for filename in path_uncompiled_circuits.glob("*.qasm")
         )
-
         for sample in results:
             training_sample, circuit_name, scores = sample
-            if all(score == -1 for score in scores):
+            if all(score == -1 for score in scores.values()):
                 continue
-            training_data.append(training_sample)
+
+            if self.gnn:
+                x, _y, edge_idx, n_nodes, target_label = training_sample
+                value_device = [scores.get(dev.description, -1.0) for dev in self.devices]
+                gnn_training_sample = Data(
+                    x=x,
+                    # unsqueeze to avoid concatenation issues later on
+                    y=torch.tensor(value_device, dtype=torch.float32).unsqueeze(0),
+                    edge_index=edge_idx,
+                    num_nodes=n_nodes,
+                    target_label=target_label,
+                )
+
+            training_data.append(gnn_training_sample if self.gnn else training_sample)
             names_list.append(circuit_name)
             scores_list.append(scores)
 
         with resources.as_file(path_training_data) as path:
-            data = np.asarray(training_data, dtype=object)
-            np.save(str(path / ("training_data_" + self.figure_of_merit + ".npy")), data)
+            if self.gnn:
+                dataset_dir = path / f"graph_dataset_{self.figure_of_merit}"
+                dataset_dir.mkdir(parents=True, exist_ok=True)
+
+                for idx, data in enumerate(training_data):
+                    # data is a torch_geometric.data.Data object
+                    tensors = {
+                        "x": data.x,  # node features
+                        "y": data.y,  # target values per device
+                        "edge_index": data.edge_index,
+                        "num_nodes": torch.tensor([data.num_nodes], dtype=torch.int64),
+                    }
+                    save_file(tensors, str(dataset_dir / f"{idx}.safetensors"))
+
+                    # target_label is a string; save it separately
+                    label_path = dataset_dir / f"{idx}.label"
+                    label_path.write_text(str(data.target_label), encoding="utf-8")
+            else:
+                data = np.asarray(training_data, dtype=object)
+                np.save(str(path / ("training_data_" + self.figure_of_merit + ".npy")), data)
+
             data = np.asarray(names_list, dtype=str)
             np.save(str(path / ("names_list_" + self.figure_of_merit + ".npy")), data)
             data = np.asarray(scores_list, dtype=object)
@@ -300,7 +382,7 @@ def _generate_training_sample(
         path_uncompiled_circuit: Path,
         path_compiled_circuits: Path,
         logger_level: int = logging.INFO,
-    ) -> tuple[tuple[list[Any], Any], str, list[float]]:
+    ) -> tuple[TrainingSample, str, dict[str, float]]:
         """Handles to create a training sample from a given file.
 
         Arguments:
@@ -359,15 +441,277 @@ def _generate_training_sample(
         if num_not_empty_entries == 0:
             logger.warning("no compiled circuits found for:" + str(file))
 
-        scores_list = list(scores.values())
+        scores_list = scores
         target_label = max(scores, key=lambda k: scores[k])
 
-        qc = QuantumCircuit.from_qasm_file(path_uncompiled_circuit / file)  # ty: ignore[invalid-argument-type]
-        feature_vec = create_feature_vector(qc)
-        training_sample = (feature_vec, target_label)
+        qc = QuantumCircuit.from_qasm_file(path_uncompiled_circuit / file)
+        training_sample: TrainingSample
+        if self.gnn:
+            x, edge_index, number_of_gates = create_dag(qc)
+            training_sample = (x, None, edge_index, number_of_gates, target_label)
+        else:
+            feature_vec = create_feature_vector(qc)
+            training_sample = (feature_vec, target_label)
         circuit_name = str(file).split(".")[0]
         return training_sample, circuit_name, scores_list
 
