This article proposes a Graph Neural Network (GNN) approach to estimate nonstabilizerness in quantum circuits, measured by the stabilizer Rényi entropy (SRE). Nonstabilizerness is a fundamental resource for quantum advantage, and efficient SRE estimations are highly beneficial in practical applications. We address the nonstabilizerness estimation problem through three supervised learning formulations starting from easier classification tasks to the more challenging regression task. Experimental results show that the proposed GNN manages to capture meaningful features from the graph-based circuit representation, resulting in robust generalization performances achieved across diverse scenarios. In classification tasks, the GNN is trained on product states and generalizes on circuits evolved under Clifford operations, entangled states, and circuits with higher number of qubits. In the regression task, the GNN significantly improves the SRE estimation on out-of-distribution circuits with higher number of qubits and gate counts compared to previous work, for both random quantum circuits and structured circuits derived from the transverse-field Ising model. Moreover, the graph representation of quantum circuits naturally integrates hardware-specific information. Simulations on noisy quantum hardware highlight the potential of the proposed GNN to predict the SRE measured on quantum devices.
This article proposes a Graph Neural Network (GNN) approach to estimate nonstabilizerness in quantum circuits, measured by the stabilizer Rényi entropy (SRE). Nonstabilizerness is a fundamental resource for quantum advantage, and efficient SRE estimations are highly beneficial in practical applications. We address the nonstabilizerness estimation problem through three supervised learning formulations starting from easier classification tasks to the more challenging regression task. Experimental results show that the proposed GNN manages to capture meaningful features from the graph-based circuit representation, resulting in robust generalization performances achieved across diverse scenarios. In classification tasks, the GNN is trained on product states and generalizes on circuits evolved under Clifford operations, entangled states, and circuits with higher number of qubits. In the regression task, the GNN significantly improves the SRE estimation on out-of-distribution circuits with higher number of qubits and gate counts compared to previous work, for both random quantum circuits and structured circuits derived from the transverse-field Ising model. Moreover, the graph representation of quantum circuits naturally integrates hardware-specific information. Simulations on noisy quantum hardware highlight the potential of the proposed GNN to predict the SRE measured on quantum devices.
Nonstabilizerness is a fundamental resource for quantum advantage, as it quantifies the extent to which a quantum state diverges from those states that can be efficiently simulated on a classical computer, the stabilizer states. The stabilizer Rényi entropy (SRE) is one of the most investigated measures of nonstabilizerness because of its computational properties and suitability for experimental measurements on quantum processors. Because computing the SRE for arbitrary quantum states is a computationally hard problem, we propose a supervised machine-learning approach to estimate it. In this work, we frame SRE estimation as a regression task and train a Random Forest Regressor and a Support Vector Regressor (SVR) on a comprehensive dataset, including both unstructured random quantum circuits and structured circuits derived from the physics-motivated one-dimensional transverse Ising model (TIM). We compare the machine-learning models using two different quantum circuit representations: one based on classical shadows and the other on circuit-level features. Furthermore, we assess the generalization capabilities of the models on out-of-distribution instances. Experimental results show that an SVR trained on circuit-level features achieves the best overall performance. On the random circuits dataset, our approach converges to accurate SRE estimations, but struggles to generalize out of distribution. In contrast, it generalizes well on the structured TIM dataset, even to deeper and larger circuits. In line with previous work, our experiments suggest that machine learning offers a viable path for efficient nonstabilizerness estimation.
Parameterized quantum circuits (PQCs) are fundamental to quantum machine learning (QML), quantum optimization, and variational quantum algorithms (VQAs). The expressibility of PQCs is a measure that determines their capability to harness the full potential of the quantum state space. It is thus a crucial guidepost to know when selecting a particular PQC ansatz. However, the existing technique for expressibility computation through statistical estimation requires a large number of samples, which poses significant challenges due to time and computational resource constraints. This paper introduces a novel approach for expressibility estimation of PQCs using Graph Neural Networks (GNNs). We demonstrate the predictive power of our GNN model with a dataset consisting of 25,000 samples from the noiseless IBM QASM Simulator and 12,000 samples from three distinct noisy quantum backends. The model accurately estimates expressibility, with root mean square errors (RMSE) of 0.05 and 0.06 for the noiseless and noisy backends, respectively. We compare our model's predictions with reference circuits from Sim et al. and IBM Qiskit's hardware-efficient ansatz sets to further evaluate our model's performance. Our experimental evaluation in noiseless and noisy scenarios reveals a close alignment with ground truth expressibility values, highlighting the model's efficacy. Moreover, our model exhibits promising extrapolation capabilities, predicting expressibility values with low RMSE for out-of-range qubit circuits trained solely on only up to 5-qubit circuit sets. This work thus provides a reliable means of efficiently evaluating the expressibility of diverse PQCs on noiseless simulators and hardware.
