Quadratic Unconstrained Binary Optimization (QUBO) is a generic technique to model various NP-hard combinatorial optimization problems in the form of binary variables. The Hamiltonian function is often used to formulate QUBO problems where it is used as the objective function in the context of optimization. Recently, PI-GNN, a generic scalable framework, has been proposed to address the Combinatorial Optimization (CO) problems over graphs based on a simple Graph Neural Network (GNN) architecture. Their novel contribution was a generic QUBO-formulated Hamiltonian-inspired loss function that was optimized using GNN. In this study, we address a crucial issue related to the aforementioned setup especially observed in denser graphs. The reinforcement learning-based paradigm has also been widely used to address numerous CO problems. Here we also formulate and empirically evaluate the compatibility of the QUBO-formulated Hamiltonian as the generic reward function in the Reinforcement Learning paradigm to directly integrate the actual node projection status during training as the form of rewards. In our experiments, we observed up to 44% improvement in the RL-based setup compared to the PI-GNN algorithm. Our implementation can be found in https://github.com/rizveeredwan/learning-graph-structure.
Quadratic Unconstrained Binary Optimization (QUBO) is a generic technique to model various NP-hard combinatorial optimization problems in the form of binary variables. The Hamiltonian function is often used to formulate QUBO problems where it is used as the objective function in the context of optimization. Recently, PI-GNN, a generic scalable framework, has been proposed to address the Combinatorial Optimization (CO) problems over graphs based on a simple Graph Neural Network (GNN) architecture. Their novel contribution was a generic QUBO-formulated Hamiltonian-inspired loss function that was optimized using GNN. In this study, we address a crucial issue related to the aforementioned setup especially observed in denser graphs. The reinforcement learning-based paradigm has also been widely used to address numerous CO problems. Here we also formulate and empirically evaluate the compatibility of the QUBO-formulated Hamiltonian as the generic reward function in the Reinforcement Learning paradigm to directly integrate the actual node projection status during training as the form of rewards. In our experiments, we observed up to 44% improvement in the RL-based setup compared to the PI-GNN algorithm. Our implementation can be found in https://github.com/rizveeredwan/learning-graph-structure.
Quadratic Unconstrained Binary Optimization (QUBO) is a generic technique to model various NP-hard Combinatorial Optimization problems (CO) in the form of binary variables. Ising Hamiltonian is used to model the energy function of a system. QUBO to Ising Hamiltonian is regarded as a technique to solve various canonical optimization problems through quantum optimization algorithms. Recently, PI-GNN, a generic framework, has been proposed to address CO problems over graphs based on Graph Neural Network (GNN) architecture. They introduced a generic QUBO-formulated Hamiltonian-inspired loss function that was directly optimized using GNN. PI-GNN is highly scalable but there lies a noticeable decrease in the number of satisfied constraints when compared to problem-specific algorithms and becomes more pronounced with increased graph densities. Here, We identify a behavioral pattern related to it and devise strategies to improve its performance. Another group of literature uses Reinforcement learning (RL) to solve the aforementioned NP-hard problems using problem-specific reward functions. In this work, we also focus on creating a bridge between the RL-based solutions and the QUBO-formulated Hamiltonian. We formulate and empirically evaluate the compatibility of the QUBO-formulated Hamiltonian as the generic reward function in the RL-based paradigm in the form of rewards. Furthermore, we also introduce a novel Monty Carlo Tree Search-based strategy with GNN where we apply a guided search through manual perturbation of node labels during training. We empirically evaluated our methods and observed up to 44% improvement in the number of constraint violations compared to the PI-GNN.
