Invariance-Preserving Localized Activation Functions for Graph Neural Networks

Graph signals are signals with an irregular structure that can be described by a graph. Graph neural networks (GNNs) are information processing architectures tailored to these graph signals and made of stacked layers that compose graph convolutional filters with nonlinear activation functions. Graph convolutions endow GNNs with invariance to permutations of the graph nodes' labels. In this paper, we consider the design of trainable nonlinear activation functions that take into consideration the structure of the graph. This is accomplished by using graph median filters and graph max filters, which mimic linear graph convolutions and are shown to retain the permutation invariance of GNNs. We also discuss modifications to the backpropagation algorithm necessary to train local activation functions. The advantages of localized activation function architectures are demonstrated in four numerical experiments: source localization on synthetic graphs, authorship attribution of 19th century novels, movie recommender systems and scientific article classification. In all cases, localized activation functions are shown to improve model capacity.Comment: Accepted at TS

Axiomatic Attribution for Deep Networks

We study the problem of attributing the prediction of a deep network to its input features, a problem previously studied by several other works. We identify two fundamental axioms---Sensitivity and Implementation Invariance that attribution methods ought to satisfy. We show that they are not satisfied by most known attribution methods, which we consider to be a fundamental weakness of those methods. We use the axioms to guide the design of a new attribution method called Integrated Gradients. Our method requires no modification to the original network and is extremely simple to implement; it just needs a few calls to the standard gradient operator. We apply this method to a couple of image models, a couple of text models and a chemistry model, demonstrating its ability to debug networks, to extract rules from a network, and to enable users to engage with models better

MeshCNN: A Network with an Edge

Polygonal meshes provide an efficient representation for 3D shapes. They explicitly capture both shape surface and topology, and leverage non-uniformity to represent large flat regions as well as sharp, intricate features. This non-uniformity and irregularity, however, inhibits mesh analysis efforts using neural networks that combine convolution and pooling operations. In this paper, we utilize the unique properties of the mesh for a direct analysis of 3D shapes using MeshCNN, a convolutional neural network designed specifically for triangular meshes. Analogous to classic CNNs, MeshCNN combines specialized convolution and pooling layers that operate on the mesh edges, by leveraging their intrinsic geodesic connections. Convolutions are applied on edges and the four edges of their incident triangles, and pooling is applied via an edge collapse operation that retains surface topology, thereby, generating new mesh connectivity for the subsequent convolutions. MeshCNN learns which edges to collapse, thus forming a task-driven process where the network exposes and expands the important features while discarding the redundant ones. We demonstrate the effectiveness of our task-driven pooling on various learning tasks applied to 3D meshes.Comment: For a two-minute explanation video see https://bit.ly/meshcnnvide

Machine Learning on Graphs: A Model and Comprehensive Taxonomy

There has been a surge of recent interest in learning representations for graph-structured data. Graph representation learning methods have generally fallen into three main categories, based on the availability of labeled data. The first, network embedding (such as shallow graph embedding or graph auto-encoders), focuses on learning unsupervised representations of relational structure. The second, graph regularized neural networks, leverages graphs to augment neural network losses with a regularization objective for semi-supervised learning. The third, graph neural networks, aims to learn differentiable functions over discrete topologies with arbitrary structure. However, despite the popularity of these areas there has been surprisingly little work on unifying the three paradigms. Here, we aim to bridge the gap between graph neural networks, network embedding and graph regularization models. We propose a comprehensive taxonomy of representation learning methods for graph-structured data, aiming to unify several disparate bodies of work. Specifically, we propose a Graph Encoder Decoder Model (GRAPHEDM), which generalizes popular algorithms for semi-supervised learning on graphs (e.g. GraphSage, Graph Convolutional Networks, Graph Attention Networks), and unsupervised learning of graph representations (e.g. DeepWalk, node2vec, etc) into a single consistent approach. To illustrate the generality of this approach, we fit over thirty existing methods into this framework. We believe that this unifying view both provides a solid foundation for understanding the intuition behind these methods, and enables future research in the area

A Comprehensive Survey on Graph Neural Networks

Deep learning has revolutionized many machine learning tasks in recent years, ranging from image classification and video processing to speech recognition and natural language understanding. The data in these tasks are typically represented in the Euclidean space. However, there is an increasing number of applications where data are generated from non-Euclidean domains and are represented as graphs with complex relationships and interdependency between objects. The complexity of graph data has imposed significant challenges on existing machine learning algorithms. Recently, many studies on extending deep learning approaches for graph data have emerged. In this survey, we provide a comprehensive overview of graph neural networks (GNNs) in data mining and machine learning fields. We propose a new taxonomy to divide the state-of-the-art graph neural networks into four categories, namely recurrent graph neural networks, convolutional graph neural networks, graph autoencoders, and spatial-temporal graph neural networks. We further discuss the applications of graph neural networks across various domains and summarize the open source codes, benchmark data sets, and model evaluation of graph neural networks. Finally, we propose potential research directions in this rapidly growing field.Comment: Minor revision (updated tables and references