+    def objective(
+        self,
+        trial: optuna.Trial,
+        dataset: NDArray[np.float64] | list[torch_geometric.data.Data],
+        task: str,
+        in_feats: int,
+        num_outputs: int,
+        loss_fn: nn.Module,
+        k_folds: int,
+        batch_size: int = 32,
+        num_epochs: int = 10,
+        patience: int = 10,
+        device: str | None = None,
+        *,
+        verbose: bool = False,
+    ) -> float:
+        """Objective function for Optuna GNN hyperparameter optimization.
+
+        Arguments:
+            trial: The Optuna trial object.
+            dataset: Dataset used for training and validation (classical or GNN).
+            task: Task type, e.g. "classification", or "regression".
+            in_feats: Number of input node features.
+            num_outputs: Number of model outputs (classes or regression targets).
+            loss_fn: Loss function to optimize.
+            k_folds: Number of cross-validation folds.
+            batch_size: Batch size for training.
+            num_epochs: Maximum number of training epochs per fold.
+            patience: Early-stopping patience (epochs without improvement).
+            device: Device to use for training (e.g. "cpu" or "cuda"), or None.
+            verbose: Whether to print verbose output during training.
+
+        Returns:
+            mean_val: The mean validation metric considering the k-folds.
+        """
+        # Type of device used
+        if device is None:
+            device = "cuda" if torch.cuda.is_available() else "cpu"
+        device_obj = torch.device(device)
+
+        hidden_dim = trial.suggest_int("hidden_dim", 8, 64)
+        num_conv_wo_resnet = trial.suggest_int("num_conv_wo_resnet", 1, 3)
+        num_resnet_layers = trial.suggest_int("num_resnet_layers", 1, 9)
+        dropout = trial.suggest_categorical("dropout", [0.0, 0.1, 0.2, 0.3])
+        sag_pool = trial.suggest_categorical("sag_pool", [False, True])
+        bidirectional = trial.suggest_categorical("bidirectional", [False, True])  # True, False])
+        mlp_options = [
+            "none",
+            "32",
+            "64",
+            "128",
+            "256",
+            "64,32",
+            "128,32",
+            "128,64",
+            "256,32",
+            "256,64",
+            "256,128",
+            "128,64,32",
+            "256,128,64",
+        ]
+
+        mlp_str = trial.suggest_categorical("mlp", mlp_options)
+        mlp_units = [] if mlp_str == "none" else [int(x) for x in mlp_str.split(",")]
+        lr = trial.suggest_categorical("lr", [1e-2, 1e-3, 1e-4])
+        # Ensure at least 2 folds
+        max_splits = len(dataset)
+        k_folds = min(max(2, k_folds), max_splits)
+        if k_folds < 2:
+            msg = f"Not enough samples ({len(dataset)}) for k-folds (k={k_folds})."
+            raise ValueError(msg)
+        # Split into k-folds, stratified not needed because classification treated as regression
+        kf = KFold(n_splits=k_folds, shuffle=True)
+        fold_val_best_losses: list[float] = []
+        for _fold_idx, (train_idx, val_idx) in enumerate(kf.split(range(len(dataset)))):
+            train_subset = [dataset[i] for i in train_idx]
+            val_subset = [dataset[i] for i in val_idx]
+            # Transform the data into loaders
+            train_loader = DataLoader(train_subset, batch_size=batch_size, shuffle=True)
+            val_loader = DataLoader(val_subset, batch_size=batch_size, shuffle=False)
+            # Define the GNN
+            model = GNN(
+                in_feats=in_feats,
+                num_conv_wo_resnet=num_conv_wo_resnet,
+                hidden_dim=hidden_dim,
+                num_resnet_layers=num_resnet_layers,
+                mlp_units=mlp_units,
+                output_dim=num_outputs,
+                dropout_p=dropout,
+                bidirectional=bidirectional,
+                use_sag_pool=sag_pool,
+                sag_ratio=0.7,
+                conv_activation=torch.nn.functional.leaky_relu,
+                mlp_activation=torch.nn.functional.leaky_relu,
+            ).to(device_obj)
+
+            optimizer = torch.optim.Adam(model.parameters(), lr=lr)
+            # Based on the task, do a training and evaluation for regression or classification
+            train_model(
+                model,
+                train_loader,
+                optimizer,
+                loss_fn,
+                task=task,
+                num_epochs=num_epochs,
+                device=device,
+                verbose=verbose,
+                val_loader=val_loader,
+                patience=patience,
+                min_delta=0.0,
+                restore_best=True,
+            )
+            if task == "regression":
+                val_loss, _, _ = evaluate_regression_model(
+                    model, val_loader, loss_fn, device=device, return_arrays=False, verbose=verbose
+                )
+            else:
+                val_loss, _, _ = evaluate_classification_model(
+                    model, val_loader, loss_fn, device=device, return_arrays=False, verbose=verbose
+                )
+
+            fold_val_best_losses.append(float(val_loss))
+            del train_loader, val_loader, train_subset, val_subset, optimizer, model
+            if device_obj.type == "cuda":
+                torch.cuda.empty_cache()
+            gc.collect()
+        # Take the mean value
+        return float(np.mean(fold_val_best_losses))
+
+    def train_gnn_model(
+        self,
+        training_data: TrainingData | None = None,
+        num_epochs: int = 10,
+        num_trials: int = 2,
+        patience: int = 10,
+        *,
+        verbose: bool = False,
+    ) -> nn.Module:
+        """Train the GNN model(s) and return the trained model.
+
+        Arguments:
+            training_data: The training data to use for training the model.
+            num_epochs: The number of epochs to train the model.
+            num_trials: The number of trials to run for hyperparameter optimization.
+            verbose: Whether to print verbose output during training.
+            patience: The patience variable for early stopping.
+
+        Returns:
+            The trained GNN model.
+        """
+        # Figure out outputs and save path
+        if self.figure_of_merit == "hellinger_distance":
+            if len(self.devices) != 1:
+                msg = "A single device must be provided for Hellinger distance model training."
+                raise ValueError(msg)
+            num_outputs = 1
+            save_mdl_path = str(get_hellinger_model_path(self.devices[0], gnn=True))
+        else:
+            num_outputs = max(1, len(self.devices))
+            save_mdl_path = str(get_path_trained_model_gnn(self.figure_of_merit))
+
+        # Prepare data
+        if training_data is None:
+            training_data = self._get_prepared_training_data()
+        number_in_features = get_gnn_input_features()
+        loss_fn = nn.MSELoss()
+        task = "regression" if self.figure_of_merit == "hellinger_distance" else "classification"
+        sampler_obj = TPESampler(n_startup_trials=10)
+        study = optuna.create_study(study_name="Best GNN Model", direction="minimize", sampler=sampler_obj)
+        k_folds = min(len(training_data.y_train), 5)
+
+        def _obj(trial: optuna.Trial) -> float:
+            return self.objective(
+                trial=trial,
+                dataset=training_data.X_train,
+                task=task,
+                in_feats=number_in_features,
+                num_outputs=num_outputs,
+                loss_fn=loss_fn,
+                k_folds=k_folds,
+                num_epochs=num_epochs,
+                patience=patience,
+                verbose=verbose,
+            )
+
+        study.optimize(_obj, n_trials=num_trials)
+        dict_best_hyper = study.best_trial.params  # user_attrs.get("best_hparams")
+        # Build model (ensure final layer outputs raw logits/no activation)
+        json_dict = study.best_trial.params
+        mlp_str = dict_best_hyper["mlp"]
+        mlp_units = [] if mlp_str == "none" else [int(x) for x in mlp_str.split(",")]
+
+        json_dict["num_outputs"] = len(self.devices) if self.figure_of_merit != "hellinger_distance" else 1
+
+        model = GNN(
+            in_feats=get_gnn_input_features(),
+            num_conv_wo_resnet=dict_best_hyper["num_conv_wo_resnet"],
+            hidden_dim=dict_best_hyper["hidden_dim"],
+            num_resnet_layers=dict_best_hyper["num_resnet_layers"],
+            mlp_units=mlp_units,
+            output_dim=json_dict["num_outputs"],
+            dropout_p=dict_best_hyper["dropout"],
+            bidirectional=dict_best_hyper["bidirectional"],
+            use_sag_pool=dict_best_hyper["sag_pool"],
+            sag_ratio=0.7,
+            conv_activation=torch.nn.functional.leaky_relu,
+            mlp_activation=torch.nn.functional.leaky_relu,
+        ).to("cuda" if torch.cuda.is_available() else "cpu")
+
+        json_path = Path(save_mdl_path).with_suffix(".json")  # works whether save_mdl_path is str or Path
+        json_dict["class_labels"] = [dev.description for dev in self.devices]
+        with json_path.open("w", encoding="utf-8") as f:
+            json.dump(json_dict, f, indent=4)
+
+        # Device handling
+        device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
+        model.to(device)
+        # Optimizer
+        optimizer = torch.optim.Adam(model.parameters(), lr=dict_best_hyper["lr"])
+        # Train-validation split (needed for early stopping)
+        # This portion is separated from test set
+        x_train, x_val, _y_train, _y_val = train_test_split(
+            training_data.X_train, training_data.y_train, test_size=0.2, random_state=5
+        )
+        # Dataloader
+        train_loader = DataLoader(x_train, batch_size=16, shuffle=True)
+        val_loader = DataLoader(x_val, batch_size=16, shuffle=False)
+        train_model(
+            model,
+            train_loader,
+            optimizer,
+            loss_fn,
+            task=task,
+            num_epochs=num_epochs,
+            device=device,
+            verbose=verbose,
+            val_loader=val_loader,
+            patience=patience,
+            min_delta=0.0,
+            restore_best=True,
+        )
+        if verbose and training_data.X_test is not None and len(training_data.X_test) > 0:
+            test_loader = DataLoader(training_data.X_test, batch_size=16, shuffle=False)
+            if task == "regression":
+                avg_loss_test, dict_results, _ = evaluate_regression_model(
+                    model, test_loader, loss_fn=loss_fn, device=device, verbose=verbose
+                )
+            else:
+                avg_loss_test, dict_results, _ = evaluate_classification_model(
+                    model, test_loader, loss_fn=loss_fn, device=device, verbose=verbose
+                )
+            print(f"Test loss: {avg_loss_test:.4f}, {dict_results}")
+
+        # Save the model
+        torch.save(model.state_dict(), save_mdl_path)
+        return model
+
     def train_random_forest_model(
         self, training_data: TrainingData | None = None
     ) -> RandomForestRegressor | RandomForestClassifier:
@@ -425,23 +769,66 @@ def _get_prepared_training_data(self) -> TrainingData:
         """
         with resources.as_file(get_path_training_data() / "training_data_aggregated") as path:
             prefix = f"{self.figure_of_merit}.npy"
-            file_data = path / f"training_data_{prefix}"
             file_names = path / f"names_list_{prefix}"
             file_scores = path / f"scores_list_{prefix}"
 
