An Interpretable Graph Generative Model with Heterophily

Many models for graphs fall under the framework of edge-independent dot product models. These models output the probabilities of edges existing between all pairs of nodes, and the probability of a link between two nodes increases with the dot product of vectors associated with the nodes. Recent work has shown that these models are unable to capture key structures in real-world graphs, particularly heterophilous structures, wherein links occur between dissimilar nodes. We propose the first edge-independent graph generative model that is a) expressive enough to capture heterophily, b) produces nonnegative embeddings, which allow link predictions to be interpreted in terms of communities, and c) optimizes effectively on real-world graphs with gradient descent on a cross-entropy loss. Our theoretical results demonstrate the expressiveness of our model in its ability to exactly reconstruct a graph using a number of clusters that is linear in the maximum degree, along with its ability to capture both heterophily and homophily in the data. Further, our experiments demonstrate the effectiveness of our model for a variety of important application tasks such as multi-label clustering and link prediction.

On the Power of Edge Independent Graph Models

Why do many modern neural-network-based graph generative models fail to reproduce typical real-world network characteristics, such as high triangle density? In this work we study the limitations of edge independent random graph models, in which each edge is added to the graph independently with some probability. Such models include both the classic Erd\"{o}s-R\'{e}nyi and stochastic block models, as well as modern generative models such as NetGAN, variational graph autoencoders, and CELL. We prove that subject to a bounded overlap condition, which ensures that the model does not simply memorize a single graph, edge independent models are inherently limited in their ability to generate graphs with high triangle and other subgraph densities. Notably, such high densities are known to appear in real-world social networks and other graphs. We complement our negative results with a simple generative model that balances overlap and accuracy, performing comparably to more complex models in reconstructing many graph statistics.

Coresets for Classification -- Simplified and Strengthened

We give relative error coresets for training linear classifiers with a broad class of loss functions, including the logistic loss and hinge loss. Our construction achieves $(1\pm \epsilon)$ relative error with $\tilde O(d \cdot \mu_y(X)^2/\epsilon^2)$ points, where $\mu_y(X)$ is a natural complexity measure of the data matrix $X \in \mathbb{R}^{n \times d}$ and label vector $y \in \{-1,1\}^n$, introduced in by Munteanu et al. 2018. Our result is based on subsampling data points with probabilities proportional to their $\ell_1$ $Lewis$ $weights$. It significantly improves on existing theoretical bounds and performs well in practice, outperforming uniform subsampling along with other importance sampling methods. Our sampling distribution does not depend on the labels, so can be used for active learning. It also does not depend on the specific loss function, so a single coreset can be used in multiple training scenarios.

DeepWalking Backwards: From Embeddings Back to Graphs

Low-dimensional node embeddings play a key role in analyzing graph datasets. However, little work studies exactly what information is encoded by popular embedding methods, and how this information correlates with performance in downstream machine learning tasks. We tackle this question by studying whether embeddings can be inverted to (approximately) recover the graph used to generate them. Focusing on a variant of the popular DeepWalk method (Perozzi et al., 2014; Qiu et al., 2018), we present algorithms for accurate embedding inversion - i.e., from the low-dimensional embedding of a graph G, we can find a graph H with a very similar embedding. We perform numerous experiments on real-world networks, observing that significant information about G, such as specific edges and bulk properties like triangle density, is often lost in H. However, community structure is often preserved or even enhanced. Our findings are a step towards a more rigorous understanding of exactly what information embeddings encode about the input graph, and why this information is useful for learning tasks.

Faster Kernel Matrix Algebra via Density Estimation

We study fast algorithms for computing fundamental properties of a positive semidefinite kernel matrix $K \in \mathbb{R}^{n \times n}$ corresponding to $n$ points $x_1,\ldots,x_n \in \mathbb{R}^d$. In particular, we consider estimating the sum of kernel matrix entries, along with its top eigenvalue and eigenvector. We show that the sum of matrix entries can be estimated to $1+\epsilon$ relative error in time $sublinear$ in $n$ and linear in $d$ for many popular kernels, including the Gaussian, exponential, and rational quadratic kernels. For these kernels, we also show that the top eigenvalue (and an approximate eigenvector) can be approximated to $1+\epsilon$ relative error in time $subquadratic$ in $n$ and linear in $d$. Our algorithms represent significant advances in the best known runtimes for these problems. They leverage the positive definiteness of the kernel matrix, along with a recent line of work on efficient kernel density estimation.

