Quadratic programming (QP) solvers are widely used in real-time control and optimization, but their computational cost often limits applicability in time-critical settings. To resolve this, we propose a learning-to-optimize approach using graph neural networks (GNNs) to predict active constraints in the dual active-set solver DAQP. Our method exploits the structural properties of QPs by representing them as bipartite graphs and learns to approximate the optimal active set for effectively warm-starting the solver. Across varying problem sizes, the GNN consistently reduces the number of solver iterations compared to cold-starting, while performance is comparable to a multilayer perceptron baseline. In contrast to the baseline, our GNN-based approach trained on varying problem sizes generalizes to unseen dimensions, demonstrating flexibility and scalability. These results highlight the potential of structure-aware learning to accelerate optimization in real-time applications such as model predictive control.
Quadratic programming (QP) solvers are widely used in real-time control and optimization, but their computational cost often limits applicability in time-critical settings. To resolve this, we propose a learning-to-optimize approach using graph neural networks (GNNs) to predict active constraints in the dual active-set solver DAQP. Our method exploits the structural properties of QPs by representing them as bipartite graphs and learns to approximate the optimal active set for effectively warm-starting the solver. Across varying problem sizes, the GNN consistently reduces the number of solver iterations compared to cold-starting, while performance is comparable to a multilayer perceptron baseline. In contrast to the baseline, our GNN-based approach trained on varying problem sizes generalizes to unseen dimensions, demonstrating flexibility and scalability. These results highlight the potential of structure-aware learning to accelerate optimization in real-time applications such as model predictive control.
Quadratic programming (QP) is the most widely applied category of problems in nonlinear programming. Many applications require real-time/fast solutions, though not necessarily with high precision. Existing methods either involve matrix decomposition or use the preconditioned conjugate gradient method. For relatively large instances, these methods cannot achieve the real-time requirement unless there is an effective preconditioner. Recently, graph neural networks (GNNs) opened new possibilities for QP. Some promising empirical studies of applying GNNs for QP tasks show that GNNs can capture key characteristics of an optimization instance and provide adaptive guidance accordingly to crucial configurations during the solving process, or directly provide an approximate solution. However, the theoretical understanding of GNNs in this context remains limited. Specifically, it is unclear what GNNs can and cannot achieve for QP tasks in theory. This work addresses this gap in the context of linearly constrained QP tasks. In the continuous setting, we prove that message-passing GNNs can universally represent fundamental properties of convex quadratic programs, including feasibility, optimal objective values, and optimal solutions. In the more challenging mixed-integer setting, while GNNs are not universal approximators, we identify a subclass of QP problems that GNNs can reliably represent.
Approximate combinatorial optimisation has emerged as one of the most promising application areas for quantum computers, particularly those in the near term. In this work, we focus on the quantum approximate optimisation algorithm (QAOA) for solving the MaxCut problem. Specifically, we address two problems in the QAOA, how to initialise the algorithm, and how to subsequently train the parameters to find an optimal solution. For the former, we propose graph neural networks (GNNs) as a warm-starting technique for QAOA. We demonstrate that merging GNNs with QAOA can outperform both approaches individually. Furthermore, we demonstrate how graph neural networks enables warm-start generalisation across not only graph instances, but also to increasing graph sizes, a feature not straightforwardly available to other warm-starting methods. For training the QAOA, we test several optimisers for the MaxCut problem up to 16 qubits and benchmark against vanilla gradient descent. These include quantum aware/agnostic and machine learning based/neural optimisers. Examples of the latter include reinforcement and meta-learning. With the incorporation of these initialisation and optimisation toolkits, we demonstrate how the optimisation problems can be solved using QAOA in an end-to-end differentiable pipeline.