-            if file_data.is_file() and file_names.is_file() and file_scores.is_file():
-                training_data = np.load(file_data, allow_pickle=True)
+            if not self.gnn:
+                file_data = path / f"training_data_{prefix}"
+            else:
+                # New safetensors directory for GNN data
+                dataset_dir = path / f"graph_dataset_{self.figure_of_merit}"
+
+            if (file_names.is_file() and file_scores.is_file()) and (
+                (not self.gnn and file_data.is_file()) or (self.gnn and dataset_dir.is_dir())
+            ):
+                if not self.gnn:
+                    training_data = np.load(file_data, allow_pickle=True)
+                else:
+                    # Reconstruct list[Data] from safetensors files
+                    training_data = []
+                    # assume files are named 0.safetensors, 1.safetensors, ...
+                    for sf in sorted(dataset_dir.glob("*.safetensors")):
+                        idx = sf.stem
+                        tensors = load_file(str(sf))
+
+                        data = Data(
+                            x=tensors["x"],
+                            y=tensors["y"],
+                            edge_index=tensors["edge_index"],
+                            num_nodes=int(tensors["num_nodes"][0].item()),
+                        )
+
+                        # restore string label
+                        label_path = dataset_dir / f"{idx}.label"
+                        if label_path.is_file():
+                            data.target_label = label_path.read_text(encoding="utf-8").strip()
+                        else:
+                            data.target_label = ""  # or raise error if you prefer
+
+                        training_data.append(data)
+
                 names_list = list(np.load(file_names, allow_pickle=True))
-                scores_list = [list(scores) for scores in np.load(file_scores, allow_pickle=True)]
+                raw_scores = np.load(file_scores, allow_pickle=True)
+                scores_list: list[list[float]] = []
+                for scores in raw_scores:
+                    if isinstance(scores, dict):
+                        # Legacy format: dict[device_name, score]
+                        scores_list.append(list(scores.values()))
+                    else:
+                        # New format: list/array of per-device scores
+                        scores_list.append(list(scores))
             else:
                 msg = "Training data not found."
                 raise FileNotFoundError(msg)
 
-        x_list, y_list = zip(*training_data, strict=False)
-        x = np.array(x_list, dtype=np.float64)
-        y = np.array(y_list, dtype=str)
+        if not self.gnn:
+            x_list, y_list = zip(*training_data, strict=False)
+            x = np.array(x_list, dtype=np.float64)
+            y = np.array(y_list, dtype=str)
+        else:
+            x = training_data
+            y = np.array([el.target_label for el in training_data])
         indices = np.arange(len(y), dtype=np.int64)
-
         x_train, x_test, y_train, y_test, indices_train, indices_test = train_test_split(
             x, y, indices, test_size=0.3, random_state=5
         )
@@ -459,13 +846,14 @@ def _get_prepared_training_data(self) -> TrainingData:
 
 
 def predict_device_for_figure_of_merit(
-    qc: Path | QuantumCircuit, figure_of_merit: figure_of_merit = "expected_fidelity"
+    qc: Path | QuantumCircuit, figure_of_merit: figure_of_merit = "expected_fidelity", *, gnn: bool = False
 ) -> Target:
     """Returns the probabilities for all supported quantum devices to be the most suitable one for the given quantum circuit.
 
