Worst-case Performance of Popular Approximate Nearest Neighbor Search Implementations: Guarantees and Limitations

Graph-based approaches to nearest neighbor search are popular and powerful tools for handling large datasets in practice, but they have limited theoretical guarantees. We study the worst-case performance of recent graph-based approximate nearest neighbor search algorithms, such as HNSW, NSG and DiskANN. For DiskANN, we show that its "slow preprocessing" version provably supports approximate nearest neighbor search query with constant approximation ratio and poly-logarithmic query time, on data sets with bounded "intrinsic" dimension. For the other data structure variants studied, including DiskANN with "fast preprocessing", HNSW and NSG, we present a family of instances on which the empirical query time required to achieve a "reasonable" accuracy is linear in instance size. For example, for DiskANN, we show that the query procedure can take at least $0.1 n$ steps on instances of size $n$ before it encounters any of the $5$ nearest neighbors of the query.

A Near-Linear Time Algorithm for the Chamfer Distance

For any two point sets $A,B \subset \mathbb{R}^d$ of size up to $n$, the Chamfer distance from $A$ to $B$ is defined as $\text{CH}(A,B)=\sum_{a \in A} \min_{b \in B} d_X(a,b)$, where $d_X$ is the underlying distance measure (e.g., the Euclidean or Manhattan distance). The Chamfer distance is a popular measure of dissimilarity between point clouds, used in many machine learning, computer vision, and graphics applications, and admits a straightforward $O(d n^2)$-time brute force algorithm. Further, the Chamfer distance is often used as a proxy for the more computationally demanding Earth-Mover (Optimal Transport) Distance. However, the \emph{quadratic} dependence on $n$ in the running time makes the naive approach intractable for large datasets. We overcome this bottleneck and present the first $(1+\epsilon)$-approximate algorithm for estimating the Chamfer distance with a near-linear running time. Specifically, our algorithm runs in time $O(nd \log (n)/\varepsilon^2)$ and is implementable. Our experiments demonstrate that it is both accurate and fast on large high-dimensional datasets. We believe that our algorithm will open new avenues for analyzing large high-dimensional point clouds. We also give evidence that if the goal is to \emph{report} a $(1+\varepsilon)$-approximate mapping from $A$ to $B$ (as opposed to just its value), then any sub-quadratic time algorithm is unlikely to exist.

Data Structures for Density Estimation

We study statistical/computational tradeoffs for the following density estimation problem: given $k$ distributions $v_1, \ldots, v_k$ over a discrete domain of size $n$, and sampling access to a distribution $p$, identify $v_i$ that is "close" to $p$. Our main result is the first data structure that, given a sublinear (in $n$) number of samples from $p$, identifies $v_i$ in time sublinear in $k$. We also give an improved version of the algorithm of Acharya et al. (2018) that reports $v_i$ in time linear in $k$. The experimental evaluation of the latter algorithm shows that it achieves a significant reduction in the number of operations needed to achieve a given accuracy compared to prior work.

Learned Interpolation for Better Streaming Quantile Approximation with Worst-Case Guarantees

An $\varepsilon$-approximate quantile sketch over a stream of $n$ inputs approximates the rank of any query point $q$ - that is, the number of input points less than $q$ - up to an additive error of $\varepsilon n$, generally with some probability of at least $1 - 1/\mathrm{poly}(n)$, while consuming $o(n)$ space. While the celebrated KLL sketch of Karnin, Lang, and Liberty achieves a provably optimal quantile approximation algorithm over worst-case streams, the approximations it achieves in practice are often far from optimal. Indeed, the most commonly used technique in practice is Dunning's t-digest, which often achieves much better approximations than KLL on real-world data but is known to have arbitrarily large errors in the worst case. We apply interpolation techniques to the streaming quantiles problem to attempt to achieve better approximations on real-world data sets than KLL while maintaining similar guarantees in the worst case.

Sub-quadratic Algorithms for Kernel Matrices via Kernel Density Estimation

Kernel matrices, as well as weighted graphs represented by them, are ubiquitous objects in machine learning, statistics and other related fields. The main drawback of using kernel methods (learning and inference using kernel matrices) is efficiency -- given $n$ input points, most kernel-based algorithms need to materialize the full $n \times n$ kernel matrix before performing any subsequent computation, thus incurring $\Omega(n^2)$ runtime. Breaking this quadratic barrier for various problems has therefore, been a subject of extensive research efforts. We break the quadratic barrier and obtain $\textit{subquadratic}$ time algorithms for several fundamental linear-algebraic and graph processing primitives, including approximating the top eigenvalue and eigenvector, spectral sparsification, solving linear systems, local clustering, low-rank approximation, arboricity estimation and counting weighted triangles. We build on the recent Kernel Density Estimation framework, which (after preprocessing in time subquadratic in $n$) can return estimates of row/column sums of the kernel matrix. In particular, we develop efficient reductions from $\textit{weighted vertex}$ and $\textit{weighted edge sampling}$ on kernel graphs, $\textit{simulating random walks}$ on kernel graphs, and $\textit{importance sampling}$ on matrices to Kernel Density Estimation and show that we can generate samples from these distributions in $\textit{sublinear}$ (in the support of the distribution) time. Our reductions are the central ingredient in each of our applications and we believe they may be of independent interest. We empirically demonstrate the efficacy of our algorithms on low-rank approximation (LRA) and spectral sparsification, where we observe a $\textbf{9x}$ decrease in the number of kernel evaluations over baselines for LRA and a $\textbf{41x}$ reduction in the graph size for spectral sparsification.

