Neural networks (NNs), despite their success and wide adoption, still struggle to extrapolate out-of-distribution (OOD), i.e., to inputs that are not well-represented by their training dataset. Addressing the OOD generalization gap is crucial when models are deployed in environments significantly different from the training set, such as applying Graph Neural Networks (GNNs) trained on small graphs to large, real-world graphs. One promising approach for achieving robust OOD generalization is the framework of neural algorithmic alignment, which incorporates ideas from classical algorithms by designing neural architectures that resemble specific algorithmic paradigms (e.g. dynamic programming). The hope is that trained models of this form would have superior OOD capabilities, in much the same way that classical algorithms work for all instances. We rigorously analyze the role of algorithmic alignment in achieving OOD generalization, focusing on graph neural networks (GNNs) applied to the canonical shortest path problem. We prove that GNNs, trained to minimize a sparsity-regularized loss over a small set of shortest path instances, exactly implement the Bellman-Ford (BF) algorithm for shortest paths. In fact, if a GNN minimizes this loss within an error of $\epsilon$, it implements the BF algorithm with an error of $O(\epsilon)$. Consequently, despite limited training data, these GNNs are guaranteed to extrapolate to arbitrary shortest-path problems, including instances of any size. Our empirical results support our theory by showing that NNs trained by gradient descent are able to minimize this loss and extrapolate in practice.

In this work, we investigate the problem of learning distance functions within the query-based learning framework, where a learner is able to pose triplet queries of the form: ``Is $x_i$ closer to $x_j$ or $x_k$?'' We establish formal guarantees on the query complexity required to learn smooth, but otherwise general, distance functions under two notions of approximation: $\omega$-additive approximation and $(1 + \omega)$-multiplicative approximation. For the additive approximation, we propose a global method whose query complexity is quadratic in the size of a finite cover of the sample space. For the (stronger) multiplicative approximation, we introduce a method that combines global and local approaches, utilizing multiple Mahalanobis distance functions to capture local geometry. This method has a query complexity that scales quadratically with both the size of the cover and the ambient space dimension of the sample space.

In the realizable online setting, a learner is tasked with making predictions for a stream of instances, where the correct answer is revealed after each prediction. A learning rule is online consistent if its mistake rate eventually vanishes. The nearest neighbor rule (Fix and Hodges, 1951) is a fundamental prediction strategy, but it is only known to be consistent under strong statistical or geometric assumptions--the instances come i.i.d. or the label classes are well-separated. We prove online consistency for all measurable functions in doubling metric spaces under the mild assumption that the instances are generated by a process that is uniformly absolutely continuous with respect to a finite, upper doubling measure.

Labeling data via rules-of-thumb and minimal label supervision is central to Weak Supervision, a paradigm subsuming subareas of machine learning such as crowdsourced learning and semi-supervised ensemble learning. By using this labeled data to train modern machine learning methods, the cost of acquiring large amounts of hand labeled data can be ameliorated. Approaches to combining the rules-of-thumb falls into two camps, reflecting different ideologies of statistical estimation. The most common approach, exemplified by the Dawid-Skene model, is based on probabilistic modeling. The other, developed in the work of Balsubramani-Freund and others, is adversarial and game-theoretic. We provide a variety of statistical results for the adversarial approach under log-loss: we characterize the form of the solution, relate it to logistic regression, demonstrate consistency, and give rates of convergence. On the other hand, we find that probabilistic approaches for the same model class can fail to be consistent. Experimental results are provided to corroborate the theoretical results.

Linkage methods are among the most popular algorithms for hierarchical clustering. Despite their relevance the current knowledge regarding the quality of the clustering produced by these methods is limited. Here, we improve the currently available bounds on the maximum diameter of the clustering obtained by complete-link for metric spaces. One of our new bounds, in contrast to the existing ones, allows us to separate complete-link from single-link in terms of approximation for the diameter, which corroborates the common perception that the former is more suitable than the latter when the goal is producing compact clusters. We also show that our techniques can be employed to derive upper bounds on the cohesion of a class of linkage methods that includes the quite popular average-link.

We study an instance of online non-parametric classification in the realizable setting. In particular, we consider the classical 1-nearest neighbor algorithm, and show that it achieves sublinear regret - that is, a vanishing mistake rate - against dominated or smoothed adversaries in the realizable setting.

We present a general-purpose active learning scheme for data in metric spaces. The algorithm maintains a collection of neighborhoods of different sizes and uses label queries to identify those that have a strong bias towards one particular label; when two such neighborhoods intersect and have different labels, the region of overlap is treated as a ``known unknown'' and is a target of future active queries. We give label complexity bounds for this method that do not rely on assumptions about the data and we instantiate them in several cases of interest.

There has been some recent interest in detecting and addressing memorization of training data by deep neural networks. A formal framework for memorization in generative models, called "data-copying," was proposed by Meehan et. al. (2020). We build upon their work to show that their framework may fail to detect certain kinds of blatant memorization. Motivated by this and the theory of non-parametric methods, we provide an alternative definition of data-copying that applies more locally. We provide a method to detect data-copying, and provably show that it works with high probability when enough data is available. We also provide lower bounds that characterize the sample requirement for reliable detection.

Hyperdimensional computing (HDC) is a paradigm for data representation and learning originating in computational neuroscience. HDC represents data as high-dimensional, low-precision vectors which can be used for a variety of information processing tasks like learning or recall. The mapping to high-dimensional space is a fundamental problem in HDC, and existing methods encounter scalability issues when the input data itself is high-dimensional. In this work, we explore a family of streaming encoding techniques based on hashing. We show formally that these methods enjoy comparable guarantees on performance for learning applications while being substantially more efficient than existing alternatives. We validate these results experimentally on a popular high-dimensional classification problem and show that our approach easily scales to very large data sets.

We consider online $k$-means clustering where each new point is assigned to the nearest cluster center, after which the algorithm may update its centers. The loss incurred is the sum of squared distances from new points to their assigned cluster centers. The goal over a data stream $X$ is to achieve loss that is a constant factor of $L(X, OPT_k)$, the best possible loss using $k$ fixed points in hindsight. We propose a data parameter, $\Lambda(X)$, such that for any algorithm maintaining $O(k\text{poly}(\log n))$ centers at time $n$, there exists a data stream $X$ for which a loss of $\Omega(\Lambda(X))$ is inevitable. We then give a randomized algorithm that achieves clustering loss $O(\Lambda(X) + L(X, OPT_k))$. Our algorithm uses $O(k\text{poly}(\log n))$ memory and maintains $O(k\text{poly}(\log n))$ cluster centers. Our algorithm also enjoys a running time of $O(k\text{poly}(\log n))$ and is the first algorithm to achieve polynomial space and time complexity in this setting. It also is the first to have provable guarantees without making any assumptions on the input data.