     Arguments:
         qc: The QuantumCircuit or Path to the respective qasm file.
         figure_of_merit: The figure of merit to be used for compilation.
+        gnn: Whether to use a GNN for prediction. Defaults to False.
 
     Returns:
         The probabilities for all supported quantum devices to be the most suitable one for the given quantum circuit.
@@ -477,22 +865,59 @@ def predict_device_for_figure_of_merit(
     if isinstance(qc, Path) and qc.exists():
         qc = QuantumCircuit.from_qasm_file(qc)  # ty: ignore[invalid-argument-type]
     assert isinstance(qc, QuantumCircuit)
-
-    path = get_path_trained_model(figure_of_merit)
+    path = get_path_trained_model(figure_of_merit) if not gnn else get_path_trained_model_gnn(figure_of_merit)
     if not path.exists():
         error_msg = "The ML model is not trained yet. Please train the model before using it."
         logger.error(error_msg)
         raise FileNotFoundError(error_msg)
-    clf = load(path)
-
-    feature_vector = create_feature_vector(qc)
-
-    probabilities = clf.predict_proba([feature_vector])[0]
-    class_labels = clf.classes_
-    # sort all devices with decreasing probabilities
-    sorted_devices = np.array([
-        label for _, label in sorted(zip(probabilities, class_labels, strict=False), reverse=True)
-    ])
+    if not gnn:
+        clf = load(path)
+
+        feature_vector = create_feature_vector(qc)
+
+        probabilities = clf.predict_proba([feature_vector])[0]
+        class_labels = clf.classes_
+        # sort all devices with decreasing probabilities
+        sorted_devices = np.array([
+            label for _, label in sorted(zip(probabilities, class_labels, strict=False), reverse=True)
+        ])
+    else:
+        # Open the json file save_mdl_path[:-4] + ".json"
+        with Path.open(path.with_suffix(".json"), encoding="utf-8") as f:
+            json_dict = json.load(f)
+
+        mlp_str = json_dict["mlp"]
+        mlp_units = [] if mlp_str == "none" else [int(x) for x in mlp_str.split(",")]
+        device_str = "cuda" if torch.cuda.is_available() else "cpu"
+        gnn_model = GNN(
+            in_feats=get_gnn_input_features(),
+            num_conv_wo_resnet=json_dict["num_conv_wo_resnet"],
+            hidden_dim=json_dict["hidden_dim"],
+            num_resnet_layers=json_dict["num_resnet_layers"],
+            mlp_units=mlp_units,
+            output_dim=json_dict["num_outputs"],
+            dropout_p=json_dict["dropout"],
+            bidirectional=json_dict["bidirectional"],
+            use_sag_pool=json_dict["sag_pool"],
+            sag_ratio=0.7,
+            conv_activation=torch.nn.functional.leaky_relu,
+            mlp_activation=torch.nn.functional.leaky_relu,
+        ).to(device_str)
+        gnn_model.load_state_dict(torch.load(path, weights_only=True, map_location=device_str))
+        x, edge_index, number_of_gates = create_dag(qc)
+        feature_vector = Data(x=x, edge_index=edge_index, num_nodes=number_of_gates).to(device_str)
+        gnn_model.eval()
+        class_labels = json_dict["class_labels"]
+        with torch.no_grad():
+            outputs = gnn_model(feature_vector)
+            outputs = outputs.squeeze(0)
+        assert class_labels is not None
+        if len(class_labels) != len(outputs):
+            msg = "outputs and class_labels must be same length"
+            raise ValueError(msg)
+
+        pairs = sorted(zip(outputs.tolist(), class_labels, strict=False), reverse=True)
+        sorted_devices = np.array([label for _, label in pairs])
 
     for dev_name in sorted_devices:
         dev = get_device(dev_name)
diff --git a/src/mqt/predictor/rl/predictorenv.py b/src/mqt/predictor/rl/predictorenv.py
index b121d3191..c3bc99a39 100644
--- a/src/mqt/predictor/rl/predictorenv.py
+++ b/src/mqt/predictor/rl/predictorenv.py
@@ -735,6 +735,7 @@ def _apply_tket_action(self, action: Action, action_index: int) -> QuantumCircui
 
         qbs = tket_qc.qubits
         tket_qc.rename_units({qbs[i]: Qubit("q", i) for i in range(len(qbs))})
+        # Replace implicit wire swaps with explicit SWAP gates during conversion to Qiskit
         altered_qc = tk_to_qiskit(tket_qc, replace_implicit_swaps=True)
 
         if action_index in self.actions_routing_indices:
diff --git a/tests/compilation/test_predictor_rl.py b/tests/compilation/test_predictor_rl.py
index ff3449ba3..82dfe2467 100644
--- a/tests/compilation/test_predictor_rl.py
+++ b/tests/compilation/test_predictor_rl.py
@@ -118,6 +118,45 @@ def test_qcompile_with_false_input() -> None:
         rl_compile(qc, device=None, figure_of_merit="expected_fidelity")
 
