Kimon Fountoulakis

Aseem Baranwal, Kimon Fountoulakis, Aukosh Jagannath

Graph Convolutional Networks (GCNs) are one of the most popular architectures that are used to solve classification problems accompanied by graphical information. We present a rigorous theoretical understanding of the effects of graph convolutions in multi-layer networks. We study these effects through the node classification problem of a non-linearly separable Gaussian mixture model coupled with a stochastic block model. First, we show that a single graph convolution expands the regime of the distance between the means where multi-layer networks can classify the data by a factor of at least $1/\sqrt[4]{\mathbb{E}{\rm deg}}$, where $\mathbb{E}{\rm deg}$ denotes the expected degree of a node. Second, we show that with a slightly stronger graph density, two graph convolutions improve this factor to at least $1/\sqrt[4]{n}$, where $n$ is the number of nodes in the graph. Finally, we provide both theoretical and empirical insights into the performance of graph convolutions placed in different combinations among the layers of a network, concluding that the performance is mutually similar for all combinations of the placement. We present extensive experiments on both synthetic and real-world data that illustrate our results.

Kimon Fountoulakis, Dake He, Silvio Lattanzi et al.

The recent years we have seen the rise of graph neural networks for prediction tasks on graphs. One of the dominant architectures is graph attention due to its ability to make predictions using weighted edge features and not only node features. In this paper we analyze, theoretically and empirically, graph attention networks and their ability of correctly labelling nodes in a classic classification task. More specifically, we study the performance of graph attention on the classic contextual stochastic block model (CSBM). In CSBM the nodes and edge features are obtained from a mixture of Gaussians and the edges from a stochastic block model. We consider a general graph attention mechanism that takes random edge features as input to determine the attention coefficients. We study two cases, in the first one, when the edge features are noisy, we prove that the majority of the attention coefficients are up to a constant uniform. This allows us to prove that graph attention with edge features is not better than simple graph convolution for achieving perfect node classification. Second, we prove that when the edge features are clean graph attention can distinguish intra- from inter-edges and this makes graph attention better than classic graph convolution.

Artur Back de Luca, Kimon Fountoulakis

As state-of-the-art neural networks are deployed on reasoning and algorithmic tasks, exactness guarantees become increasingly important. However, high average-case accuracy can still mask inconsistent behaviors. This motivates exact certification, which asks for the smallest set of labeled examples needed to certify that a learned hypothesis equals the target. We show that while some hypotheses are easy to certify, even minimal overparametrization can make certification exponentially hard across several hypothesis classes. For threshold circuits of depth $\ge 2$, adding a single extra gate can force certificate sizes exponential in the input dimension. We show an analogous hardness result for log-precision Transformers with only constant architectural overhead. We also characterize approximate certification, showing that allowing only polynomially many mistakes still requires exponentially large certificates, whereas constant relative-error guarantees can hide exponentially many mistakes. Empirically, we study certification for constructed circuits and trained Transformers for recognizing binary addition. While the constructed circuits instantiate the exponential barrier for certification, the trained Transformer analysis shows that imperfect models can evade detection by large uniformly sampled certificate candidates.

Artur Back de Luca, Kimon Fountoulakis, Shenghao Yang

The growing interest in machine learning problems over graphs with additional node information such as texts, images, or labels has popularized methods that require the costly operation of processing the entire graph. Yet, little effort has been made to the development of fast local methods (i.e. without accessing the entire graph) that extract useful information from such data. To that end, we propose a study of local graph clustering using noisy node labels as a proxy for additional node information. In this setting, nodes receive initial binary labels based on cluster affiliation: 1 if they belong to the target cluster and 0 otherwise. Subsequently, a fraction of these labels is flipped. We investigate the benefits of incorporating noisy labels for local graph clustering. By constructing a weighted graph with such labels, we study the performance of graph diffusion-based local clustering method on both the original and the weighted graphs. From a theoretical perspective, we consider recovering an unknown target cluster with a single seed node in a random graph with independent noisy node labels. We provide sufficient conditions on the label noise under which, with high probability, using diffusion in the weighted graph yields a more accurate recovery of the target cluster. This approach proves more effective than using the given labels alone or using diffusion in the label-free original graph. Empirically, we show that reliable node labels can be obtained with just a few samples from an attributed graph. Moreover, utilizing these labels via diffusion in the weighted graph leads to significantly better local clustering performance across several real-world datasets, improving F1 scores by up to 13%.

