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We introduce a simple and fast method for comparing graphs of different sizes. Existing approaches are often either limited to comparing graphs with the same number of vertices or are computationally unscalable. We propose the Embedded Laplacian Distance (ELD) for comparing graphs of potentially vastly different sizes. Our approach first projects the graphs onto a common, low-dimensional Laplacian embedding space that respects graphical structure. This reduces the problem to that of comparing point clouds in a Euclidean space. A distance can then be computed efficiently via a natural sliced Wasserstein approach. We show that the ELD is a pseudo-metric and is invariant under graph isomorphism. We provide intuitive interpretations of the ELD using tools from spectral graph theory. We test the efficacy of the ELD approach extensively on both simulated and real data. Results obtained are excellent.

Federated learning (FL) is vulnerable to heterogeneously distributed data, since a common global model in FL may not adapt to the heterogeneous data distribution of each user. To counter this issue, personalized FL (PFL) was proposed to produce dedicated local models for each individual user. However, PFL is far from its maturity, because existing PFL solutions either demonstrate unsatisfactory generalization towards different model architectures or cost enormous extra computation and memory. In this work, we propose federated learning with personalized sparse mask (FedSpa), a novel PFL scheme that employs personalized sparse masks to customize sparse local models on the edge. Instead of training an intact (or dense) PFL model, FedSpa only maintains a fixed number of active parameters throughout training (aka sparse-to-sparse training), which enables users' models to achieve personalization with cheap communication, computation, and memory cost. We theoretically show that the iterates obtained by FedSpa converge to the local minimizer of the formulated SPFL problem at rate of $\mathcal{O}(\frac{1}{\sqrt{T}})$. Comprehensive experiments demonstrate that FedSpa significantly saves communication and computation costs, while simultaneously achieves higher model accuracy and faster convergence speed against several state-of-the-art PFL methods.

This work investigates the use of neural networks admitting high-order derivatives for modeling dynamic variations of smooth implicit surfaces. For this purpose, it extends the representation of differentiable neural implicit surfaces to higher dimensions, which opens up mechanisms that allow to exploit geometric transformations in many settings, from animation and surface evolution to shape morphing and design galleries. The problem is modeled by a $k$-parameter family of surfaces $S_c$, specified as a neural network function $f : \mathbb{R}^3 \times \mathbb{R}^k \rightarrow \mathbb{R}$, where $S_c$ is the zero-level set of the implicit function $f(\cdot, c) : \mathbb{R}^3 \rightarrow \mathbb{R} $, with $c \in \mathbb{R}^k$, with variations induced by the control variable $c$. In that context, restricted to each coordinate of $\mathbb{R}^k$, the underlying representation is a neural homotopy which is the solution of a general partial differential equation.

We introduce a neural implicit framework that bridges discrete differential geometry of triangle meshes and continuous differential geometry of neural implicit surfaces. It exploits the differentiable properties of neural networks and the discrete geometry of triangle meshes to approximate them as the zero-level sets of neural implicit functions. To train a neural implicit function, we propose a loss function that allows terms with high-order derivatives, such as the alignment between the principal directions, to learn more geometric details. During training, we consider a non-uniform sampling strategy based on the discrete curvatures of the triangle mesh to access points with more geometric details. This sampling implies faster learning while preserving geometric accuracy. We present the analytical differential geometry formulas for neural surfaces, such as normal vectors and curvatures. We use them to render the surfaces using sphere tracing. Additionally, we propose a network optimization based on singular value decomposition to reduce the number of parameters.

This paper introduces a new model to learn graph neural networks equivariant to rotations, translations, reflections and permutations called E(n)-Equivariant Graph Neural Networks (EGNNs). In contrast with existing methods, our work does not require computationally expensive higher-order representations in intermediate layers while it still achieves competitive or better performance. In addition, whereas existing methods are limited to equivariance on 3 dimensional spaces, our model is easily scaled to higher-dimensional spaces. We demonstrate the effectiveness of our method on dynamical systems modelling, representation learning in graph autoencoders and predicting molecular properties.

Graph neural networks (GNNs) are typically applied to static graphs that are assumed to be known upfront. This static input structure is often informed purely by insight of the machine learning practitioner, and might not be optimal for the actual task the GNN is solving. In absence of reliable domain expertise, one might resort to inferring the latent graph structure, which is often difficult due to the vast search space of possible graphs. Here we introduce Pointer Graph Networks (PGNs) which augment sets or graphs with additional inferred edges for improved model generalisation ability. PGNs allow each node to dynamically point to another node, followed by message passing over these pointers. The sparsity of this adaptable graph structure makes learning tractable while still being sufficiently expressive to simulate complex algorithms. Critically, the pointing mechanism is directly supervised to model long-term sequences of operations on classical data structures, incorporating useful structural inductive biases from theoretical computer science. Qualitatively, we demonstrate that PGNs can learn parallelisable variants of pointer-based data structures, namely disjoint set unions and link/cut trees. PGNs generalise out-of-distribution to 5x larger test inputs on dynamic graph connectivity tasks, outperforming unrestricted GNNs and Deep Sets.

