Vector Retrieval with Similarity and Diversity: How Hard Is It?

Dense vector retrieval is an important building block of modern machine learning systems, underlying applications ranging from semantic search to retrieval-augmented generation and knowledge-intensive reasoning. Beyond retrieving items that are individually similar to a query, many applications require a set of results that is also diverse, complementary, and collectively informative. Balancing similarity and diversity is therefore central to effective retrieval, but remains challenging to optimize in a stable and theoretically grounded way. Maximal Marginal Relevance (MMR) is a widely adopted heuristic for this problem, yet its reliance on a manually tuned parameter leads to optimization fluctuations and unpredictable retrieval results. More broadly, existing methods provide limited theoretical insight into how similarity and diversity interact in dense vector spaces, leaving the joint optimization problem insufficiently understood. To address these challenges, this paper introduces a novel approach that characterizes both constraints simultaneously by maximizing the similarity between the query vector and the sum of the selected candidate vectors. We formally define this optimization problem, Vector Retrieval with Similarity and Diversity (VRSD), and prove that it is NP-complete, establishing a rigorous theoretical bound on the inherent difficulty of this dual-objective retrieval. Subsequently, we present a parameter-free heuristic algorithm to solve VRSD. Extensive evaluations on multiple datasets, incorporating both objective geometric metrics and LLM-simulated subjective assessments, demonstrate that our VRSD heuristic consistently outperforms established baselines, including MMR and Determinantal Point Processes (k-DPP).