Kimon Fountoulakis, David Martínez-Rubio

We study the degree-weighted work required to compute $\ell_1$-regularized PageRank using the standard one-gradient-per-iteration accelerated proximal-gradient method (FISTA). For non-accelerated local methods, the best known worst-case work scales as $\widetilde{O} ((αρ)^{-1})$, where $α$ is the teleportation parameter and $ρ$ is the $\ell_1$-regularization parameter. A natural question is whether FISTA can improve the dependence on $α$ from $1/α$ to $1/\sqrtα$ while preserving the $1/ρ$ locality scaling. The challenge is that acceleration can break locality by transiently activating nodes that are zero at optimality, thereby increasing the cost of gradient evaluations. We analyze FISTA on a slightly over-regularized objective and show that, under a checkable confinement condition, all spurious activations remain inside a boundary set $\mathcal{B}$. This yields a bound consisting of an accelerated $(ρ\sqrtα)^{-1}\log(α/\varepsilon)$ term plus a boundary overhead $\sqrt{vol(\mathcal{B})}/(ρα^{3/2})$. We provide graph-structural conditions that imply such confinement. Experiments on synthetic and real graphs show the resulting speedup and slowdown regimes under the degree-weighted work model.

Muhammad Fetrat Qharabagh, Artur Back de Luca, George Giapitzakis et al.

Understanding what graph neural networks can learn, especially their ability to learn to execute algorithms, remains a central theoretical challenge. In this work, we prove exact learnability results for graph algorithms under bounded-degree and finite-precision constraints. Our approach follows a two-step process. First, we train an ensemble of multi-layer perceptrons (MLPs) to execute the local instructions of a single node. Second, during inference, we use the trained MLP ensemble as the update function within a graph neural network (GNN). Leveraging Neural Tangent Kernel (NTK) theory, we show that local instructions can be learned from a small training set, enabling the complete graph algorithm to be executed during inference without error and with high probability. To illustrate the learning power of our setting, we establish a rigorous learnability result for the LOCAL model of distributed computation. We further demonstrate positive learnability results for widely studied algorithms such as message flooding, breadth-first and depth-first search, and Bellman-Ford.

Artur Back de Luca, Kimon Fountoulakis

The execution of graph algorithms using neural networks has recently attracted significant interest due to promising empirical progress. This motivates further understanding of how neural networks can replicate reasoning steps with relational data. In this work, we study the ability of transformer networks to simulate algorithms on graphs from a theoretical perspective. The architecture we use is a looped transformer with extra attention heads that interact with the graph. We prove by construction that this architecture can simulate individual algorithms such as Dijkstra's shortest path, Breadth- and Depth-First Search, and Kosaraju's strongly connected components, as well as multiple algorithms simultaneously. The number of parameters in the networks does not increase with the input graph size, which implies that the networks can simulate the above algorithms for any graph. Despite this property, we show a limit to simulation in our solution due to finite precision. Finally, we show a Turing Completeness result with constant width when the extra attention heads are utilized.

Muhammad Fetrat Qharabagh, Mohammadreza Ghofrani, Kimon Fountoulakis

Counting is a fundamental operation for various real-world visual tasks, requiring both object recognition and robust counting capabilities. Despite their advanced visual perception, large vision-language models (LVLMs) are known to struggle with counting tasks. In this work, we evaluate the performance of several recent LVLMs on visual counting tasks across multiple counting and vision datasets. We observe that while their performance may be less prone to error for small numbers of objects, they exhibit significant weaknesses as the number of objects increases. To alleviate this issue, we propose a simple yet effective baseline method that enhances LVLMs' counting ability for large numbers of objects using a divide-and-conquer approach. Our method decomposes counting problems into sub-tasks. Moreover, it incorporates a mechanism to prevent objects from being split during division, which could otherwise lead to repetitive counting -- a common issue in a naive divide-and-conquer implementation. We demonstrate the effectiveness of this approach across various datasets and benchmarks, establishing it as a valuable reference for evaluating future solutions.

George Giapitzakis, Kimon Fountoulakis, Eshaan Nichani et al.