 
+@pytest.mark.parametrize("device_name", ["ibm_falcon_127", "quantinuum_h2_56"])
+def test_qcompile_with_newly_trained_models(device_name: str) -> None:
+    """Test the qcompile function with a newly trained model.
+
+    Important: Those trained models are used in later tests and must not be deleted.
+    To test ESP as well, training must be done with a device that provides all relevant information (i.e. T1, T2 and gate times).
+    """
+    figure_of_merit = "expected_fidelity"
+    device = get_device(device_name)
+    qc = get_benchmark("ghz", BenchmarkLevel.ALG, 3)
+    predictor = Predictor(figure_of_merit=figure_of_merit, device=device)
+
+    model_name = "model_" + figure_of_merit + "_" + device.description
+    model_path = Path(get_path_trained_model() / (model_name + ".zip"))
+    if not model_path.exists():
+        with pytest.raises(
+            FileNotFoundError,
+            match=re.escape(
+                f"The RL model 'model_expected_fidelity_{device_name}' is not trained yet. Please train the model before using it."
+            ),
+        ):
+            rl_compile(qc, device=device, figure_of_merit=figure_of_merit)
+
+    predictor.train_model(
+        timesteps=100,
+        test=True,
+    )
+
+    qc_compiled, compilation_information = rl_compile(qc, device=device, figure_of_merit=figure_of_merit)
+
+    check_nat_gates = GatesInBasis(basis_gates=device.operation_names)
+    check_nat_gates(qc_compiled)
+    only_nat_gates = check_nat_gates.property_set["all_gates_in_basis"]
+
+    assert qc_compiled.layout is not None
+    assert compilation_information is not None
+    assert only_nat_gates, "Circuit should only contain native gates but was not detected as such"
+
+
 def test_warning_for_unidirectional_device() -> None:
     """Test the warning for a unidirectional device."""
     target = Target()
diff --git a/tests/device_selection/test_helper_ml.py b/tests/device_selection/test_helper_ml.py
index 87f69f009..09b60aee6 100644
--- a/tests/device_selection/test_helper_ml.py
+++ b/tests/device_selection/test_helper_ml.py
@@ -10,9 +10,12 @@
 
 from __future__ import annotations
 
+import torch
 from mqt.bench import BenchmarkLevel, get_benchmark
+from qiskit import QuantumCircuit
 
 from mqt.predictor.ml.helper import (
+    create_dag,
     create_feature_vector,
     get_openqasm_gates,
     get_path_training_circuits,
@@ -28,6 +31,40 @@ def test_create_feature_vector() -> None:
     assert feature_vector is not None
 
 
+def test_create_dag() -> None:
+    """Test the creation of a DAG."""
+    qc = get_benchmark("dj", BenchmarkLevel.INDEP, 3).decompose()
+    node_vector, edge_index, number_nodes = create_dag(qc)
+    assert isinstance(node_vector, torch.Tensor)
+    assert isinstance(edge_index, torch.Tensor)
+    assert number_nodes > 0
+    assert node_vector.shape[0] == number_nodes
+    assert edge_index.dtype == torch.long
+    assert edge_index.ndim == 2
+    assert edge_index.shape[0] == 2
+
+
+def test_empty_circuit_dag() -> None:
+    """Test the creation of a DAG from an empty quantum circuit."""
+    qc = QuantumCircuit(2)
+
+    node_vector, edge_index, number_nodes = create_dag(qc)
+
+    # No nodes
+    assert number_nodes == 0
+
+    # node_vector empty with shape
+    assert isinstance(node_vector, torch.Tensor)
+    assert node_vector.ndim == 2
+    assert node_vector.shape[0] == 0
+    assert node_vector.shape[1] > 0
+
+    # edge_index empty (2, 0) and dtype long as in the code
+    assert isinstance(edge_index, torch.Tensor)
+    assert edge_index.dtype == torch.long
+    assert tuple(edge_index.shape) == (2, 0)
+
+
 def test_get_openqasm_gates() -> None:
     """Test the retrieval of the OpenQASM gates."""
     assert get_openqasm_gates() is not None
diff --git a/tests/device_selection/test_predictor_ml.py b/tests/device_selection/test_predictor_ml.py
index db07cd1c4..84b358455 100644
--- a/tests/device_selection/test_predictor_ml.py
+++ b/tests/device_selection/test_predictor_ml.py
@@ -35,7 +35,12 @@ def path_compiled_circuits() -> Path:
     return Path("./test_compiled_circuits")
 
 
-def test_setup_device_predictor_with_prediction(path_uncompiled_circuits: Path, path_compiled_circuits: Path) -> None:
+@pytest.mark.parametrize(
+    ("gnn", "verbose"), [(False, False), (True, False), (True, True)], ids=["rf", "gnn", "gnn_verbose"]
+)
+def test_setup_device_predictor_with_prediction(
+    path_uncompiled_circuits: Path, path_compiled_circuits: Path, gnn: bool, verbose: bool
+) -> None:
     """Test the full training pipeline and prediction using a mock device."""
     if not path_uncompiled_circuits.exists():
         path_uncompiled_circuits.mkdir()
@@ -49,24 +54,73 @@ def test_setup_device_predictor_with_prediction(path_uncompiled_circuits: Path,
             dump(qc, f)
 
     device = get_device("ibm_falcon_127")
-
     success = setup_device_predictor(
         devices=[device],
         figure_of_merit="expected_fidelity",
         path_uncompiled_circuits=path_uncompiled_circuits,
         path_compiled_circuits=path_compiled_circuits,
+        gnn=gnn,
+        verbose=verbose,
     )
     assert success
 
     data_path = get_path_training_data() / "training_data_aggregated"
-    assert (data_path / "training_data_expected_fidelity.npy").exists()
+    if gnn:
+        dataset_dir = data_path / "graph_dataset_expected_fidelity"
+        assert dataset_dir.exists()
+        assert dataset_dir.is_dir()
+        assert any(f.suffix == ".safetensors" for f in dataset_dir.iterdir())
+        assert (data_path / "names_list_expected_fidelity.npy").exists()
+        assert (data_path / "scores_list_expected_fidelity.npy").exists()
+    else:
+        assert (data_path / "training_data_expected_fidelity.npy").exists()
+        assert (data_path / "names_list_expected_fidelity.npy").exists()
+        assert (data_path / "scores_list_expected_fidelity.npy").exists()
+
+    test_qc = get_benchmark("ghz", BenchmarkLevel.ALG, 3)
+    predicted = predict_device_for_figure_of_merit(test_qc, figure_of_merit="expected_fidelity", gnn=gnn)
+
+    assert predicted.description == "ibm_falcon_127"
+
+
+def test_setup_multidevice_predictor_with_prediction_gnn(
+    path_uncompiled_circuits: Path, path_compiled_circuits: Path
+) -> None:
+    """Test the full training pipeline for GNN on multiple devices."""
+    if not path_uncompiled_circuits.exists():
+        path_uncompiled_circuits.mkdir()
+    if not path_compiled_circuits.exists():
+        path_compiled_circuits.mkdir()
+
+    for i in range(2, 8):
+        qc = get_benchmark("ghz", BenchmarkLevel.ALG, i)
+        path = path_uncompiled_circuits / f"qc{i}.qasm"
+        with path.open("w", encoding="utf-8") as f:
+            dump(qc, f)
+
+    device = [get_device("ibm_falcon_127"), get_device("quantinuum_h2_56")]
+    success = setup_device_predictor(
+        devices=device,
+        figure_of_merit="expected_fidelity",
+        path_uncompiled_circuits=path_uncompiled_circuits,
+        path_compiled_circuits=path_compiled_circuits,
+        gnn=True,
+        verbose=False,
+    )
+    assert success
+
+    data_path = get_path_training_data() / "training_data_aggregated"
+    dataset_dir = data_path / "graph_dataset_expected_fidelity"
+    assert dataset_dir.exists()
+    assert dataset_dir.is_dir()
+    assert any(f.suffix == ".safetensors" for f in dataset_dir.iterdir())
     assert (data_path / "names_list_expected_fidelity.npy").exists()
     assert (data_path / "scores_list_expected_fidelity.npy").exists()
 