Quadratic Unconstrained Binary Optimization (QUBO) is a versatile approach used to represent a wide range of NP-hard Combinatorial Optimization (CO) problems through binary variables. The transformation of QUBO to an Ising Hamiltonian is recognized as an effective method for solving key optimization problems using quantum algorithms. Recently, PI-GNN, a generic framework, has been proposed to address CO problems over graphs based on QUBO with Hamiltonian loss function to train the underlying GNN architecture. Though PI-GNN is highly scalable, it exhibits a noticeable decrease in terms of the number of satisfied constraints with higher graph densities. In this paper, firstly, we identify the limitations and empirically present our strategy to improve PI-GNN’s performance. Secondly, we formulate and evaluate two strategies to integrate QUBO-Hamiltonian as the generic loss function in Reinforcement learning-based (RL) frameworks. The major contribution of our work lies in understanding the feasibility and quality of the QUBO-based generic reward function in an unsupervised RL setup in addressing graph-based CO problems. Empirically, through our empirical evaluation (Our implementation can be found inhttps://tinyurl.com/5apnymz7), we have observed up to 44% improvement in terms of the number of satisfied constraints over PI-GNN in a representative Max-Cut problem.
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.
In recent years, there has been notable interest in investigating combinatorial optimization (CO) problems by neural-based framework. An emerging strategy to tackle these challenging problems involves the adoption of graph neural networks (GNNs) as an alternative to traditional algorithms, a subject that has attracted considerable attention. Despite the growing popularity of GNNs and traditional algorithm solvers in the realm of CO, there is limited research on their integrated use and the correlation between them within an end-to-end framework. The primary focus of our work is to formulate a more efficient and precise framework for CO by employing decision-focused learning on graphs. Additionally, we introduce a decision-focused framework that utilizes GNNs to address CO problems with auxiliary support. To realize an end-to-end approach, we have designed two cascaded modules: (a) an unsupervised trained graph predictive model, and (b) a solver for quadratic binary unconstrained optimization. Empirical evaluations are conducted on various classical tasks, including maximum cut, maximum independent set, and minimum vertex cover. The experimental results on classical CO problems (i.e. MaxCut, MIS, and MVC) demonstrate the superiority of our method over both the standalone GNN approach and classical methods.
Recent advances in deep learning techniques pose a question of whether they can facilitate the task of finding good quality solutions to combinatorial optimization (CO) problems in a practically relevant solution time. Specifically, it is of practical relevance to determine to which extent graph neural networks (GNNs) can be applied to CO problems that can be formulated as QUBO’s and thus be naturally interpreted as graph problems. In this research a GNNsolver is applied to two classical CO problems–the maximum cut problem and maximum independent set problem–in an unsupervised learning setting. We show that while GNN solver consistently finds good quality solutions for the Max Cut problem irrespective of the size and density of the graph, solving MIS problems is challenging for all but very sparse graphs. We further show how this problem can be addressed by embedding transfer between these two problems and compare two different GNN architectures–GCN and GraphSAGE on their robustness with respect to graph density and symmetry. Finally we demonstrate that change of widely used Adam optimizer to Rprop optimizer can lead to considerable reduction of solution times. • Previously suggested GNNsolver is effective on sparse graphs only. • Replacing Adam with RPROP reduced solution times. • GraphSAGE can handle denser graphs, GCN performs better on sparse graphs. • Transfer learning between MaxCut and MIS problems improves solvers performance.
The integration of quantum algorithms into machine learning pipelines offers a promising direction for addressing complex combinatorial optimization problems inherent in graph-structured data. This study investigates the use of the Quantum Approximate Optimization Algorithm (QAOA) as a quantum subroutine within a hybrid quantum–classical framework to enhance machine learning solutions for graph-based tasks. QAOA is employed to solve NP-hard graph optimization problems such as Max-Cut, graph coloring, and community detection, which are reformulated as Quadratic Unconstrained Binary Optimization (QUBO) problems. The solutions provided by QAOA are then incorporated into machine learning models, such as Graph Neural Networks (GNNs) or clustering algorithms, as enriched features or optimized graph partitions. The hybrid approach is evaluated on benchmark datasets, demonstrating competitive accuracy and improved scalability in certain problem instances compared to purely classical methods. The findings highlight the potential of leveraging near-term quantum hardware for augmenting classical learning systems in domains such as logistics, social network analysis, and computational biology.