Faster Kernel Interpolation for Gaussian Processes

A key challenge in scaling Gaussian Process (GP) regression to massive datasets is that exact inference requires computation with a dense n x n kernel matrix, where n is the number of data points. Significant work focuses on approximating the kernel matrix via interpolation using a smaller set of m inducing points. Structured kernel interpolation (SKI) is among the most scalable methods: by placing inducing points on a dense grid and using structured matrix algebra, SKI achieves per-iteration time of O(n + m log m) for approximate inference. This linear scaling in n enables inference for very large data sets; however the cost is per-iteration, which remains a limitation for extremely large n. We show that the SKI per-iteration time can be reduced to O(m log m) after a single O(n) time precomputation step by reframing SKI as solving a natural Bayesian linear regression problem with a fixed set of m compact basis functions. With per-iteration complexity independent of the dataset size n for a fixed grid, our method scales to truly massive data sets. We demonstrate speedups in practice for a wide range of m and n and apply the method to GP inference on a three-dimensional weather radar dataset with over 100 million points.

Intervention Efficient Algorithms for Approximate Learning of Causal Graphs

We study the problem of learning the causal relationships between a set of observed variables in the presence of latents, while minimizing the cost of interventions on the observed variables. We assume access to an undirected graph $G$ on the observed variables whose edges represent either all direct causal relationships or, less restrictively, a superset of causal relationships (identified, e.g., via conditional independence tests or a domain expert). Our goal is to recover the directions of all causal or ancestral relations in $G$, via a minimum cost set of interventions. It is known that constructing an exact minimum cost intervention set for an arbitrary graph $G$ is NP-hard. We further argue that, conditioned on the hardness of approximate graph coloring, no polynomial time algorithm can achieve an approximation factor better than $\Theta(\log n)$, where $n$ is the number of observed variables in $G$. To overcome this limitation, we introduce a bi-criteria approximation goal that lets us recover the directions of all but $\epsilon n^2$ edges in $G$, for some specified error parameter $\epsilon > 0$. Under this relaxed goal, we give polynomial time algorithms that achieve intervention cost within a small constant factor of the optimal. Our algorithms combine work on efficient intervention design and the design of low-cost separating set systems, with ideas from the literature on graph property testing.

Estimation of Shortest Path Covariance Matrices

We study the sample complexity of estimating the covariance matrix $\mathbf{\Sigma} \in \mathbb{R}^{d\times d}$ of a distribution $\mathcal D$ over $\mathbb{R}^d$ given independent samples, under the assumption that $\mathbf{\Sigma}$ is graph-structured. In particular, we focus on shortest path covariance matrices, where the covariance between any two measurements is determined by the shortest path distance in an underlying graph with $d$ nodes. Such matrices generalize Toeplitz and circulant covariance matrices and are widely applied in signal processing applications, where the covariance between two measurements depends on the (shortest path) distance between them in time or space. We focus on minimizing both the vector sample complexity: the number of samples drawn from $\mathcal{D}$ and the entry sample complexity: the number of entries read in each sample. The entry sample complexity corresponds to measurement equipment costs in signal processing applications. We give a very simple algorithm for estimating $\mathbf{\Sigma}$ up to spectral norm error $\epsilon \left\|\mathbf{\Sigma}\right\|_2$ using just $O(\sqrt{D})$ entry sample complexity and $\tilde O(r^2/\epsilon^2)$ vector sample complexity, where $D$ is the diameter of the underlying graph and $r \le d$ is the rank of $\mathbf{\Sigma}$. Our method is based on extending the widely applied idea of sparse rulers for Toeplitz covariance estimation to the graph setting. In the special case when $\mathbf{\Sigma}$ is a low-rank Toeplitz matrix, our result matches the state-of-the-art, with a far simpler proof. We also give an information theoretic lower bound matching our upper bound up to a factor $D$ and discuss some directions towards closing this gap.

Hutch++: Optimal Stochastic Trace Estimation

We study the problem of estimating the trace of a matrix $A$ that can only be accessed through matrix-vector multiplication. We introduce a new randomized algorithm, Hutch++, which computes a $(1 \pm \epsilon)$ approximation to $tr(A)$ for any positive semidefinite (PSD) $A$ using just $O(1/\epsilon)$ matrix-vector products. This improves on the ubiquitous Hutchinson's estimator, which requires $O(1/\epsilon^2)$ matrix-vector products. Our approach is based on a simple technique for reducing the variance of Hutchinson's estimator using a low-rank approximation step, and is easy to implement and analyze. Moreover, we prove that, up to a logarithmic factor, the complexity of Hutch++ is optimal amongst all matrix-vector query algorithms, even when queries can be chosen adaptively. We show that it significantly outperforms Hutchinson's method in experiments. While our theory requires $A$ to be positive semidefinite, empirical gains extend to applications involving non-PSD matrices, such as triangle estimation in networks.