diff --git a/pyproject.toml b/pyproject.toml index b4def36c4..23bce567c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -35,7 +35,7 @@ dependencies = [ "pytket>=2.4.0; python_version >= '3.14'", "pytket_qiskit>=0.61.0", "pytket-qiskit>=0.78.0; python_version >= '3.14'", - "sb3_contrib>=2.0.0", + "sb3_contrib>=2.3.0", "tqdm>=4.66.0", "rich>=12.6.0", "scikit-learn>=1.5.1", @@ -98,6 +98,12 @@ Issues = "https://github.com/munich-quantum-toolkit/predictor/issues" Discussions = "https://github.com/munich-quantum-toolkit/predictor/discussions" Research = "https://www.cda.cit.tum.de/research/quantum/" +[project.optional-dependencies] +gnn = [ + "torch-geometric>=2.7.0; python_version < '3.14'", + "torch-geometric>=2.8.0; python_version >= '3.14'", +] + [tool.hatch.build.targets.wheel] packages = ["src/mqt"] @@ -250,6 +256,7 @@ wille = "wille" anc = "anc" aer = "aer" fom = "fom" +gae = "gae" [tool.repo-review.ignore] diff --git a/src/mqt/predictor/rl/gnn.py b/src/mqt/predictor/rl/gnn.py new file mode 100644 index 000000000..82682a0e8 --- /dev/null +++ b/src/mqt/predictor/rl/gnn.py @@ -0,0 +1,769 @@ +# 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 support for the reinforcement learning predictor.""" + +from __future__ import annotations + +from dataclasses import dataclass +from importlib import import_module +from math import cos, pi +from typing import TYPE_CHECKING, Any, NamedTuple, Self, cast + +import gymnasium as gym +import numpy as np +import torch +import torch.nn.functional as functional +from gymnasium import spaces +from qiskit.converters import circuit_to_dag +from qiskit.dagcircuit import DAGOpNode +from qiskit.transpiler import PassManager +from qiskit.transpiler.passes import RemoveBarriers +from sb3_contrib import MaskablePPO +from sb3_contrib.common.maskable.buffers import MaskableDictRolloutBuffer +from sb3_contrib.common.maskable.policies import MaskableMultiInputActorCriticPolicy +from sb3_contrib.common.maskable.utils import get_action_masks, is_masking_supported +from stable_baselines3.common.torch_layers import BaseFeaturesExtractor +from torch import nn + +try: + _torch_geometric_data = import_module("torch_geometric.data") + _torch_geometric_nn = import_module("torch_geometric.nn") +except ModuleNotFoundError as error: + msg = "GNN support requires the optional dependencies. Install MQT Predictor with the 'gnn' extra." + raise ImportError(msg) from error + +AttentionalAggregation = _torch_geometric_nn.AttentionalAggregation +_PyGBatch: Any = _torch_geometric_data.Batch +_PyGData: Any = _torch_geometric_data.Data +GraphNorm = _torch_geometric_nn.GraphNorm +SAGEConv = _torch_geometric_nn.SAGEConv + +if TYPE_CHECKING: + from collections.abc import Generator, Sequence + from pathlib import Path + from typing import Protocol + + from numpy.typing import NDArray + from qiskit import QuantumCircuit + from sb3_contrib.common.maskable.distributions import MaskableDistribution + from stable_baselines3.common.buffers import RolloutBuffer + from stable_baselines3.common.callbacks import BaseCallback + from stable_baselines3.common.type_aliases import Schedule + from stable_baselines3.common.vec_env import VecEnv, VecNormalize + from torch.optim import Optimizer + + from mqt.predictor.rl.predictorenv import PredictorEnv + + class GraphData(Protocol): + """Typed subset of the optional PyG Data API used here.""" + + num_nodes: int + + def __getitem__(self, key: str) -> torch.Tensor: + """Return a graph tensor by key.""" + ... + + def to(self, device: torch.device | str) -> Self: + """Move the graph tensors to a device.""" + ... + + class GraphBatch(GraphData, Protocol): + """Typed subset of the optional PyG Batch API used here.""" + + batch: torch.Tensor + num_graphs: int + + +NODE_OPERATION_NAMES = ( + "id", + "x", + "y", + "z", + "h", + "s", + "sdg", + "t", + "tdg", + "sx", + "rx", + "ry", + "rz", + "u", + "u1", + "u2", + "u3", + "cx", + "cy", + "cz", + "ch", + "crx", + "cry", + "crz", + "cp", + "cu", + "cu1", + "cu2", + "cu3", + "swap", + "iswap", + "ecr", + "rzz", + "rxx", + "ryy", + "zz", + "ccx", + "reset", + "measure", + "other", +) +GLOBAL_FEATURE_NAMES = ( + "num_qubits", + "depth", + "program_communication", + "critical_depth", + "entanglement_ratio", + "parallelism", + "liveness", + "measure", + "cx", + "id", + "p", + "x", + "y", + "z", + "h", + "s", + "sdg", + "t", + "tdg", + "rx", + "ry", + "rz", + "sx", + "sxdg", + "cz", + "cy", + "swap", + "ch", + "crx", + "cry", + "crz", + "cp", + "cu3", + "csx", + "rxx", + "rzz", +) +NODE_FEATURE_DIM = 52 +GLOBAL_FEATURE_DIM = 36 +NODE_SCALAR_DIM = NODE_FEATURE_DIM - len(NODE_OPERATION_NAMES) + +_GATE_INDICES = "gate_indices" +_NODE_SCALARS = "node_scalars" +_EDGE_INDEX = "edge_index" +_GLOBAL_FEATURES = "global_features" +_TERMINAL_GRAPH_OBSERVATION = "_mqt_gnn_terminal_observation" + + +@dataclass(frozen=True, slots=True) +class GNNConfig: + """Configuration for the opt-in GNN policy.""" + + hidden_dim: int = 128 + num_conv_wo_resnet: int = 3 + num_resnet_layers: int = 5 + dropout_p: float = 0.2 + bidirectional: bool = True + learning_rate: float = 3e-4 + gnn_learning_rate: float = 1e-4 + minimum_learning_rate_factor: float = 0.1 + n_steps: int = 2048 + batch_size: int = 64 + n_epochs: int = 10 + gamma: float = 0.98 + gae_lambda: float = 0.95 + clip_range: float = 0.2 + clip_range_vf: float = 0.2 + ent_coef: float = 0.01 + vf_coef: float = 0.5 + max_grad_norm: float = 0.5 + target_kl: float = 0.01 + + def __post_init__(self) -> None: + """Validate the configuration.""" + if self.hidden_dim < 1 or self.num_conv_wo_resnet < 1 or self.num_resnet_layers < 0: + msg = "hidden_dim and num_conv_wo_resnet must be positive, and num_resnet_layers must be non-negative" + raise ValueError(msg) + if not 0 <= self.dropout_p < 1: + msg = "dropout_p must be in the interval [0, 1)" + raise ValueError(msg) + if self.learning_rate <= 0 or self.gnn_learning_rate <= 0: + msg = "learning rates must be positive" + raise ValueError(msg) + if not 0 < self.minimum_learning_rate_factor <= 1: + msg = "minimum_learning_rate_factor must be in the interval (0, 1]" + raise ValueError(msg) + + @classmethod + def paper(cls) -> Self: + """Return the tuned configuration used for the paper model.""" + return cls( + hidden_dim=119, + num_conv_wo_resnet=1, + num_resnet_layers=5, + dropout_p=0.1, + bidirectional=True, + learning_rate=1e-3, + gnn_learning_rate=1e-3, + ) + + +def _safe_float(value: object) -> float: + try: + return float(cast("Any", value)) + except (TypeError, ValueError): + return 0.0 + + +def _create_sparse_dag( + qc: QuantumCircuit, +) -> tuple[NDArray[np.int32], NDArray[np.float32], NDArray[np.int32]]: + dag = circuit_to_dag(PassManager(RemoveBarriers()).run(qc)) + nodes = list(dag.op_nodes()) + node_indices = {node: index for index, node in enumerate(nodes)} + operation_indices = {name: index for index, name in enumerate(NODE_OPERATION_NAMES)} + + gate_indices = np.zeros(len(nodes), dtype=np.int32) + node_scalars = np.zeros((len(nodes), NODE_SCALAR_DIM), dtype=np.float32) + + for index, node in enumerate(nodes): + gate_indices[index] = operation_indices.get(node.op.name, operation_indices["other"]) + raw_parameters = list(getattr(node.op, "params", ())) + parameters = [_safe_float(value) for value in raw_parameters[:3]] + parameters.extend([0.0] * (3 - len(parameters))) + node_scalars[index, :6] = [ + value for parameter in parameters for value in (np.sin(parameter), np.cos(parameter)) + ] + node_scalars[index, 6] = len(node.qargs) + node_scalars[index, 7] = getattr(node.op, "num_ctrl_qubits", 0) + node_scalars[index, 8] = len(raw_parameters) + node_scalars[index, 10] = sum(isinstance(predecessor, DAGOpNode) for predecessor in dag.predecessors(node)) + node_scalars[index, 11] = sum(isinstance(successor, DAGOpNode) for successor in dag.successors(node)) + + edges = [ + (node_indices[source], node_indices[target]) + for source, target, _ in dag.edges() + if source in node_indices and target in node_indices + ] + edge_index = np.asarray(edges, dtype=np.int32).T if edges else np.empty((2, 0), dtype=np.int32) + + topological_nodes = list(dag.topological_op_nodes()) + distance_from_start: dict[DAGOpNode, int] = dict.fromkeys(topological_nodes, 0) + for node in topological_nodes: + predecessors = [predecessor for predecessor in dag.predecessors(node) if isinstance(predecessor, DAGOpNode)] + if predecessors: + distance_from_start[node] = max(distance_from_start[predecessor] + 1 for predecessor in predecessors) + + distance_to_end: dict[DAGOpNode, int] = dict.fromkeys(topological_nodes, 0) + for node in reversed(topological_nodes): + successors = [successor for successor in