Adaptive Quantum Optimized Centroid Initialization

Abstract Prototype-based clustering algorithms such as k-means are sensitive to the selection of initial cluster centroids, with poor initialization leading to slower convergence and suboptimal solutions trapped in local minima. We present Adaptive Quantum Optimized Centroid Initialization (AQOCI), a method that formulates the centroid initialization problem as a Quadratic Unconstrained Binary Optimization (QUBO) problem and solves it using quantum annealing or quantum-inspired solvers. AQOCI extends a prior method (QOCI) by introducing an iterative refinement mechanism inspired by the Gauss-Seidel and Jacobi methods, enabling the recovery of real-valued centroid coordinates from binary solver outputs through adaptive scaling and offset adjustments. We evaluate AQOCI using three solver backends: TABU search, simulated annealing, and D-Wave’s HybridBQM on synthetic Gaussian data with controlled sweeps over cluster separation, cluster count, dimensionality, and sample size, as well as on the MOTIF malware classification dataset, comparing against standard k-means with random initialization and k-means++ initialization. On the MOTIF dataset, AQOCI produces clusterings that are competitive with and, at smaller sample sizes, superior to k-means++, with V-measure improvements of up to 26%. On synthetic data with heavily overlapping clusters, AQOCI–SimAnn outperforms k-means++ in V-measure. On well-separated synthetic data, k-means++ is clearly superior, and AQOCI exhibits a consistent performance plateau attributable to the binary encoding resolution. The dimensionality sweep demonstrates scalability to at least d = 10 without degradation. These results demonstrate that QUBO-based centroid initialization is a viable alternative formulation whose performance advantage is data-structure-dependent, strongest when clusters overlap and sample sizes are small, and whose potential for quantum speedup may be realized as quantum annealing hardware continues to mature.