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Weisfeiler and Lehman Go Topological: Message Passing Simplicial Networks

04 Mar 2021-arXiv: Learning-
Abstract: The pairwise interaction paradigm of graph machine learning has predominantly governed the modelling of relational systems. However, graphs alone cannot capture the multi-level interactions present in many complex systems and the expressive power of such schemes was proven to be limited. To overcome these limitations, we propose Message Passing Simplicial Networks (MPSNs), a class of models that perform message passing on simplicial complexes (SCs). To theoretically analyse the expressivity of our model we introduce a Simplicial Weisfeiler-Lehman (SWL) colouring procedure for distinguishing non-isomorphic SCs. We relate the power of SWL to the problem of distinguishing non-isomorphic graphs and show that SWL and MPSNs are strictly more powerful than the WL test and not less powerful than the 3-WL test. We deepen the analysis by comparing our model with traditional graph neural networks (GNNs) with ReLU activations in terms of the number of linear regions of the functions they can represent. We empirically support our theoretical claims by showing that MPSNs can distinguish challenging strongly regular graphs for which GNNs fail and, when equipped with orientation equivariant layers, they can improve classification accuracy in oriented SCs compared to a GNN baseline.

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17 results found

Open accessPosted Content
Abstract: Modeling complex systems and data using the language of graphs and networks has become an essential topic across a range of different disciplines. Arguably, this network-based perspective derives is success from the relative simplicity of graphs: A graph consists of nothing more than a set of vertices and a set of edges, describing relationships between pairs of such vertices. This simple combinatorial structure makes graphs interpretable and flexible modeling tools. The simplicity of graphs as system models, however, has been scrutinized in the literature recently. Specifically, it has been argued from a variety of different angles that there is a need for higher-order networks, which go beyond the paradigm of modeling pairwise relationships, as encapsulated by graphs. In this survey article we take stock of these recent developments. Our goals are to clarify (i) what higher-order networks are, (ii) why these are interesting objects of study, and (iii) how they can be used in applications.

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13 Citations

Open accessJournal ArticleDOI: 10.1016/J.SIGPRO.2021.108149
14 Jan 2021-Signal Processing
Abstract: In this tutorial, we provide a didactic treatment of the emerging topic of signal processing on higher-order networks. Drawing analogies from discrete and graph signal processing, we introduce the building blocks for processing data on simplicial complexes and hypergraphs, two common higher-order network abstractions that can incorporate polyadic relationships. We provide brief introductions to simplicial complexes and hypergraphs, with a special emphasis on the concepts needed for the processing of signals supported on these structures. Specifically, we discuss Fourier analysis, signal denoising, signal interpolation, node embeddings, and nonlinear processing through neural networks, using these two higher-order network models. In the context of simplicial complexes, we specifically focus on signal processing using the Hodge Laplacian matrix, a multi-relational operator that leverages the special structure of simplicial complexes and generalizes desirable properties of the Laplacian matrix in graph signal processing. For hypergraphs, we present both matrix and tensor representations, and discuss the trade-offs in adopting one or the other. We also highlight limitations and potential research avenues, both to inform practitioners and to motivate the contribution of new researchers to the area.

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Topics: Laplacian matrix (58%), Signal processing (53%), Signal (51%)

10 Citations

Open accessPosted Content
Cristian Bodnar1, Fabrizio Frasca2, Nina Otter3, Yu Guang Wang4  +3 moreInstitutions (4)
23 Jun 2021-arXiv: Learning
Abstract: Graph Neural Networks (GNNs) are limited in their expressive power, struggle with long-range interactions and lack a principled way to model higher-order structures. These problems can be attributed to the strong coupling between the computational graph and the input graph structure. The recently proposed Message Passing Simplicial Networks naturally decouple these elements by performing message passing on the clique complex of the graph. Nevertheless, these models are severely constrained by the rigid combinatorial structure of Simplicial Complexes (SCs). In this work, we extend recent theoretical results on SCs to regular Cell Complexes, topological objects that flexibly subsume SCs and graphs. We show that this generalisation provides a powerful set of graph ``lifting'' transformations, each leading to a unique hierarchical message passing procedure. The resulting methods, which we collectively call CW Networks (CWNs), are strictly more powerful than the WL test and, in certain cases, not less powerful than the 3-WL test. In particular, we demonstrate the effectiveness of one such scheme, based on rings, when applied to molecular graph problems. The proposed architecture benefits from provably larger expressivity than commonly used GNNs, principled modelling of higher-order signals and from compressing the distances between nodes. We demonstrate that our model achieves state-of-the-art results on a variety of molecular datasets.

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Topics: Clique complex (61%), Molecular graph (55%), Message passing (55%)

4 Citations

Open accessPosted Content
Abstract: We introduce a new approach to deep learning on 3D surfaces, based on the insight that a simple diffusion layer is highly effective for spatial communication. The resulting networks automatically generalize across different samplings and resolutions of a surface -- a basic property which is crucial for practical applications. Our networks can be discretized on various geometric representations such as triangle meshes or point clouds, and can even be trained on one representation then applied to another. We optimize the spatial support of diffusion as a continuous network parameter ranging from purely local to totally global, removing the burden of manually choosing neighborhood sizes. The only other ingredients in the method are a multi-layer perceptron applied independently at each point, and spatial gradient features to support directional filters. The resulting networks are simple, robust, and efficient. Here, we focus primarily on triangle mesh surfaces, and demonstrate state-of-the-art results for a variety of tasks including surface classification, segmentation, and non-rigid correspondence.