Semiautomata form a rich class of sequence-processing algorithms with applications in natural language processing, robotics, computational biology, and data mining. We establish the first Statistical Query hardness result for semiautomata under the uniform distribution over input words and initial states. We show that Statistical Query hardness can be established when both the alphabet size and input length are polynomial in the number of states. Unlike the case of deterministic finite automata, where hardness typically arises through the hardness of the language they recognize (e.g., parity), our result is derived solely from the internal state-transition structure of semiautomata. Our analysis reduces the task of distinguishing the final states of two semiautomata to studying the behavior of a random walk on the group $S_{N} \times S_{N}$. By applying tools from Fourier analysis and the representation theory of the symmetric group, we obtain tight spectral gap bounds, demonstrating that after a polynomial number of steps in the number of states, distinct semiautomata become nearly uncorrelated, yielding the desired hardness result.

Artur Back de Luca, George Giapitzakis, Kimon Fountoulakis

Neural networks are known for their ability to approximate smooth functions, yet they fail to generalize perfectly to unseen inputs when trained on discrete operations. Such operations lie at the heart of algorithmic tasks such as arithmetic, which is often used as a test bed for algorithmic execution in neural networks. In this work, we ask: can neural networks learn to execute binary-encoded algorithmic instructions exactly? We use the Neural Tangent Kernel (NTK) framework to study the training dynamics of two-layer fully connected networks in the infinite-width limit and show how a sufficiently large ensemble of such models can be trained to execute exactly, with high probability, four fundamental tasks: binary permutations, binary addition, binary multiplication, and Subtract and Branch if Negative (SBN) instructions. Since SBN is Turing-complete, our framework extends to computable functions. We show how this can be efficiently achieved using only logarithmically many training data. Our approach relies on two techniques: structuring the training data to isolate bit-level rules, and controlling correlations in the NTK regime to align model predictions with the target algorithmic executions.

Robert Wang, Aseem Baranwal, Kimon Fountoulakis

Machine learning for node classification on graphs is a prominent area driven by applications such as recommendation systems. State-of-the-art models often use multiple graph convolutions on the data, as empirical evidence suggests they can enhance performance. However, it has been shown empirically and theoretically, that too many graph convolutions can degrade performance significantly, a phenomenon known as oversmoothing. In this paper, we provide a rigorous theoretical analysis, based on the two-class contextual stochastic block model (CSBM), of the performance of vanilla graph convolution from which we remove the principal eigenvector to avoid oversmoothing. We perform a spectral analysis for $k$ rounds of corrected graph convolutions, and we provide results for partial and exact classification. For partial classification, we show that each round of convolution can reduce the misclassification error exponentially up to a saturation level, after which performance does not worsen. We also extend this analysis to the multi-class setting with features distributed according to a Gaussian mixture model. For exact classification, we show that the separability threshold can be improved exponentially up to $O({\log{n}}/{\log\log{n}})$ corrected convolutions.

Aseem Baranwal, Kimon Fountoulakis, Aukosh Jagannath

We study the node classification problem on feature-decorated graphs in the sparse setting, i.e., when the expected degree of a node is $O(1)$ in the number of nodes, in the fixed-dimensional asymptotic regime, i.e., the dimension of the feature data is fixed while the number of nodes is large. Such graphs are typically known to be locally tree-like. We introduce a notion of Bayes optimality for node classification tasks, called asymptotic local Bayes optimality, and compute the optimal classifier according to this criterion for a fairly general statistical data model with arbitrary distributions of the node features and edge connectivity. The optimal classifier is implementable using a message-passing graph neural network architecture. We then compute the generalization error of this classifier and compare its performance against existing learning methods theoretically on a well-studied statistical model with naturally identifiable signal-to-noise ratios (SNRs) in the data. We find that the optimal message-passing architecture interpolates between a standard MLP in the regime of low graph signal and a typical convolution in the regime of high graph signal. Furthermore, we prove a corresponding non-asymptotic result.

Kimon Fountoulakis, Amit Levi, Shenghao Yang et al.