     test_qc = get_benchmark("ghz", BenchmarkLevel.ALG, 3)
-    predicted = predict_device_for_figure_of_merit(test_qc, figure_of_merit="expected_fidelity")
+    predicted = predict_device_for_figure_of_merit(test_qc, figure_of_merit="expected_fidelity", gnn=True)
 
-    assert predicted.description == "ibm_falcon_127"
+    assert predicted.description in ("ibm_falcon_127", "quantinuum_h2_56")
 
 
 def test_remove_files(path_uncompiled_circuits: Path, path_compiled_circuits: Path) -> None:
@@ -85,9 +139,13 @@ def test_remove_files(path_uncompiled_circuits: Path, path_compiled_circuits: Pa
 
     data_path = get_path_training_data() / "training_data_aggregated"
     if data_path.exists():
-        for file in data_path.iterdir():
-            if file.suffix == ".npy":
+        for file in list(data_path.iterdir()):
+            if file.is_file() and file.suffix in (".npy", ".pt", ".safetensors", ".label"):
                 file.unlink()
+            elif file.is_dir() and file.name.startswith("graph_dataset_"):
+                for sub in file.iterdir():
+                    sub.unlink()
+                file.rmdir()
 
 
 def test_predict_device_for_figure_of_merit_no_suitable_device() -> None:
@@ -100,8 +158,9 @@ def test_predict_device_for_figure_of_merit_no_suitable_device() -> None:
         predict_device_for_figure_of_merit(qc)
 
 
-def test_get_prepared_training_data_false_input() -> None:
+@pytest.mark.parametrize("gnn", [False, True], ids=["rf", "gnn"])
+def test_get_prepared_training_data_false_input(gnn: bool) -> None:
     """Test the retrieval of prepared training data."""
-    pred = Predictor(devices=[], figure_of_merit="expected_fidelity")
+    pred = Predictor(devices=[], figure_of_merit="expected_fidelity", gnn=gnn)
     with pytest.raises(FileNotFoundError, match=re.escape("Training data not found.")):
         pred._get_prepared_training_data()  # noqa: SLF001
diff --git a/tests/hellinger_distance/test_estimated_hellinger_distance.py b/tests/hellinger_distance/test_estimated_hellinger_distance.py
index 02e5fa670..e5c45d735 100644
--- a/tests/hellinger_distance/test_estimated_hellinger_distance.py
+++ b/tests/hellinger_distance/test_estimated_hellinger_distance.py
@@ -21,31 +21,38 @@
 from mqt.bench.targets import get_available_device_names, get_device
 from qiskit import QuantumCircuit
 from qiskit.qasm2 import dump
+from torch_geometric.data import Batch, Data
 
 from mqt.predictor.hellinger import calc_device_specific_features, hellinger_distance
 from mqt.predictor.ml import Predictor as ml_Predictor
 from mqt.predictor.ml import predict_device_for_figure_of_merit
-from mqt.predictor.ml.helper import TrainingData, get_path_training_data
+from mqt.predictor.ml.helper import TrainingData, create_dag, get_path_training_data
 from mqt.predictor.rl import Predictor as rl_Predictor
 
 if TYPE_CHECKING:
+    from collections.abc import Iterator
+
     from qiskit.transpiler import Target
 
 
-@pytest.fixture
+torch = pytest.importorskip("torch", exc_type=ModuleNotFoundError)
+pytest.importorskip("torch_geometric", exc_type=ModuleNotFoundError)
+
+
+@pytest.fixture(scope="module")
 def source_path() -> Path:
     """Return the source path."""
     return Path("./test_uncompiled_circuits")
 
 
-@pytest.fixture
+@pytest.fixture(scope="module")
 def target_path() -> Path:
     """Return the target path."""
     return Path("./test_compiled_circuits")
 
 
-@pytest.fixture
-def device() -> Path:
+@pytest.fixture(scope="module")
+def device() -> Target:
     """Return the target device."""
     return get_device("quantinuum_h2_56")
 
@@ -151,9 +158,12 @@ def test_hellinger_distance_error() -> None:
         hellinger_distance(p=invalid, q=valid)
 
 
-def test_train_random_forest_regressor_and_predict(device: Target) -> None:
-    """Test the training of the random forest regressor. The trained model is saved and used in the following tests."""
-    # Setup the training environment
+@pytest.mark.parametrize(
+    ("model_type", "verbose"), [("rf", False), ("gnn", False), ("gnn", True)], ids=["rf", "gnn", "gnn_verbose"]
+)
+def test_train_model_and_predict(device: Target, model_type: str, verbose: bool) -> None:
+    """Test the training of the RF and GNN models. The trained models are saved and used in the following tests."""
+    gnn = model_type == "gnn"
     n_circuits = 20
 
     qc = QuantumCircuit(device.num_qubits)
@@ -161,30 +171,71 @@ def test_train_random_forest_regressor_and_predict(device: Target) -> None:
         qc.cz(0, i)
 