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Topics: Triangle mesh (57%), Point cloud (53%), Perceptron (53%) ... read more

4 Citations

Open accessPosted Content
Abstract: We present results on the number of linear regions of the functions that can be represented by artificial feedforward neural networks with maxout units. A rank-k maxout unit is a function computing the maximum of $k$ linear functions. For networks with a single layer of maxout units, the linear regions correspond to the upper vertices of a Minkowski sum of polytopes. We obtain face counting formulas in terms of the intersection posets of tropical hypersurfaces or the number of upper faces of partial Minkowski sums, along with explicit sharp upper bounds for the number of regions for any input dimension, any number of units, and any ranks, in the cases with and without biases. Based on these results we also obtain asymptotically sharp upper bounds for networks with multiple layers.

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Topics: Minkowski addition (55%), Rank (linear algebra) (51%), Polytope (51%) ... read more

2 Citations


62 results found

Open accessProceedings Article
Diederik P. Kingma1, Jimmy Ba2Institutions (2)
01 Jan 2015-
Abstract: We introduce Adam, an algorithm for first-order gradient-based optimization of stochastic objective functions, based on adaptive estimates of lower-order moments. The method is straightforward to implement, is computationally efficient, has little memory requirements, is invariant to diagonal rescaling of the gradients, and is well suited for problems that are large in terms of data and/or parameters. The method is also appropriate for non-stationary objectives and problems with very noisy and/or sparse gradients. The hyper-parameters have intuitive interpretations and typically require little tuning. Some connections to related algorithms, on which Adam was inspired, are discussed. We also analyze the theoretical convergence properties of the algorithm and provide a regret bound on the convergence rate that is comparable to the best known results under the online convex optimization framework. Empirical results demonstrate that Adam works well in practice and compares favorably to other stochastic optimization methods. Finally, we discuss AdaMax, a variant of Adam based on the infinity norm.

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Topics: Stochastic optimization (63%), Convex optimization (54%), Rate of convergence (52%) ... read more

78,539 Citations

Open accessProceedings Article
Sergey Ioffe1, Christian Szegedy1Institutions (1)
06 Jul 2015-
Abstract: Training Deep Neural Networks is complicated by the fact that the distribution of each layer's inputs changes during training, as the parameters of the previous layers change. This slows down the training by requiring lower learning rates and careful parameter initialization, and makes it notoriously hard to train models with saturating nonlinearities. We refer to this phenomenon as internal covariate shift, and address the problem by normalizing layer inputs. Our method draws its strength from making normalization a part of the model architecture and performing the normalization for each training mini-batch. Batch Normalization allows us to use much higher learning rates and be less careful about initialization, and in some cases eliminates the need for Dropout. Applied to a state-of-the-art image classification model, Batch Normalization achieves the same accuracy with 14 times fewer training steps, and beats the original model by a significant margin. Using an ensemble of batch-normalized networks, we improve upon the best published result on ImageNet classification: reaching 4.82% top-5 test error, exceeding the accuracy of human raters.

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23,723 Citations

Open accessBook
03 Dec 2001-
Topics: Algebraic topology (object) (77%), Combinatorial topology (69%), Computational topology (68%) ... read more

6,619 Citations

Open accessProceedings Article
Thomas Kipf1, Max Welling1Institutions (1)
09 Sep 2016-
Abstract: We present a scalable approach for semi-supervised learning on graph-structured data that is based on an efficient variant of convolutional neural networks which operate directly on graphs. We motivate the choice of our convolutional architecture via a localized first-order approximation of spectral graph convolutions. Our model scales linearly in the number of graph edges and learns hidden layer representations that encode both local graph structure and features of nodes. In a number of experiments on citation networks and on a knowledge graph dataset we demonstrate that our approach outperforms related methods by a significant margin.

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3,160 Citations

Open accessJournal ArticleDOI: 10.1109/TNN.2008.2005605
Franco Scarselli1, Marco Gori1, Ah Chung Tsoi2, Markus Hagenbuchner3  +1 moreInstitutions (3)
Abstract: Many underlying relationships among data in several areas of science and engineering, e.g., computer vision, molecular chemistry, molecular biology, pattern recognition, and data mining, can be represented in terms of graphs. In this paper, we propose a new neural network model, called graph neural network (GNN) model, that extends existing neural network methods for processing the data represented in graph domains. This GNN model, which can directly process most of the practically useful types of graphs, e.g., acyclic, cyclic, directed, and undirected, implements a function tau(G,n) isin IRm that maps a graph G and one of its nodes n into an m-dimensional Euclidean space. A supervised learning algorithm is derived to estimate the parameters of the proposed GNN model. The computational cost of the proposed algorithm is also considered. Some experimental results are shown to validate the proposed learning algorithm, and to demonstrate its generalization capabilities.

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Topics: Graph (abstract data type) (65%), Directed graph (62%), Moral graph (62%) ... read more

3,082 Citations

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