相关论文: Utilizing Low-Dimensional Molecular Embeddings for…

The k-d tree was one of the first spatial data structures proposed for nearest neighbor search. Its efficacy is diminished in high-dimensional spaces, but several variants, with randomization and overlapping cells, have proved to be…

Finding the exact close neighbors of each fluid element in mesh-free computational hydrodynamical methods, such as the Smoothed Particle Hydrodynamics (SPH), often becomes a main bottleneck for scaling their performance beyond a few million…

The detailed analysis of molecular structures and properties holds great potential for drug development discovery through machine learning. Developing an emergent property in the model to understand molecules would broaden the horizons for…

The problem of finding K-nearest neighbors in the given dataset for a given query point has been worked upon since several years. In very high dimensional spaces the K-nearest neighbor search (KNNS) suffers in terms of complexity in…

Many datasets exhibit a well-defined structure that can be exploited to design faster search tools, but it is not always clear when such acceleration is possible. Here, we introduce a framework for similarity search based on characterizing…

Nearest neighbor search is fundamental to a wide range of applications. Since the exact nearest neighbor search suffers from the "curse of dimensionality", approximate approaches, such as Locality-Sensitive Hashing (LSH), are widely used to…

Finding nearest neighbors in high-dimensional spaces is a fundamental operation in many multimedia retrieval applications. Exact tree-based indexing approaches are known to suffer from the notorious curse of dimensionality for…

Efficient k-nearest neighbor search is a fundamental task, foundational for many problems in NLP. When the similarity is measured by dot-product between dual-encoder vectors or $\ell_2$-distance, there already exist many scalable and…

Similarity search (nearest neighbor search) is a problem of pursuing the data items whose distances to a query item are the smallest from a large database. Various methods have been developed to address this problem, and recently a lot of…

Nearest neighbor search aims to obtain the samples in the database with the smallest distances from them to the queries, which is a basic task in a range of fields, including computer vision and data mining. Hashing is one of the most…

The k-d tree is a classic binary space-partitioning tree used to organize points in k-dimensional space. While used in computational geometry and graphics, the data structure has a long history of application in nearest neighbor search. The…

Efficient Nearest Neighbor (NN) search in high-dimensional spaces is a foundation of many multimedia retrieval systems. Because it offers low responses times, Product Quantization (PQ) is a popular solution. PQ compresses high-dimensional…

Fixed-radius near neighbor search is a fundamental data operation that retrieves all data points within a user-specified distance to a query point. There are efficient algorithms that can provide fast approximate query responses, but they…

We propose a general framework for end-to-end learning of data structures. Our framework adapts to the underlying data distribution and provides fine-grained control over query and space complexity. Crucially, the data structure is learned…

Density peaks clustering has become a nova of clustering algorithm because of its simplicity and practicality. However, there is one main drawback: it is time-consuming due to its high computational complexity. Herein, a density peaks…

Publicly available collections of drug-like molecules have grown to comprise 10s of billions of possibilities in recent history due to advances in chemical synthesis. Traditional methods for identifying "hit" molecules from a large…

Computing fixed-radius near-neighbor graphs is an important first step for many data analysis algorithms. Near-neighbor graphs connect points that are close under some metric, endowing point clouds with a combinatorial structure. As…

Nearest neighbor (NN) search is inherently computationally expensive in high-dimensional spaces due to the curse of dimensionality. As a well-known solution, locality-sensitive hashing (LSH) is able to answer c-approximate NN (c-ANN)…

Many data-based statistical algorithms require that one find \textit{near or nearest neighbors} to a given vector among a set of points in that vector space, usually with Euclidean topology. The k-d data structure and search algorithms are…

Similarity search finds application in specialized database systems handling complex data such as images or videos, which are typically represented by high-dimensional features and require specific indexing structures. This paper tackles…