     # 1. Feature Extraction
-    feature_vector = calc_device_specific_features(qc, device)
-    feature_vector_list = np.tile(feature_vector, (n_circuits, 1))
+    if not gnn:
+        feature_vector = calc_device_specific_features(qc, device)
+        feature_vector_list = np.tile(feature_vector, (n_circuits, 1))
+    else:
+        x, edge_index, number_of_gates = create_dag(qc)
+        training_sample = [(x, edge_index, number_of_gates)] * n_circuits
 
-    # 2. Label Generation
     rng = np.random.default_rng()
     noisy = rng.random(device.num_qubits)
     noisy /= np.sum(noisy)
     noiseless = np.zeros_like(noisy)
     noiseless[0] = 1.0
     distance_label = hellinger_distance(noisy, noiseless)
-    labels_list = np.full(n_circuits, distance_label)
-    training_data = TrainingData(X_train=feature_vector_list, y_train=labels_list)
-
-    # 3. Model Training
-    pred = ml_Predictor(figure_of_merit="hellinger_distance", devices=[device])
-    trained_model = pred.train_random_forest_model(training_data)
-
-    assert np.isclose(trained_model.predict([feature_vector]), distance_label)
 
+    if not gnn:
+        labels_list = np.full(n_circuits, distance_label)
+        training_data = TrainingData(X_train=feature_vector_list, y_train=labels_list)
+        labels_list = [distance_label] * n_circuits
+    else:
+        training_data_list = []
+        for i in range(n_circuits):
+            x, edge_idx, n_nodes = training_sample[i]
+            gnn_training_sample = Data(
+                x=x,
+                y=torch.tensor(labels_list[i], dtype=torch.float32),
+                edge_index=edge_idx,
+                num_nodes=n_nodes,
+            )
+            training_data_list.append(gnn_training_sample)
+        training_data = TrainingData(X_train=training_data_list, y_train=labels)
 
-def test_train_and_qcompile_with_hellinger_model(source_path: Path, target_path: Path, device: Target) -> None:
-    """Test the entire predictor toolchain with the Hellinger distance model that was trained in the previous test."""
+    # 3. Model Training
+    pred = ml_Predictor(figure_of_merit="hellinger_distance", devices=[device], gnn=gnn)
+    if gnn:
+        trained_model = pred.train_gnn_model(training_data, num_epochs=200, patience=30, verbose=verbose)
+    else:
+        trained_model = pred.train_random_forest_model(training_data)
+
+    if not gnn:
+        assert np.isclose(trained_model.predict([feature_vector]), distance_label)
+    else:
+        trained_model.eval()
+        model_device = next(trained_model.parameters()).device
+        with torch.no_grad():
+            batch = Batch.from_data_list(training_data.X_train).to(model_device)
+            out = trained_model(batch)
+            out = out.squeeze(-1)
+            predicted_values = out.cpu().numpy()
+            labels = np.asarray(labels_list, dtype=np.float32)
+        # it is set a tolerance value of 5e-1 just because of the small number of training samples
+        # for this reason we are not interested in a very accurate prediction here and a tolerance of 0.5
+        # guarantees that the test passes even if the prediction is not very accurate
+        # (sometimes happens that the difference is higher than 0.3)
+        assert np.allclose(predicted_values, labels, atol=5e-1)
+
+
+@pytest.mark.parametrize(
+    ("model_type", "verbose"), [("rf", False), ("gnn", False), ("gnn", True)], ids=["rf", "gnn", "gnn_verbose"]
+)
+def test_train_and_qcompile_with_hellinger_model(
+    source_path: Path, target_path: Path, device: Target, model_type: str, verbose: bool
+) -> None:
+    """Test the entire predictor toolchain for estimating the Hellinger distance with both RF and GNN."""
     figure_of_merit = "estimated_hellinger_distance"
-
+    gnn = model_type == "gnn"
     with warnings.catch_warnings():
         warnings.filterwarnings(
             "ignore",
@@ -202,7 +253,7 @@ def test_train_and_qcompile_with_hellinger_model(source_path: Path, target_path:
         )
 
         # 2. Setup and train the machine learning model for device selection
-        ml_predictor = ml_Predictor(devices=[device], figure_of_merit=figure_of_merit)
+        ml_predictor = ml_Predictor(devices=[device], figure_of_merit=figure_of_merit, gnn=gnn)
 
         # Prepare uncompiled circuits
         if not source_path.exists():
@@ -222,22 +273,35 @@ def test_train_and_qcompile_with_hellinger_model(source_path: Path, target_path:
         )
 
         # Generate training data from the compiled circuits
-        ml_predictor.generate_training_data(path_uncompiled_circuits=source_path, path_compiled_circuits=target_path)
-
-        for file in [
-            "training_data_estimated_hellinger_distance.npy",
-            "names_list_estimated_hellinger_distance.npy",
-            "scores_list_estimated_hellinger_distance.npy",
-        ]:
-            path = get_path_training_data() / "training_data_aggregated" / file
-            assert path.exists()
+        ml_predictor.generate_training_data(
+            path_uncompiled_circuits=source_path, path_compiled_circuits=target_path, num_workers=1
+        )
+        if gnn:
+            dataset_dir = (
+                get_path_training_data() / "training_data_aggregated" / "graph_dataset_estimated_hellinger_distance"
+            )
+            assert dataset_dir.exists()
+            assert dataset_dir.is_dir()
+            # check for controlling that the name starts with a number and ends with .safetensors asdefined in the predictor
+            assert any(f.is_file() and f.suffix == ".safetensors" and f.stem.isdigit() for f in dataset_dir.iterdir())
+        else:
+            for file in [
+                "training_data_estimated_hellinger_distance.npy",
+                "names_list_estimated_hellinger_distance.npy",
+                "scores_list_estimated_hellinger_distance.npy",
+            ]:
+                path = get_path_training_data() / "training_data_aggregated" / file
+                assert path.exists()
 
