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Title: Graph Classification with Geometric Scattering

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One of the most notable contributions of deep learning is the application of convolutional neural networks (ConvNets) to structured signal classification, and in particular image classification.
Beyond their impressive performances in supervised learning, the structure of such networks inspired the development of deep filter banks referred to as scattering transforms.
These transforms apply a cascade of wavelet transforms and complex modulus operators to extract features that are invariant to group operations and stable to deformations.
Furthermore, ConvNets inspired recent advances in geometric deep learning, which aim to generalize these networks to graph data by applying notions from graph signal processing to learn deep graph filter cascades.
We further advance these lines of research by proposing a geometric scattering transform using graph wavelets defined in terms of random walks on the graph.
We demonstrate the utility of features extracted with this designed deep filter bank in graph classification of biochemistry and social network data (incl. state of the art results in the latter case), and in data exploration, where they enable inference of EC exchange preferences in enzyme evolution.
Over the past decade, numerous examples have established that deep neural networks (i.e., cascades of linear operations and simple nonlinearities) typically outperform traditional "shallow" models in various modern machine learning applications, especially given the increasing Big Data availability nowadays.
Perhaps the most well known example of the advantages of deep networks is in computer vision, where the utilization of 2D convolutions enable network designs that learn cascades of convolutional filters, which have several advantages over fully connected network architectures, both computationally and conceptually.
Indeed, in terms of supervised learning, convolutional neural networks (ConvNets) hold the current state of the art in image classification, and have become the standard machine learning approach towards processing big structured-signal data, including audio and video processing.
See, e.g., Goodfellow et al. (2016, Chapter 9) for a detailed discussion.Beyond their performances when applied to specific tasks, pretrained ConvNet layers have been explored as image feature extractors by freezing the first few pretrained convolutional layers and then retraining only the last few layers for specific datasets or applications (e.g., BID47 BID33 .
Such transfer learning approaches provide evidence that suitably constructed deep filter banks should be able to extract task-agnostic semantic information from structured data, and in some sense mimic the operation of human visual and auditory cortices, thus supporting the neural terminology in deep learning.
An alternative approach towards such universal feature extraction was presented in BID28 , where a deep filter bank, known as the scattering transform, is designed, rather than trained, based on predetermined families of distruptive patterns that should be eliminated to extract informative representations.
The scattering transform is constructed as a cascade of linear wavelet transforms and nonlinear complex modulus operations that provides features with guaranteed invariance to a predetermined Lie group of operations such as rotations, translations, or scaling.
Further, it also provides Lipschitz stability to small diffeomorphisms of the inputted signal.
Scattering features have been shown to be effective in several audio (e.g., BID6 BID0 BID27 and image (e.g., BID7 BID40 BID34 processing applications, and their advantages over learned features are especially relevant in applications with relatively low data availability, such as quantum chemistry (e.g., BID15 BID35 .Following
the recent interest in geometric deep learning approaches for processing graph-structured data (see, for example, BID4 and references therein), we present here a generalization of the scattering transform from Euclidean domains to graphs. Similar to
the Euclidean case, our construction is based on a cascade of bandpass filters, defined in this case using graph signal processing BID38 notions, and complex moduli, which in this case take the form of absolute values (see Sec. 3). While several
choices of filter banks could generally be used with the proposed cascade, we focus here on graph wavelet filters defined by lazy random walks (see Sec. 2). These wavelet
filters are also closely related to diffusion geometry and related notions of geometric harmonic analysis, e.g. the diffusion maps algorithm of BID10 and the associated diffusion wavelets of BID11 . Therefore, we
call the constructed cascade geometric scattering, which also follows the same terminology from geometric deep learning.We note that similar attempts at generalizing the scattering transform to graphs have been presented in BID9 as well as BID49 and BID17 . The latter two
works are most closely related to the present paper. In them, the authors
focus on theoretical properties of the proposed graph scattering transforms, and show that such transforms are invariant to graph isomorphism. The geometric scattering
transform that we define here also possesses the same invariance property, and we expect similar stability properties to hold for the proposed construction as well. However, in this paper we