Exponentially Improving the Complexity of Simulating the Weisfeiler-Lehman Test with Graph Neural Networks

Recent work shows that the expressive power of Graph Neural Networks (GNNs) in distinguishing non-isomorphic graphs is exactly the same as that of the Weisfeiler-Lehman (WL) graph test. In particular, they show that the WL test can be simulated by GNNs. However, those simulations involve neural networks for the 'combine' function of size polynomial or even exponential in the number of graph nodes $n$, as well as feature vectors of length linear in $n$. We present an improved simulation of the WL test on GNNs with \emph{exponentially} lower complexity. In particular, the neural network implementing the combine function in each node has only a polylogarithmic number of parameters in $n$, and the feature vectors exchanged by the nodes of GNN consists of only $O(\log n)$ bits. We also give logarithmic lower bounds for the feature vector length and the size of the neural networks, showing the (near)-optimality of our construction.

Generalization Bounds for Data-Driven Numerical Linear Algebra

Data-driven algorithms can adapt their internal structure or parameters to inputs from unknown application-specific distributions, by learning from a training sample of inputs. Several recent works have applied this approach to problems in numerical linear algebra, obtaining significant empirical gains in performance. However, no theoretical explanation for their success was known. In this work we prove generalization bounds for those algorithms, within the PAC-learning framework for data-driven algorithm selection proposed by Gupta and Roughgarden (SICOMP 2017). Our main results are closely matching upper and lower bounds on the fat shattering dimension of the learning-based low rank approximation algorithm of Indyk et al.~(NeurIPS 2019). Our techniques are general, and provide generalization bounds for many other recently proposed data-driven algorithms in numerical linear algebra, covering both sketching-based and multigrid-based methods. This considerably broadens the class of data-driven algorithms for which a PAC-learning analysis is available.

Triangle and Four Cycle Counting with Predictions in Graph Streams

We propose data-driven one-pass streaming algorithms for estimating the number of triangles and four cycles, two fundamental problems in graph analytics that are widely studied in the graph data stream literature. Recently, (Hsu 2018) and (Jiang 2020) applied machine learning techniques in other data stream problems, using a trained oracle that can predict certain properties of the stream elements to improve on prior "classical" algorithms that did not use oracles. In this paper, we explore the power of a "heavy edge" oracle in multiple graph edge streaming models. In the adjacency list model, we present a one-pass triangle counting algorithm improving upon the previous space upper bounds without such an oracle. In the arbitrary order model, we present algorithms for both triangle and four cycle estimation with fewer passes and the same space complexity as in previous algorithms, and we show several of these bounds are optimal. We analyze our algorithms under several noise models, showing that the algorithms perform well even when the oracle errs. Our methodology expands upon prior work on "classical" streaming algorithms, as previous multi-pass and random order streaming algorithms can be seen as special cases of our algorithms, where the first pass or random order was used to implement the heavy edge oracle. Lastly, our experiments demonstrate advantages of the proposed method compared to state-of-the-art streaming algorithms.

Targeted Supervised Contrastive Learning for Long-Tailed Recognition

Real-world data often exhibits long tail distributions with heavy class imbalance, where the majority classes can dominate the training process and alter the decision boundaries of the minority classes. Recently, researchers have investigated the potential of supervised contrastive learning for long-tailed recognition, and demonstrated that it provides a strong performance gain. In this paper, we show that while supervised contrastive learning can help improve performance, past baselines suffer from poor uniformity brought in by imbalanced data distribution. This poor uniformity manifests in samples from the minority class having poor separability in the feature space. To address this problem, we propose targeted supervised contrastive learning (TSC), which improves the uniformity of the feature distribution on the hypersphere. TSC first generates a set of targets uniformly distributed on a hypersphere. It then makes the features of different classes converge to these distinct and uniformly distributed targets during training. This forces all classes, including minority classes, to maintain a uniform distribution in the feature space, improves class boundaries, and provides better generalization even in the presence of long-tail data. Experiments on multiple datasets show that TSC achieves state-of-the-art performance on long-tailed recognition tasks.

Embeddings and labeling schemes for A*

A* is a classic and popular method for graphs search and path finding. It assumes the existence of a heuristic function $h(u,t)$ that estimates the shortest distance from any input node $u$ to the destination $t$. Traditionally, heuristics have been handcrafted by domain experts. However, over the last few years, there has been a growing interest in learning heuristic functions. Such learned heuristics estimate the distance between given nodes based on "features" of those nodes. In this paper we formalize and initiate the study of such feature-based heuristics. In particular, we consider heuristics induced by norm embeddings and distance labeling schemes, and provide lower bounds for the tradeoffs between the number of dimensions or bits used to represent each graph node, and the running time of the A* algorithm. We also show that, under natural assumptions, our lower bounds are almost optimal.