         # Train the ML model
-        ml_predictor.train_random_forest_model()
+        if gnn:
+            ml_predictor.train_gnn_model(verbose=verbose)
+        else:
+            ml_predictor.train_random_forest_model()
         qc = get_benchmark("ghz", BenchmarkLevel.ALG, 3)
 
         # Test the prediction
-        predicted_dev = predict_device_for_figure_of_merit(qc, figure_of_merit)
+        predicted_dev = predict_device_for_figure_of_merit(qc, figure_of_merit, gnn=gnn)
         assert predicted_dev.description in get_available_device_names()
 
 
@@ -254,3 +318,53 @@ def test_predict_device_for_estimated_hellinger_distance_no_device_provided() ->
         ValueError, match=re.escape("A single device must be provided for Hellinger distance model training.")
     ):
         pred.train_random_forest_model(training_data)
+
+
+@pytest.fixture(scope="module", autouse=True)
+def cleanup_artifacts(source_path: Path, target_path: Path) -> Iterator[None]:
+    """Remove files and directories created during testing in this module."""
+    # NOTE: This cleanup is intentionally conservative: we only delete *.qasm files that
+    # tests generate and then try to remove the directory.
+    # We do NOT use shutil.rmtree() to avoid deleting unexpected/non-test files.
+    # This means Path.rmdir() can fail if extra files/dirs exist (e.g., partial runs or
+    # platform artifacts). If this becomes flaky, switch to shutil.rmtree().
+
+    # Let the tests run
+    yield
+
+    # Cleanup compiled/uncompiled circuit files and directories
+    if source_path.exists():
+        for file in source_path.iterdir():
+            if file.suffix == ".qasm":
+                file.unlink()
+        source_path.rmdir()
+
+    if target_path.exists():
+        for file in target_path.iterdir():
+            if file.suffix == ".qasm":
+                file.unlink()
+        target_path.rmdir()
+
+    # Cleanup training data artifacts
+    data_path = get_path_training_data() / "training_data_aggregated"
+    if data_path.exists():
+        for file in list(data_path.iterdir()):
+            if file.is_file() and file.suffix in (".npy", ".pt", ".safetensors", ".label"):
+                file.unlink()
+            elif file.is_dir() and file.name.startswith("graph_dataset_"):
+                for sub in file.iterdir():
+                    if sub.is_file():
+                        sub.unlink()
+                    elif sub.is_dir():
+                        # If nested dirs appear, consider switching to shutil.rmtree as noted above
+                        for nested in sub.iterdir():
+                            nested.unlink()
+                        sub.rmdir()
+                file.rmdir()
+
+    # Cleanup trained model artifacts
+    model_path = get_path_training_data() / "trained_model"
+    if model_path.exists():
+        for file in model_path.iterdir():
+            if file.suffix in (".joblib", ".pth", ".json"):
+                file.unlink()
diff --git a/uv.lock b/uv.lock
index cde1864e9..8b4bfd956 100644
--- a/uv.lock
+++ b/uv.lock
@@ -204,6 +204,21 @@ wheels = [
     { url = "https://files.pythonhosted.org/packages/7e/b3/6b4067be973ae96ba0d615946e314c5ae35f9f993eca561b356540bb0c2b/alabaster-1.0.0-py3-none-any.whl", hash = "sha256:fc6786402dc3fcb2de3cabd5fe455a2db534b371124f1f21de8731783dec828b", size = 13929, upload-time = "2024-07-26T18:15:02.05Z" },
 ]
 
+[[package]]
+name = "alembic"
+version = "1.18.1"
+source = { registry = "https://pypi.org/simple" }
+dependencies = [
+    { name = "mako" },
+    { name = "sqlalchemy" },
+    { name = "tomli", marker = "python_full_version < '3.11'" },
+    { name = "typing-extensions" },
+]
+sdist = { url = "https://files.pythonhosted.org/packages/49/cc/aca263693b2ece99fa99a09b6d092acb89973eb2bb575faef1777e04f8b4/alembic-1.18.1.tar.gz", hash = "sha256:83ac6b81359596816fb3b893099841a0862f2117b2963258e965d70dc62fb866", size = 2044319, upload-time = "2026-01-14T18:53:14.907Z" }
+wheels = [
+    { url = "https://files.pythonhosted.org/packages/83/36/cd9cb6101e81e39076b2fbe303bfa3c85ca34e55142b0324fcbf22c5c6e2/alembic-1.18.1-py3-none-any.whl", hash = "sha256:f1c3b0920b87134e851c25f1f7f236d8a332c34b75416802d06971df5d1b7810", size = 260973, upload-time = "2026-01-14T18:53:17.533Z" },
+]
+
 [[package]]
 name = "annotated-types"
 version = "0.7.0"
@@ -318,8 +333,9 @@ dependencies = [
     { name = "bqskitrs" },
     { name = "dill" },
     { name = "lark" },
-    { name = "numpy", version = "2.2.6", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.11'" },
-    { name = "numpy", version = "2.4.3", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.11'" },
+    { name = "numpy", version = "1.26.4", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.13' and 'x86_64' in platform_machine and sys_platform == 'darwin'" },
+    { name = "numpy", version = "2.2.6", source = { registry = "https://pypi.org/simple" }, marker = "(python_full_version < '3.11' and 'x86_64' not in platform_machine) or (python_full_version < '3.11' and sys_platform != 'darwin')" },
+    { name = "numpy", version = "2.3.5", source = { registry = "https://pypi.org/simple" }, marker = "(python_full_version >= '3.11' and python_full_version < '3.13' and 'x86_64' not in platform_machine) or (python_full_version >= '3.11' and sys_platform != 'darwin') or (python_full_version >= '3.13' and sys_platform == 'darwin')" },
     { name = "scipy", version = "1.15.3", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.11'" },
     { name = "scipy", version = "1.17.1", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.11'" },
     { name = "typing-extensions" },
@@ -963,31 +979,31 @@ wheels = [
 
 [[package]]
 name = "debugpy"
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