dag.successors(node) if isinstance(successor, DAGOpNode)] + if successors: + distance_to_end[node] = max(distance_to_end[successor] + 1 for successor in successors) + + if topological_nodes: + longest_path = max(distance_from_start[node] + distance_to_end[node] for node in topological_nodes) + for index, node in enumerate(nodes): + node_scalars[index, 9] = distance_from_start[node] + distance_to_end[node] == longest_path + + return gate_indices, node_scalars, edge_index + + +def _observation_scalar(observation: dict[str, Any], name: str) -> float: + value = np.asarray(observation[name], dtype=np.float32).reshape(-1) + if value.size != 1: + msg = f"Expected one scalar for RL feature '{name}', got shape {value.shape}." + raise ValueError(msg) + return float(value[0]) + + +def create_graph_observation( + qc: QuantumCircuit, + flat_observation: dict[str, Any], +) -> GraphData: + """Create an exact, variable-size graph alongside the regular RL observation.""" + gate_indices, node_scalars, edge_index = _create_sparse_dag(qc) + global_features = np.asarray( + [_observation_scalar(flat_observation, name) for name in GLOBAL_FEATURE_NAMES], dtype=np.float32 + ) + global_features[0] = qc.num_qubits + global_features[1] = qc.depth() + + return cast( + "GraphData", + _PyGData( + gate_indices=torch.as_tensor(gate_indices, dtype=torch.long), + node_scalars=torch.as_tensor(node_scalars, dtype=torch.float32), + edge_index=torch.as_tensor(edge_index, dtype=torch.long), + global_features=torch.as_tensor(global_features, dtype=torch.float32).reshape(1, -1), + num_nodes=gate_indices.shape[0], + ), + ) + + +class GNNObservationWrapper(gym.Wrapper): + """Maintain a variable-size graph sidecar while preserving the regular RL interface.""" + + def _update_graph_observation(self, observation: dict[str, Any]) -> None: + predictor_env = cast("PredictorEnv", self.unwrapped) + self.graph_observation = create_graph_observation(predictor_env.state, observation) + + def reset( + self, + qc: Path | str | QuantumCircuit | None = None, + seed: int | None = None, + options: dict[str, Any] | None = None, + ) -> tuple[dict[str, NDArray[np.generic]], dict[str, Any]]: + """Reset the predictor and refresh the graph sidecar.""" + predictor_env = cast("PredictorEnv", self.unwrapped) + observation, info = predictor_env.reset(qc, seed=seed, options=options) + self._update_graph_observation(observation) + return observation, info + + def step(self, action: int) -> tuple[dict[str, NDArray[np.generic]], float, bool, bool, dict[str, Any]]: + """Step the predictor and refresh the graph sidecar.""" + observation, reward, terminated, truncated, info = self.env.step(action) + self._update_graph_observation(observation) + if truncated and not terminated: + info[_TERMINAL_GRAPH_OBSERVATION] = self.graph_observation + return observation, float(reward), terminated, truncated, info + + def action_masks(self) -> list[bool]: + """Forward the action mask required by MaskablePPO.""" + predictor_env = cast("PredictorEnv", self.unwrapped) + return predictor_env.action_masks() + + +class GraphSAGEEncoder(nn.Module): + """Encode variable-size circuit graphs with the prototype GraphSAGE topology.""" + + def __init__( + self, + hidden_dim: int, + num_conv_wo_resnet: int, + num_resnet_layers: int, + dropout_p: float, + *, + bidirectional: bool, + ) -> None: + """Initialize the GraphSAGE encoder.""" + super().__init__() + layer_count = num_conv_wo_resnet + num_resnet_layers + self.convs = nn.ModuleList([ + SAGEConv(NODE_FEATURE_DIM if index == 0 else hidden_dim, hidden_dim) for index in range(layer_count) + ]) + self.norms = nn.ModuleList(GraphNorm(hidden_dim) for _ in range(layer_count)) + self.activation = nn.LeakyReLU() + self.dropout = nn.Dropout(dropout_p) + self.residual_start = num_conv_wo_resnet + self.bidirectional = bidirectional + self.hidden_dim = hidden_dim + self.pool = AttentionalAggregation( + gate_nn=nn.Sequential( + nn.Linear(hidden_dim, hidden_dim // 2), + nn.Tanh(), + nn.Linear(hidden_dim // 2, 1), + ) + ) + + def forward( + self, + node_features: torch.Tensor, + edge_index: torch.Tensor, + batch: torch.Tensor, + num_graphs: int, + ) -> torch.Tensor: + """Return one embedding per circuit graph.""" + if node_features.shape[0] == 0: + return node_features.new_zeros((num_graphs, self.hidden_dim)) + + features = node_features + for index, (conv, norm) in enumerate(zip(self.convs, self.norms, strict=True)): + updated = conv(features, edge_index) + if self.bidirectional: + updated = 0.5 * (updated + conv(features, edge_index.flip(0))) + updated = self.dropout(self.activation(norm(updated, batch=batch))) + features = updated if index < self.residual_start else features + updated + return self.pool(features, index=batch, dim_size=num_graphs) + + +class GNNFeaturesExtractor(BaseFeaturesExtractor): + """Stable-Baselines3 feature extractor implementing the prototype GNN and shared trunk.""" + + def __init__( + self, + observation_space: spaces.Dict, + hidden_dim: int = 128, + num_conv_wo_resnet: int = 3, + num_resnet_layers: int = 5, + dropout_p: float = 0.2, + *, + bidirectional: bool = True, + ) -> None: + """Initialize the GNN feature extractor.""" + super().__init__(observation_space, features_dim=hidden_dim) + self.encoder = GraphSAGEEncoder( + hidden_dim, + num_conv_wo_resnet, + num_resnet_layers, + dropout_p, + bidirectional=bidirectional, + ) + self.trunk = nn.Sequential( + nn.Linear(hidden_dim + GLOBAL_FEATURE_DIM, hidden_dim), + nn.LayerNorm(hidden_dim), + nn.GELU(), + nn.Dropout(dropout_p), + nn.Linear(hidden_dim, hidden_dim), + nn.LayerNorm(hidden_dim), + nn.GELU(), + nn.Dropout(dropout_p), + ) + + def forward(self, observations: GraphBatch) -> torch.Tensor: + """Extract a shared latent feature vector for the actor and critic.""" + gate_indices = observations[_GATE_INDICES] + node_scalars = observations[_NODE_SCALARS] + edge_index = observations[_EDGE_INDEX] + batch = observations.batch + global_features = observations[_GLOBAL_FEATURES].reshape(-1, GLOBAL_FEATURE_DIM) + one_hot = functional.one_hot(gate_indices, num_classes=len(NODE_OPERATION_NAMES)).to(node_scalars.dtype) + node_features = torch.cat((one_hot, node_scalars), dim=1) + graph_embedding = self.encoder(node_features, edge_index, batch, observations.num_graphs) + return self.trunk(torch.cat((graph_embedding, global_features), dim=1)) + + +class GNNMaskableDictRolloutBufferSamples(NamedTuple): + """A MaskablePPO minibatch with a variable-size graph batch.""" + + observations: GraphBatch + actions: torch.Tensor + old_values: torch.Tensor + old_log_prob: torch.Tensor + advantages: torch.Tensor + returns: torch.Tensor + action_masks: torch.Tensor + + +class GNNMaskableDictRolloutBuffer(MaskableDictRolloutBuffer): + """Store graph sidecars while retaining MaskablePPO's numeric rollout data and GAE.""" + + graph_observations: NDArray[np.object_] + + def reset(self) -> None: + """Reset both the standard rollout data and graph sidecars.""" + self.graph_observations = np.empty((self.buffer_size, self.n_envs), dtype=object) + super().reset() + + def add( # ty: ignore[invalid-method-override] + self, + obs: dict[str, NDArray[np.generic]], + action: NDArray[np.generic], + reward: NDArray[np.generic], + episode_start: NDArray[np.generic], + value: torch.Tensor, + log_prob: torch.Tensor, + *, + action_masks: NDArray[np.generic] | None = None, + graph_observations: Sequence[GraphData] | None = None, + ) -> None: + """Add one vectorized transition and its graph sidecars.""" + if graph_observations is None: + msg = "GNN rollouts require graph observations." + raise ValueError(msg) + if len(graph_observations) != self.n_envs: + msg = f"Expected {self.n_envs} graph observations, got {len(graph_observations)}." + raise ValueError(msg) + self.graph_observations[self.pos] = graph_observations + super().add(obs, action, reward, episode_start, value, log_prob, action_masks=action_masks) + + def get( # ty: ignore[invalid-method-override] + self, batch_size: int | None = None + ) -> Generator[GNNMaskableDictRolloutBufferSamples, None, None]: + """Yield shuffled minibatches with PyG's exact ragged batching.""" + assert self.full + indices = np.random.permutation(self.buffer_size * self.n_envs) # ruff: ignore[numpy-legacy-random] + if not self.generator_ready: + self.graph_observations = self.swap_and_flatten(self.graph_observations).reshape(-1) + for tensor_name in ("actions", "values", "log_probs", "advantages", "returns", "action_masks"): + self.__dict__[tensor_name] = self.swap_and_flatten(self.