focus mainly on the practical applicability of geometric scattering transforms for graph-structured data analysis, with particular emphasis on the task of graph classification, which has received much attention recently in geometric deep learning (see Sec. 4) In supervised graph classification problems one is given a training database of graph/label pairs DISPLAYFORM0 ⊂ G × Y sampled from a set of potential graphs G and potential labels Y. The goal is to use the training data to learn a model f : G → Y that associates to any graph G ∈ G a label y = f (G) ∈ Y. These types of databases arise in biochemistry, in which the graphs may be molecules and the labels some property of the molecule (e.g., its toxicity), as well as in various types of social network databases. Until recently, most approaches
were kernel based methods, in which the model f was selected from the reproducing kernel Hilbert space generated by a kernel that measures the similarity between two graphs; one of the most successful examples of this approach is the Weisfeiler-Lehman graph kernel of BID37 . Numerous feed forward deep learning
algorithms, though, have appeared over the last few years. In many of these algorithms, task based
(i.e., dependent upon the labels Y) graph filters are learned from the training data as part of the larger network architecture. These filters act on a characteristic signal
x G that is defined on the vertices of any graph G, e.g., x G may be a vector of degrees of each vertex (we remark there are also edge based algorithms, such as BID20 and references within, but these have largely been developed for and tested on databases not considered in Sec. 4). Here, we propose an alternative to these methods
in the form of a geometric scattering classifier (GSC) that leverages graph-dependent (but not label dependent) scattering transforms to map each graph G to the scattering features extracted from x G . Furthermore, inspired by transfer learning approaches
such as BID33 , we consider treatment of our scattering cascade as frozen layers on x G , either followed by fully connected classification layers (see FIG2 ), or fed into other classifiers such as SVM or logistic regression. We note that while the formulation in Sec. 3 is phrased
for a single signal x G , it naturally extends to multiple signals by concatenating their scattering features.In Sec. 4.1 we evaluate the quality of the scattering features and resulting classification by comparing it to numerous graph kernel and deep learning methods over 13 datasets (7 biochemistry ones and 6 social network ones) commonly studied in related literature. In terms of classification accuracy on individual datasets
, we show that the proposed approach obtains state of the art results on two datasets and performs competitively on the rest, despite only learning a classifier that come after the geometric scattering transform. Furthermore, while other methods may excel on specific datasets
, when considering average accuracy: within social network data, our proposed GSC outperforms all other methods; in biochemistry or over all datasets, it outperforms nearly all feed forward neural network approaches, and is competitive with state of the art results of graph kernels BID26 and graph recurrent neural networks BID41 . We regard this result as crucial in establishing the universality
of graph features extracted by geometric scattering, as they provide an effective task-independent representation of analyzed graphs. Finally, to establish their unsupervised qualities, in Sec. 4.2 we
use geometric scattering features extracted from enzyme data BID2 to infer emergent patterns of enzyme commission (EC) exchange preferences in enzyme evolution, validated with established knowledge from BID12 .
We presented the geometric scattering transform as a deep filter bank for feature extraction on graphs.
This transform generalizes the scattering transform, and augments the theoretical foundations of geometric deep learning.
Further, our evaluation results on graph classification and data exploration show the potential of the produced scattering features to serve as universal representations of graphs.
Indeed, classification with these features with relatively simple classifier models reaches high accuracy results on most commonly used graph classification datasets, and outperforms both traditional and recent deep learning feed forward methods in terms of average classification accuracy over multiple datasets.
We note that this might be partially due to the scarcity of labeled big data in this field, compared to more traditional ones (e.g., image or audio classification).
However, this trend also correlates with empirical results for the classic scattering transform, which excels in cases with low data availability.
Finally, the geometric scattering features provide a new way for computing and considering global graph representations, independent of specific learning tasks.
Therefore, they raise the possibility of embedding entire graphs in Euclidean space and computing meaningful distances between graphs with them, which can be used for both supervised and unsupervised learning, as well as exploratory analysis of graph-structured data.APPENDIX A FULL COMPARISON TABLE DISPLAYFORM0 DISPLAYFORM1

assistant: text: We present a new feed forward graph ConvNet based on generalizing the wavelet scattering transform of Mallat, and demonstrate its utility in graph classification and data exploration tasks.