Convolutional Neural Networks for Fast Approximation of Graph Edit Distance

Graph Edit Distance (GED) computation is a core operation of many widely-used graph applications, such as graph classification, graph matching, and graph similarity search. However, computing the exact GED between two graphs is NP-complete. Most current approximate algorithms are based on solving a combinatorial optimization problem, which involves complicated design and high time complexity. In this paper, we propose a novel end-to-end neural network based approach to GED approximation, aiming to alleviate the computational burden while preserving good performance. The proposed approach, named GSimCNN, turns GED computation into a learning problem. Each graph is considered as a set of nodes, represented by learnable embedding vectors. The GED computation is then considered as a two-set matching problem, where a higher matching score leads to a lower GED. A Convolutional Neural Network (CNN) based approach is proposed to tackle the set matching problem. We test our algorithm on three real graph datasets, and our model achieves significant performance enhancement against state-of-the-art approximate GED computation algorithms.Comment: arXiv admin note: text overlap with arXiv:1808.0568

Griffiths phases and the stretching of criticality in brain networks

Hallmarks of criticality, such as power-laws and scale invariance, have been empirically found in cortical networks and it has been conjectured that operating at criticality entails functional advantages, such as optimal computational capabilities, memory, and large dynamical ranges. As critical behavior requires a high degree of fine tuning to emerge, some type of self-tuning mechanism needs to be invoked. Here we show that, taking into account the complex hierarchical-modular architecture of cortical networks, the singular critical point is replaced by an extended critical-like region which corresponds --in the jargon of statistical mechanics-- to a Griffiths phase. Using computational and analytical approaches, we find Griffiths phases in synthetic hierarchical networks and also in empirical brain networks such as the human connectome and the caenorhabditis elegans one. Stretched critical regions, stemming from structural disorder, yield enhanced functionality in a generic way, facilitating the task of self-organizing, adaptive, and evolutionary mechanisms selecting for criticality.Comment: Final version. A misprint in Equation (2) was corrected. Supplementary Information include

Provably Powerful Graph Networks

Recently, the Weisfeiler-Lehman (WL) graph isomorphism test was used to measure the expressive power of graph neural networks (GNN). It was shown that the popular message passing GNN cannot distinguish between graphs that are indistinguishable by the 1-WL test (Morris et al. 2018; Xu et al. 2019). Unfortunately, many simple instances of graphs are indistinguishable by the 1-WL test. In search for more expressive graph learning models we build upon the recent k-order invariant and equivariant graph neural networks (Maron et al. 2019a,b) and present two results: First, we show that such k-order networks can distinguish between non-isomorphic graphs as good as the k-WL tests, which are provably stronger than the 1-WL test for k>2. This makes these models strictly stronger than message passing models. Unfortunately, the higher expressiveness of these models comes with a computational cost of processing high order tensors. Second, setting our goal at building a provably stronger, simple and scalable model we show that a reduced 2-order network containing just scaled identity operator, augmented with a single quadratic operation (matrix multiplication) has a provable 3-WL expressive power. Differently put, we suggest a simple model that interleaves applications of standard Multilayer-Perceptron (MLP) applied to the feature dimension and matrix multiplication. We validate this model by presenting state of the art results on popular graph classification and regression tasks. To the best of our knowledge, this is the first practical invariant/equivariant model with guaranteed 3-WL expressiveness, strictly stronger than message passing models

Inductive Representation Learning on Large Graphs

Low-dimensional embeddings of nodes in large graphs have proved extremely useful in a variety of prediction tasks, from content recommendation to identifying protein functions. However, most existing approaches require that all nodes in the graph are present during training of the embeddings; these previous approaches are inherently transductive and do not naturally generalize to unseen nodes. Here we present GraphSAGE, a general, inductive framework that leverages node feature information (e.g., text attributes) to efficiently generate node embeddings for previously unseen data. Instead of training individual embeddings for each node, we learn a function that generates embeddings by sampling and aggregating features from a node's local neighborhood. Our algorithm outperforms strong baselines on three inductive node-classification benchmarks: we classify the category of unseen nodes in evolving information graphs based on citation and Reddit post data, and we show that our algorithm generalizes to completely unseen graphs using a multi-graph dataset of protein-protein interactions.Comment: Published in NIPS 2017; version with full appendix and minor correction

Emulating malware authors for proactive protection using GANs over a distributed image visualization of dynamic file behavior

Malware authors have always been at an advantage of being able to adversarially test and augment their malicious code, before deploying the payload, using anti-malware products at their disposal. The anti-malware developers and threat experts, on the other hand, do not have such a privilege of tuning anti-malware products against zero-day attacks pro-actively. This allows the malware authors to being a step ahead of the anti-malware products, fundamentally biasing the cat and mouse game played by the two parties. In this paper, we propose a way that would enable machine learning based threat prevention models to bridge that gap by being able to tune against a deep generative adversarial network (GAN), which takes up the role of a malware author and generates new types of malware. The GAN is trained over a reversible distributed RGB image representation of known malware behaviors, encoding the sequence of API call ngrams and the corresponding term frequencies. The generated images represent synthetic malware that can be decoded back to the underlying API call sequence information. The image representation is not only demonstrated as a general technique of incorporating necessary priors for exploiting convolutional neural network architectures for generative or discriminative modeling, but also as a visualization method for easy manual software or malware categorization, by having individual API ngram information distributed across the image space. In addition, we also propose using smart-definitions for detecting malwares based on perceptual hashing of these images. Such hashes are potentially more effective than cryptographic hashes that do not carry any meaningful similarity metric, and hence, do not generalize well.Comment: 22 pages, 12 figures, 4 table