Graph-based learning is a rapidly growing sub-field of machine learning with applications in social networks, citation networks, and bioinformatics. One of the most popular models is graph attention networks. They were introduced to allow a node to aggregate information from features of neighbor nodes in a non-uniform way, in contrast to simple graph convolution which does not distinguish the neighbors of a node. In this paper, we theoretically study the behaviour of graph attention networks. We prove multiple results on the performance of the graph attention mechanism for the problem of node classification for a contextual stochastic block model. Here, the node features are obtained from a mixture of Gaussians and the edges from a stochastic block model. We show that in an "easy" regime, where the distance between the means of the Gaussians is large enough, graph attention is able to distinguish inter-class from intra-class edges. Thus it maintains the weights of important edges and significantly reduces the weights of unimportant edges. Consequently, we show that this implies perfect node classification. In the "hard" regime, we show that every attention mechanism fails to distinguish intra-class from inter-class edges. In addition, we show that graph attention convolution cannot (almost) perfectly classify the nodes even if intra-class edges could be separated from inter-class edges. Beyond perfect node classification, we provide a positive result on graph attention's robustness against structural noise in the graph. In particular, our robustness result implies that graph attention can be strictly better than both the simple graph convolution and the best linear classifier of node features. We evaluate our theoretical results on synthetic and real-world data.

Kimon Fountoulakis, Pan Li, Shenghao Yang

Recently, hypergraphs have attracted a lot of attention due to their ability to capture complex relations among entities. The insurgence of hypergraphs has resulted in data of increasing size and complexity that exhibit interesting small-scale and local structure, e.g., small-scale communities and localized node-ranking around a given set of seed nodes. Popular and principled ways to capture the local structure are the local hypergraph clustering problem and related seed set expansion problem. In this work, we propose the first local diffusion method that achieves edge-size-independent Cheeger-type guarantee for the problem of local hypergraph clustering while applying to a rich class of higher-order relations that covers many previously studied special cases. Our method is based on a primal-dual optimization formulation where the primal problem has a natural network flow interpretation, and the dual problem has a cut-based interpretation using the $\ell_2$-norm penalty on associated cut-costs. We demonstrate the new technique is significantly better than state-of-the-art methods on both synthetic and real-world data.

Aseem Baranwal, Kimon Fountoulakis, Aukosh Jagannath

Recently there has been increased interest in semi-supervised classification in the presence of graphical information. A new class of learning models has emerged that relies, at its most basic level, on classifying the data after first applying a graph convolution. To understand the merits of this approach, we study the classification of a mixture of Gaussians, where the data corresponds to the node attributes of a stochastic block model. We show that graph convolution extends the regime in which the data is linearly separable by a factor of roughly $1/\sqrt{D}$, where $D$ is the expected degree of a node, as compared to the mixture model data on its own. Furthermore, we find that the linear classifier obtained by minimizing the cross-entropy loss after the graph convolution generalizes to out-of-distribution data where the unseen data can have different intra- and inter-class edge probabilities from the training data.

Kimon Fountoulakis, Di Wang, Shenghao Yang

Local graph clustering and the closely related seed set expansion problem are primitives on graphs that are central to a wide range of analytic and learning tasks such as local clustering, community detection, nodes ranking and feature inference. Prior work on local graph clustering mostly falls into two categories with numerical and combinatorial roots respectively. In this work, we draw inspiration from both fields and propose a family of convex optimization formulations based on the idea of diffusion with p-norm network flow for $p\in (1,\infty)$. In the context of local clustering, we characterize the optimal solutions for these optimization problems and show their usefulness in finding low conductance cuts around input seed set. In particular, we achieve quadratic approximation of conductance in the case of $p=2$ similar to the Cheeger-type bounds of spectral methods, constant factor approximation when $p\rightarrow\infty$ similar to max-flow based methods, and a smooth transition for general $p$ values in between. Thus, our optimization formulation can be viewed as bridging the numerical and combinatorial approaches, and we can achieve the best of both worlds in terms of speed and noise robustness. We show that the proposed problem can be solved in strongly local running time for $p\ge 2$ and conduct empirical evaluations on both synthetic and real-world graphs to illustrate our approach compares favorably with existing methods.