The output prediction of quantum circuits is a formidably challenging task imperative in developing quantum devices. Motivated by the natural graph representation of quantum circuits, this paper proposes a Graph Neural Networks (GNNs)-based framework to predict the output expectation values of quantum circuits under noisy and noiseless conditions and compare the performance of different parameterized quantum circuits (PQCs). We construct datasets under noisy and noiseless conditions using a non-parameterized quantum gate set to predict circuit expectation values. The node feature vectors for GNNs are specifically designed to include noise information. In our simulations, we compare the prediction performance of GNNs in both noisy and noiseless conditions against Convolutional Neural Networks (CNNs) on the same dataset and their qubit scalability. GNNs demonstrate superior prediction accuracy across diverse conditions. Subsequently, we utilize the parameterized quantum gate set to construct noisy PQCs and compute the ground state energy of hydrogen molecules using the Variational Quantum Eigensolver (VQE). We propose two schemes: the Indirect Comparison scheme, which involves directly predicting the ground state energy and subsequently comparing circuit performances, and the Direct Comparison scheme, which directly predicts the relative performance of the two circuits. Simulation results indicate that the Direct Comparison scheme significantly outperforms the Indirect Comparison scheme by an average of 36.2% on the same dataset, providing a new and effective perspective for using GNNs to predict the overall properties of PQCs, specifically by focusing on their performance differences.
Parameterized Quantum Circuits (PQCs) are essential to quantum machine learning and optimization algorithms. The expressibility of PQCs, which measures their ability to represent a wide range of quantum states, is a critical factor influencing their efficacy in solving quantum problems. However, the existing technique for computing expressibility relies on statistically estimating it through classical simulations, which requires many samples. In this work, we propose a novel method based on Graph Neural Networks (GNNs) for predicting the expressibility of PQCs. By leveraging the graph-based representation of PQCs, our GNN-based model captures intricate relationships between circuit parameters and their resulting expressibility. We train the GNN model on a comprehensive dataset of PQCs annotated with their expressibility values. Experimental evaluation on a four thousand random PQC dataset and IBM Qiskit's hardware efficient ansatz sets demonstrates the superior performance of our approach, achieving a root mean square error (RMSE) of 0.03 and 0.06, respectively.
Graph Neural Networks (QGNNs) offer a promising approach to combining quantum computing with graph-structured data processing. While classical Graph Neural Networks (GNNs) are scalable and robust, existing QGNNs often lack flexibility due to graph-specific quantum circuit designs, limiting their applicability to diverse real-world problems. To address this, we propose a versatile QGNN framework inspired by GraphSAGE, using quantum models as aggregators to generate quantum-native node embeddings. We integrate inductive representation learning techniques with parameterized quantum convolutional and pooling layers, bridging classical and quantum paradigms. The convolutional layer is flexible, allowing tailored designs for specific tasks. Benchmarked on a node regression task with the QM9 dataset, our framework, using a single minimal circuit for all aggregation steps, handles molecules with varying numbers of atoms without changing qubits or circuit architecture. While classical GNNs achieve higher training performance, our quantum approach remains competitive and often shows enhanced generalization as molecular complexity increases. We also observe faster learning in early training epochs. To mitigate trainability limitations of a single-circuit setup, we extend the framework with multiple quantum aggregators on QM9. Assigning distinct circuits to each hop substantially improves training performance across all cases. Additionally, we numerically demonstrate the absence of barren plateaus as qubit numbers increase, suggesting that the proposed model remains trainable to larger, more complex graph-based problems.
Comprehensive knowledge of a quantum circuit's full output distribution-beyond mere summary statistics-is crucial for benchmarking and hybrid algorithm development in the noisy intermediate-scale quantum (NISQ) computing era. However, existing prediction methods typically focus on scalar observables. We introduce an attention-enhanced Graph Neural Network (GNN) that learns entire output distributions directly from directed acyclic graph (DAG) representations of parameterized quantum circuits, incorporating structural, parametric, and noise-aware features. Formulated as supervised multi-output regression over the exponentially large(2n)probability space, our model consistently outperforms a capacity-matched convolutional neural network (CNN) baseline on 2 to 5 qubit circuits, achieving near-perfect fidelity (0.993) and reducing KL divergence by an order of magnitude. Evaluations on unseen 6-qubit circuits under zero-shot and few-shot conditions reveal expected performance degradation due to the exponential scaling, highlighting the importance of size-specific training. These findings demonstrate the inductive advantages of attention-based GNNs as a structureaware approach for distribution-level prediction in NISQ computing.