__dict__[tensor_name]) + self.generator_ready = True + + if batch_size is None: + batch_size = self.buffer_size * self.n_envs + + start_index = 0 + while start_index < self.buffer_size * self.n_envs: + yield self._get_samples(indices[start_index : start_index + batch_size]) + start_index += batch_size + + def _get_samples( # ty: ignore[invalid-method-override] + self, + batch_inds: NDArray[np.int64], + _env: VecNormalize | None = None, + ) -> GNNMaskableDictRolloutBufferSamples: + graphs = [cast("GraphData", self.graph_observations[index]) for index in batch_inds] + observations = cast("GraphBatch", _PyGBatch.from_data_list(graphs).to(self.device)) + return GNNMaskableDictRolloutBufferSamples( + observations=observations, + actions=self.to_torch(self.actions[batch_inds]), + old_values=self.to_torch(self.values[batch_inds].flatten()), + old_log_prob=self.to_torch(self.log_probs[batch_inds].flatten()), + advantages=self.to_torch(self.advantages[batch_inds].flatten()), + returns=self.to_torch(self.returns[batch_inds].flatten()), + action_masks=self.to_torch(self.action_masks[batch_inds].reshape(-1, self.mask_dims)), + ) + + +class GNNMaskableMultiInputActorCriticPolicy(MaskableMultiInputActorCriticPolicy): + """Maskable multi-input policy with a separate learning rate for the GNN encoder.""" + + def __init__( + self, + observation_space: spaces.Dict, + action_space: spaces.Space[Any], + lr_schedule: Schedule, + *, + gnn_learning_rate: float, + **kwargs: Any, # ruff: ignore[any-type] + ) -> None: + """Initialize the maskable GNN policy.""" + self.gnn_learning_rate = gnn_learning_rate + super().__init__(observation_space, action_space, lr_schedule, **kwargs) + + def obs_to_tensor( # ty: ignore[invalid-method-override] + self, + observation: GraphData | GraphBatch | Sequence[GraphData], + ) -> tuple[GraphBatch, bool]: + """Move one graph or an exact ragged graph batch to the policy device.""" + if isinstance(observation, _PyGBatch): + batch = observation + vectorized = True + elif isinstance(observation, _PyGData): + batch = _PyGBatch.from_data_list([observation]) + vectorized = False + else: + batch = _PyGBatch.from_data_list(list(observation)) + vectorized = True + return cast("GraphBatch", batch.to(self.device)), vectorized + + def extract_features( # ty: ignore[invalid-method-override] + self, + obs: GraphBatch, + features_extractor: BaseFeaturesExtractor | None = None, + ) -> torch.Tensor | tuple[torch.Tensor, torch.Tensor]: + """Apply the GNN extractor directly, without SB3's fixed-shape preprocessing.""" + if features_extractor is not None: + return features_extractor(obs) + if self.share_features_extractor: + return self.features_extractor(obs) + return self.pi_features_extractor(obs), self.vf_features_extractor(obs) + + def get_distribution( # ty: ignore[invalid-method-override] + self, + obs: GraphBatch, + action_masks: NDArray[np.bool_] | None = None, + ) -> MaskableDistribution: + """Return the masked action distribution for a graph batch.""" + features = cast("torch.Tensor", self.extract_features(obs, self.pi_features_extractor)) + latent_pi = self.mlp_extractor.forward_actor(features) + distribution = self._get_action_dist_from_latent(latent_pi) + if action_masks is not None: + distribution.apply_masking(action_masks) + return distribution + + def predict_values(self, obs: GraphBatch) -> torch.Tensor: # ty: ignore[invalid-method-override] + """Estimate values for a graph batch.""" + features = cast("torch.Tensor", self.extract_features(obs, self.vf_features_extractor)) + latent_vf = self.mlp_extractor.forward_critic(features) + return self.value_net(latent_vf) + + def _build(self, lr_schedule: Schedule) -> None: + super()._build(lr_schedule) + extractor = cast("GNNFeaturesExtractor", self.features_extractor) + encoder_parameters = list(extractor.encoder.parameters()) + encoder_parameter_ids = {id(parameter) for parameter in encoder_parameters} + policy_parameters = [parameter for parameter in self.parameters() if id(parameter) not in encoder_parameter_ids] + policy_learning_rate = float(lr_schedule(1.0)) + self.optimizer = self.optimizer_class( + [ + { + "params": encoder_parameters, + "lr": self.gnn_learning_rate, + "learning_rate_scale": self.gnn_learning_rate / policy_learning_rate, + }, + {"params": policy_parameters, "lr": policy_learning_rate, "learning_rate_scale": 1.0}, + ], + **self.optimizer_kwargs, + ) + + def _get_constructor_parameters(self) -> dict[str, Any]: + data = super()._get_constructor_parameters() + data["gnn_learning_rate"] = self.gnn_learning_rate + return data + + +class GNNMaskablePPO(MaskablePPO): + """MaskablePPO variant that retains the encoder-to-policy learning-rate ratio.""" + + def collect_rollouts( + self, + env: VecEnv, + callback: BaseCallback, + rollout_buffer: RolloutBuffer, + n_rollout_steps: int, + use_masking: bool = True, + ) -> bool: + """Collect rollouts with graph sidecars while retaining MaskablePPO's rollout logic.""" + assert isinstance(rollout_buffer, GNNMaskableDictRolloutBuffer) + assert self._last_obs is not None + policy = cast("GNNMaskableMultiInputActorCriticPolicy", self.policy) + policy.set_training_mode(False) + n_steps = 0 + action_masks = None + rollout_buffer.reset() + + if use_masking and not is_masking_supported(env): + msg = "Environment does not support action masking. Consider using ActionMasker wrapper." + raise ValueError(msg) + + graph_observations = cast("list[GraphData]", env.get_attr("graph_observation")) + callback.on_rollout_start() + + while n_steps < n_rollout_steps: + with torch.no_grad(): + obs_tensor, _ = policy.obs_to_tensor(graph_observations) + if use_masking: + action_masks = get_action_masks(env) + actions, values, log_probs = policy(obs_tensor, action_masks=action_masks) + + actions = actions.cpu().numpy() + new_obs, rewards, dones, infos = env.step(actions) + terminal_graph_observations = [info.pop(_TERMINAL_GRAPH_OBSERVATION, None) for info in infos] + new_graph_observations = cast("list[GraphData]", env.get_attr("graph_observation")) + + self.num_timesteps += env.num_envs + callback.update_locals(locals()) + if not callback.on_step(): + return False + + self._update_info_buffer(infos, dones) + n_steps += 1 + + if isinstance(self.action_space, spaces.Discrete): + actions = actions.reshape(-1, 1) + + for index, done in enumerate(dones): + if ( + done + and infos[index].get("terminal_observation") is not None + and infos[index].get("TimeLimit.truncated", False) + ): + terminal_graph_observation = terminal_graph_observations[index] + if terminal_graph_observation is None: + msg = "The GNN environment did not provide the graph for a truncated episode." + raise RuntimeError(msg) + terminal_obs, _ = policy.obs_to_tensor(cast("GraphData", terminal_graph_observation)) + with torch.no_grad(): + terminal_value = policy.predict_values(terminal_obs)[0] + rewards[index] += self.gamma * float(terminal_value.item()) + + rollout_buffer.add( + cast("dict[str, NDArray[np.generic]]", self._last_obs), + actions, + rewards, + cast("NDArray[np.generic]", self._last_episode_starts), + values, + log_probs, + action_masks=action_masks, + graph_observations=graph_observations, + ) + self._last_obs = new_obs + self._last_episode_starts = dones + graph_observations = new_graph_observations + + with torch.no_grad(): + final_obs, _ = policy.obs_to_tensor(graph_observations) + values = policy.predict_values(final_obs) + + rollout_buffer.compute_returns_and_advantage(last_values=values, dones=dones) + callback.on_rollout_end() + return True + + def _update_learning_rate(self, optimizers: list[Optimizer] | Optimizer) -> None: + current_learning_rate = self.lr_schedule(self._current_progress_remaining) + self.logger.record("train/learning_rate", current_learning_rate) + optimizer_sequence = optimizers if isinstance(optimizers, list) else (optimizers,) + for optimizer in optimizer_sequence: + for parameter_group in optimizer.param_groups: + parameter_group["lr"] = current_learning_rate * parameter_group.get("learning_rate_scale", 1.0) + + +def _cosine_schedule(initial_value: float, minimum_factor: float) -> Schedule: + def schedule(progress_remaining: float) -> float: + completed_fraction = 1.0 - progress_remaining + factor = minimum_factor + (1.0 - minimum_factor) * 0.5 * (1.0 + cos(pi * completed_fraction)) + return initial_value * factor + + return schedule + + +def create_gnn_model( + env: GNNObservationWrapper, + config: GNNConfig, + *, + verbose: int, + tensorboard_log: str, + seed: int | None, +) -> GNNMaskablePPO: + """Create the GNN policy on top of the existing MaskablePPO implementation.""" + return