Wooseok Ha, Kimon Fountoulakis, Michael W. Mahoney

Local graph clustering methods aim to find small clusters in very large graphs. These methods take as input a graph and a seed node, and they return as output a good cluster in a running time that depends on the size of the output cluster but that is independent of the size of the input graph. In this paper, we adopt a statistical perspective on local graph clustering, and we analyze the performance of the l1-regularized PageRank method~(Fountoulakis et. al.) for the recovery of a single target cluster, given a seed node inside the cluster. Assuming the target cluster has been generated by a random model, we present two results. In the first, we show that the optimal support of l1-regularized PageRank recovers the full target cluster, with bounded false positives. In the second, we show that if the seed node is connected solely to the target cluster then the optimal support of l1-regularized PageRank recovers exactly the target cluster. We also show empirically that l1-regularized PageRank has a state-of-the-art performance on many real graphs, demonstrating the superiority of the method. From a computational perspective, we show that the solution path of l1-regularized PageRank is monotonic. This allows for the application of the forward stagewise algorithm, which approximates the solution path in running time that does not depend on the size of the whole graph. Finally, we show that l1-regularized PageRank and approximate personalized PageRank (APPR), another very popular method for local graph clustering, are equivalent in the sense that we can lower and upper bound the output of one with the output of the other. Based on this relation, we establish for APPR similar results to those we establish for l1-regularized PageRank.

Aditya Devarakonda, Kimon Fountoulakis, James Demmel et al.

Parallel computing has played an important role in speeding up convex optimization methods for big data analytics and large-scale machine learning (ML). However, the scalability of these optimization methods is inhibited by the cost of communicating and synchronizing processors in a parallel setting. Iterative ML methods are particularly sensitive to communication cost since they often require communication every iteration. In this work, we extend well-known techniques from Communication-Avoiding Krylov subspace methods to first-order, block coordinate descent methods for Support Vector Machines and Proximal Least-Squares problems. Our Synchronization-Avoiding (SA) variants reduce the latency cost by a tunable factor of $s$ at the expense of a factor of $s$ increase in flops and bandwidth costs. We show that the SA-variants are numerically stable and can attain large speedups of up to $5.1\times$ on a Cray XC30 supercomputer.

Evgeniy Faerman, Felix Borutta, Kimon Fountoulakis et al.

In this work we propose Lasagne, a methodology to learn locality and structure aware graph node embeddings in an unsupervised way. In particular, we show that the performance of existing random-walk based approaches depends strongly on the structural properties of the graph, e.g., the size of the graph, whether the graph has a flat or upward-sloping Network Community Profile (NCP), whether the graph is expander-like, whether the classes of interest are more k-core-like or more peripheral, etc. For larger graphs with flat NCPs that are strongly expander-like, existing methods lead to random walks that expand rapidly, touching many dissimilar nodes, thereby leading to lower-quality vector representations that are less useful for downstream tasks. Rather than relying on global random walks or neighbors within fixed hop distances, Lasagne exploits strongly local Approximate Personalized PageRank stationary distributions to more precisely engineer local information into node embeddings. This leads, in particular, to more meaningful and more useful vector representations of nodes in poorly-structured graphs. We show that Lasagne leads to significant improvement in downstream multi-label classification for larger graphs with flat NCPs, that it is comparable for smaller graphs with upward-sloping NCPs, and that is comparable to existing methods for link prediction tasks.

Di Wang, Kimon Fountoulakis, Monika Henzinger et al.

Diffusions and related random walk procedures are of central importance in many areas of machine learning, data analysis, and applied mathematics. Because they spread mass agnostically at each step in an iterative manner, they can sometimes spread mass "too aggressively," thereby failing to find the "right" clusters. We introduce a novel Capacity Releasing Diffusion (CRD) Process, which is both faster and stays more local than the classical spectral diffusion process. As an application, we use our CRD Process to develop an improved local algorithm for graph clustering. Our local graph clustering method can find local clusters in a model of clustering where one begins the CRD Process in a cluster whose vertices are connected better internally than externally by an $O(\log^2 n)$ factor, where $n$ is the number of nodes in the cluster. Thus, our CRD Process is the first local graph clustering algorithm that is not subject to the well-known quadratic Cheeger barrier. Our result requires a certain smoothness condition, which we expect to be an artifact of our analysis. Our empirical evaluation demonstrates improved results, in particular for realistic social graphs where there are moderately good---but not very good---clusters.

Kimon Fountoulakis, Abhisek Kundu, Eugenia-Maria Kontopoulou et al.

We present and analyze a simple, two-step algorithm to approximate the optimal solution of the sparse PCA problem. Our approach first solves a L1 penalized version of the NP-hard sparse PCA optimization problem and then uses a randomized rounding strategy to sparsify the resulting dense solution. Our main theoretical result guarantees an additive error approximation and provides a tradeoff between sparsity and accuracy. Our experimental evaluation indicates that our approach is competitive in practice, even compared to state-of-the-art toolboxes such as Spasm.