Hamiltonian formulations of centroid-based clustering

Clustering is a fundamental task in data science that aims to group data based on their similarities. However, defining similarity is often ambiguous, making it challenging to determine the most appropriate objective function for a given dataset. Traditional clustering methods, such as the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="m1"><mml:mrow><mml:mi>k</mml:mi></mml:mrow></mml:math> -means algorithm and weighted maximum <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="m2"><mml:mrow><mml:mi>k</mml:mi></mml:mrow></mml:math> -cut, focus on specific objectives—typically relying on average or pairwise characteristics of the data—leading to performance that is highly data-dependent. Moreover, incorporating practical constraints into clustering objectives is not straightforward, and these problems are known to be NP-hard. In this study, we formulate the clustering problem as a search for the ground state of a Hamiltonian, providing greater flexibility in defining clustering objectives and incorporating constraints. This approach enables the application of various quantum simulation techniques, including both circuit-based quantum computation and quantum annealing, thereby opening a path toward quantum advantage in solving clustering problems. We propose various Hamiltonians to accommodate different clustering objectives, including the ability to combine multiple objectives and incorporate constraints. We evaluate the clustering performance through numerical simulations and implementations on the D-Wave quantum annealer. The results demonstrate the broad applicability of our approach to a variety of clustering problems on current quantum devices. Furthermore, we find that Hamiltonians designed for specific clustering objectives and constraints impose different requirements for qubit connectivity, indicating that certain clustering tasks are better suited to specific quantum hardware. Our experimental results highlight this by identifying the Hamiltonian that optimally utilizes the physical qubits available in the D-Wave System.