We investigate a link between Graph Neural Networks (GNNs) and Quadratic Unconstrained Binary Optimization (QUBO) problems, laying the groundwork for GNNs to approximate solutions for these computationally challenging tasks. By analyzing the sensitivity of QUBO formulations, we frame the solution of QUBO problems as a heterophilic node classification task. We then propose QUBO-GNN, an architecture that integrates graph representation learning techniques with QUBO-aware features to approximate solutions efficiently. Additionally, we introduce a self-supervised data generation mechanism to enable efficient and scalable training data acquisition even for large-scale QUBO instances. Experimental evaluations of QUBO-GNN across diverse QUBO problem sizes demonstrate its superior performance compared to exhaustive search and heuristic methods. Finally, we discuss open challenges in the emerging intersection between QUBO optimization and GNN-based learning.
Variational quantum eigensolver ansätze hold considerable promise for ground-state energy calculations on near-term quantum hardware, yet most promising ansatz designs currently strongly depend on how well the molecular orbital basis captures the electronic correlation of the system. Computing optimized orbital coefficients via classical routines is computationally expensive and must be performed independently for each molecular geometry -- a bottleneck that limits scalability across chemical space. We present a graph neural network framework that predicts optimized orbital coefficients directly from molecular geometry and pair-wise bonding structure. Trained on hydrogenic systems of modest size (H4 and H6) across tens of thousands of geometries, our model transfers to larger, unseen systems (H8, H10 and H12) without retraining -- demonstrating strong out-of-distribution generalization with respect to system size. When evaluating on structured and random configurations, and comparing against energies obtained with full classical optimization, our model reaches mean absolute energy errors O(102) and O(10) milli-Hartrees, respectively. Beyond energy estimation, the predicted orbitals serve as high-quality warm-start initializations that substantially reduce optimizer iterations to ground-state energy convergence. These results establish graph neural networks as an effective and scalable strategy for accelerating orbital optimization in hybrid quantum-classical workflows, directly reducing the classical pre-processing overhead that currently limits the practical deployment of variational quantum eigensolver on near-term quantum hardware.
In recent years, the advantages of Graph Neural Networks (GNNs) in solving complex combinatorial optimization problems have become more and more obvious. Under this background, this paper demonstrates a method based on GNNs to solve large-scale Unconstrained 0–1 Quadratic Programming (UBQP) problems. Firstly, the UBQP problem models of different combinatorial optimization problems are converted into a unified graph model. This approach makes up for the shortcoming that GNNs cannot be effectively applied to combinatorial optimization problems not based on graph. Secondly, based on Graph Attention Network (GAT) algorithm, this study designs a general GNN model capable of solving UBQP problems. In addition, a random sampling scheme for the complete graph structure is devised, which greatly alleviates the pronounced over-smoothing phenomenon when the model is applied to complete graphs and speeds up the convergence rate. In this paper, a supervised learning approach is adopted to train and test a unified structured model (without changing network parameters) on UBQP problems of varying sizes, and to evaluate the model's generalization ability on high-dimensional UBQP problems. Furthermore, an unsupervised learning mechanism is utilized to train and solve individual sample problems of different dimensions. These experimental results consistently demonstrate that the model and strategy presented in this paper exhibit strong solving ability and generalization ability for combinatorial optimization problems.
Convex quadratically constrained quadratic programs (QCQPs) involve finding a solution within a convex feasible region defined by quadratic constraints while minimizing a convex quadratic objective function. These problems arise in various industrial applications, including power systems and signal processing. Traditional methods for solving convex QCQPs primarily rely on matrix factorization, which quickly becomes computationally prohibitive as the problem size increases. Recently, graph neural networks (GNNs) have gained attention for their potential in representing and solving various optimization problems such as linear programs and linearly constrained quadratic programs. In this work, we investigate the representation power of GNNs in the context of QCQP tasks. Specifically, we propose a new tripartite graph representation for general convex QCQPs and properly associate it with message-passing GNNs. We demonstrate that there exist GNNs capable of reliably representing key properties of convex QCQPs, including feasibility, optimal value, and optimal solution. Our result deepens the understanding of the connection between QCQPs and GNNs, paving the way for future machine learning approaches to efficiently solve QCQPs.