GNNMaskablePPO( + GNNMaskableMultiInputActorCriticPolicy, + env, + learning_rate=_cosine_schedule(config.learning_rate, config.minimum_learning_rate_factor), + n_steps=config.n_steps, + batch_size=config.batch_size, + n_epochs=config.n_epochs, + gamma=config.gamma, + gae_lambda=config.gae_lambda, + clip_range=config.clip_range, + clip_range_vf=config.clip_range_vf, + ent_coef=config.ent_coef, + vf_coef=config.vf_coef, + max_grad_norm=config.max_grad_norm, + target_kl=config.target_kl, + verbose=verbose, + tensorboard_log=tensorboard_log, + seed=seed, + rollout_buffer_class=GNNMaskableDictRolloutBuffer, + policy_kwargs={ + "features_extractor_class": GNNFeaturesExtractor, + "features_extractor_kwargs": { + "hidden_dim": config.hidden_dim, + "num_conv_wo_resnet": config.num_conv_wo_resnet, + "num_resnet_layers": config.num_resnet_layers, + "dropout_p": config.dropout_p, + "bidirectional": config.bidirectional, + }, + "net_arch": {"pi": [config.hidden_dim], "vf": [config.hidden_dim]}, + "activation_fn": nn.GELU, + "optimizer_class": torch.optim.AdamW, + "optimizer_kwargs": {"eps": 1e-5}, + "gnn_learning_rate": config.gnn_learning_rate, + }, + ) diff --git a/src/mqt/predictor/rl/predictor.py b/src/mqt/predictor/rl/predictor.py index 8f787d7e9..b6136dac0 100644 --- a/src/mqt/predictor/rl/predictor.py +++ b/src/mqt/predictor/rl/predictor.py @@ -11,6 +11,7 @@ from __future__ import annotations import logging +from dataclasses import replace from pathlib import Path from typing import TYPE_CHECKING @@ -27,6 +28,7 @@ from qiskit.transpiler import Target from mqt.predictor.reward import figure_of_merit + from mqt.predictor.rl.gnn import GNNConfig, GNNObservationWrapper class Predictor: @@ -41,6 +43,8 @@ def __init__( max_steps: int | None = None, tracer_output_path: str | Path | None = None, mdp: MDPPolicy = "v3", + graph: bool = False, + gnn_config: GNNConfig | None = None, ) -> None: """Initializes the Predictor object. @@ -53,6 +57,8 @@ def __init__( tracer_output_path: Path to export the compilation trace JSON. Defaults to None. mdp: The MDP transition policy. ``v2`` is the original strategy and ``v3`` is the default. + graph: Whether to use the opt-in GNN policy. Defaults to False. + gnn_config: Configuration for the GNN policy. Defaults to the prototype training configuration. """ logger.setLevel(logger_level) @@ -66,7 +72,15 @@ def __init__( ) self.device_name = device.description self.figure_of_merit = figure_of_merit - self.model_name = f"model_{self.figure_of_merit}_{self.device_name}_{mdp}" + self.graph = graph + if graph: + from mqt.predictor.rl.gnn import GNNConfig # ruff: ignore[import-outside-top-level] + + self.gnn_config = gnn_config or GNNConfig() + else: + self.gnn_config = gnn_config + model_prefix = "gnn" if graph else "model" + self.model_name = f"{model_prefix}_{self.figure_of_merit}_{self.device_name}_{mdp}" def compile_as_predicted( self, @@ -99,20 +113,32 @@ def compile_as_predicted( self.env.tracer_output_path = tracer_output_path self.env.pass_timeout = pass_timeout - trained_rl_model = load_model(self.model_name) + trained_rl_model = load_model(self.model_name, graph=True) if self.graph else load_model(self.model_name) + + graph_env: GNNObservationWrapper | None = None + policy_env = self.env + if self.graph: + from mqt.predictor.rl.gnn import GNNObservationWrapper # ruff: ignore[import-outside-top-level] + + graph_env = GNNObservationWrapper(self.env) + policy_env = graph_env - obs, _ = self.env.reset(qc) + obs, _ = policy_env.reset(qc) used_compilation_passes = [] terminated = False truncated = False while not (terminated or truncated): - action_masks = get_action_masks(self.env) - action, _ = trained_rl_model.predict(obs, action_masks=action_masks) + action_masks = get_action_masks(policy_env) + policy_observation = graph_env.graph_observation if graph_env is not None else obs + action, _ = trained_rl_model.predict( + policy_observation, # ty: ignore[invalid-argument-type] + action_masks=action_masks, + ) action = int(action) action_item = self.env.action_set[action] used_compilation_passes.append(action_item.name) - obs, _reward_val, terminated, truncated, _info = self.env.step(action) + obs, _reward_val, terminated, truncated, _info = policy_env.step(action) if not self.env.error_occurred: return self.env.state, used_compilation_passes @@ -132,17 +158,20 @@ def train_model( test: bool = False, seed: int | None = None, pass_timeout: float | None = None, + iterations: int | None = None, ) -> None: """Trains all models for the given