Graph Neural Networks (GNN) come in many flavors, but should always be either invariant (permutation of the nodes of the input graph does not affect the output) or equivariant (permutation of the input permutes the output). In this paper, we consider a specific class of invariant and equivariant networks, for which we prove new universality theorems. More precisely, we consider networks with a single hidden layer, obtained by summing channels formed by applying an equivariant linear operator, a pointwise non-linearity and either an invariant or equivariant linear operator. Recently, Maron et al. (2019) showed that by allowing higher-order tensorization inside the network, universal invariant GNNs can be obtained. As a first contribution, we propose an alternative proof of this result, which relies on the Stone-Weierstrass theorem for algebra of real-valued functions. Our main contribution is then an extension of this result to the equivariant case, which appears in many practical applications but has been less studied from a theoretical point of view. The proof relies on a new generalized Stone-Weierstrass theorem for algebra of equivariant functions, which is of independent interest. Finally, unlike many previous settings that consider a fixed number of nodes, our results show that a GNN defined by a single set of parameters can approximate uniformly well a function defined on graphs of varying size.

Inferencing with network data necessitates the mapping of its nodes into a vector space, where the relationships are preserved. However, with multi-layered networks, where multiple types of relationships exist for the same set of nodes, it is crucial to exploit the information shared between layers, in addition to the distinct aspects of each layer. In this paper, we propose a novel approach that first obtains node embeddings in all layers jointly via DeepWalk on a \textit{supra} graph, which allows interactions between layers, and then fine-tunes the embeddings to encourage cohesive structure in the latent space. With empirical studies in node classification, link prediction and multi-layered community detection, we show that the proposed approach outperforms existing single- and multi-layered network embedding algorithms on several benchmarks. In addition to effectively scaling to a large number of layers (tested up to $37$), our approach consistently produces highly modular community structure, even when compared to methods that directly optimize for the modularity function.

Graphs, which describe pairwise relations between objects, are essential representations of many real-world data such as social networks. In recent years, graph neural networks, which extend the neural network models to graph data, have attracted increasing attention. Graph neural networks have been applied to advance many different graph related tasks such as reasoning dynamics of the physical system, graph classification, and node classification. Most of the existing graph neural network models have been designed for static graphs, while many real-world graphs are inherently dynamic. For example, social networks are naturally evolving as new users joining and new relations being created. Current graph neural network models cannot utilize the dynamic information in dynamic graphs. However, the dynamic information has been proven to enhance the performance of many graph analytical tasks such as community detection and link prediction. Hence, it is necessary to design dedicated graph neural networks for dynamic graphs. In this paper, we propose DGNN, a new {\bf D}ynamic {\bf G}raph {\bf N}eural {\bf N}etwork model, which can model the dynamic information as the graph evolving. In particular, the proposed framework can keep updating node information by capturing the sequential information of edges, the time intervals between edges and information propagation coherently. Experimental results on various dynamic graphs demonstrate the effectiveness of the proposed framework.

We introduce a new neural architecture to learn the conditional probability of an output sequence with elements that are discrete tokens corresponding to positions in an input sequence. Such problems cannot be trivially addressed by existent approaches such as sequence-to-sequence and Neural Turing Machines, because the number of target classes in each step of the output depends on the length of the input, which is variable. Problems such as sorting variable sized sequences, and various combinatorial optimization problems belong to this class. Our model solves the problem of variable size output dictionaries using a recently proposed mechanism of neural attention. It differs from the previous attention attempts in that, instead of using attention to blend hidden units of an encoder to a context vector at each decoder step, it uses attention as a pointer to select a member of the input sequence as the output. We call this architecture a Pointer Net (Ptr-Net). We show Ptr-Nets can be used to learn approximate solutions to three challenging geometric problems -- finding planar convex hulls, computing Delaunay triangulations, and the planar Travelling Salesman Problem -- using training examples alone. Ptr-Nets not only improve over sequence-to-sequence with input attention, but also allow us to generalize to variable size output dictionaries. We show that the learnt models generalize beyond the maximum lengths they were trained on. We hope our results on these tasks will encourage a broader exploration of neural learning for discrete problems.