reward functions and device. Arguments: - timesteps: The number of timesteps to train the model. Defaults to 1000. + timesteps: The number of timesteps for flat-policy training. Ignored by the GNN policy. Defaults to 1000. verbose: The verbosity level. Defaults to 2. test: Whether to train the model for testing purposes. Defaults to False. seed: The random seed to use for reproducible training. Set to None to use true randomness. Defaults to None. pass_timeout: Maximum duration in seconds for one compilation pass. Defaults to None, which disables pass timeouts. + iterations: The number of GNN rollout iterations. Defaults to 1000, or 10 in test mode. + Ignored by the flat policy. Raises: ValueError: If ``pass_timeout`` is not positive. @@ -152,7 +181,7 @@ def train_model( set_random_seed(seed) if test: # minimum training overhead - n_steps = max(timesteps, 2) + n_steps = 20 if self.graph else max(timesteps, 2) n_epochs = 1 batch_size = n_steps progress_bar = False @@ -167,30 +196,58 @@ def train_model( self.env.pass_timeout = pass_timeout try: logger.debug("Start training for: " + self.figure_of_merit + " on " + self.device_name) - model = MaskablePPO( - MaskableMultiInputActorCriticPolicy, - self.env, - verbose=verbose, - tensorboard_log=f"./{self.model_name}", - gamma=0.98, - n_steps=n_steps, - batch_size=batch_size, - n_epochs=n_epochs, - seed=seed, - ) + if self.graph: + from mqt.predictor.rl.gnn import ( # ruff: ignore[import-outside-top-level] + GNNObservationWrapper, + create_gnn_model, + ) + + assert self.gnn_config is not None + effective_gnn_config = ( + replace(self.gnn_config, n_steps=n_steps, n_epochs=n_epochs, batch_size=batch_size) + if test + else self.gnn_config + ) + n_steps = effective_gnn_config.n_steps + graph_env = GNNObservationWrapper(self.env) + model = create_gnn_model( + graph_env, + effective_gnn_config, + verbose=verbose, + tensorboard_log=f"./{self.model_name}", + seed=seed, + ) + else: + model = MaskablePPO( + MaskableMultiInputActorCriticPolicy, + self.env, + verbose=verbose, + tensorboard_log=f"./{self.model_name}", + gamma=0.98, + n_steps=n_steps, + batch_size=batch_size, + n_epochs=n_epochs, + seed=seed, + ) # Training Loop: In each iteration, the agent collects n_steps steps (rollout), # updates the policy for n_epochs, and then repeats the process until total_timesteps steps have been taken. - model.learn(total_timesteps=timesteps, progress_bar=progress_bar) + total_timesteps = ( + n_steps * (iterations if iterations is not None else (10 if test else 1000)) + if self.graph + else timesteps + ) + model.learn(total_timesteps=total_timesteps, progress_bar=progress_bar) model.save(get_path_trained_model() / self.model_name) finally: self.env.pass_timeout = original_pass_timeout -def load_model(model_name: str) -> MaskablePPO: +def load_model(model_name: str, *, graph: bool = False) -> MaskablePPO: """Loads a trained model from the trained model folder. Arguments: model_name: The name of the model to be loaded. + graph: Whether the model uses the GNN policy. Defaults to False. Returns: The loaded model. @@ -200,6 +257,10 @@ def load_model(model_name: str) -> MaskablePPO: """ path = get_path_trained_model() if Path(path / (model_name + ".zip")).is_file(): + if graph: + from mqt.predictor.rl.gnn import GNNMaskablePPO # ruff: ignore[import-outside-top-level] + + return GNNMaskablePPO.load(path / (model_name + ".zip")) return MaskablePPO.load(path / (model_name + ".zip")) error_msg = f"The RL model '{model_name}' is not trained yet. Please train the model before using it." @@ -215,6 +276,7 @@ def rl_compile( tracer_output_path: str | Path | None = None, mdp: MDPPolicy = "v3", pass_timeout: float | None = None, + graph: bool = False, ) -> tuple[QuantumCircuit, list[str]]: """Compiles a given quantum circuit to a device optimizing for the given figure of merit. @@ -229,6 +291,8 @@ def rl_compile( ``predictor_singleton`` is provided, its configured policy is used instead. pass_timeout: Maximum duration in seconds for one compilation pass. Defaults to None, which disables pass timeouts. + graph: Whether to use the opt-in GNN policy. Ignored when ``predictor_singleton`` is provided. + Defaults to False. Returns: A tuple containing the compiled quantum circuit and the compilation information. 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