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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.

Sparse mixture of experts provides larger model capacity while requiring a constant computational overhead. It employs the routing mechanism to distribute input tokens to the best-matched experts according to their hidden representations. However, learning such a routing mechanism encourages token clustering around expert centroids, implying a trend toward representation collapse. In this work, we propose to estimate the routing scores between tokens and experts on a low-dimensional hypersphere. We conduct extensive experiments on cross-lingual language model pre-training and fine-tuning on downstream tasks. Experimental results across seven multilingual benchmarks show that our method achieves consistent gains. We also present a comprehensive analysis on the representation and routing behaviors of our models. Our method alleviates the representation collapse issue and achieves more consistent routing than the baseline mixture-of-experts methods.

We study the problem of testing whether a function $f: \mathbb{R}^n \to \mathbb{R}$ is a polynomial of degree at most $d$ in the \emph{distribution-free} testing model. Here, the distance between functions is measured with respect to an unknown distribution $\mathcal{D}$ over $\mathbb{R}^n$ from which we can draw samples. In contrast to previous work, we do not assume that $\mathcal{D}$ has finite support. We design a tester that given query access to $f$, and sample access to $\mathcal{D}$, makes $(d/\varepsilon)^{O(1)}$ many queries to $f$, accepts with probability $1$ if $f$ is a polynomial of degree $d$, and rejects with probability at least $2/3$ if every degree-$d$ polynomial $P$ disagrees with $f$ on a set of mass at least $\varepsilon$ with respect to $\mathcal{D}$. Our result also holds under mild assumptions when we receive only a polynomial number of bits of precision for each query to $f$, or when $f$ can only be queried on rational points representable using a logarithmic number of bits. Along the way, we prove a new stability theorem for multivariate polynomials that may be of independent interest.

Binding operation is fundamental to many cognitive processes, such as cognitive map formation, relational reasoning, and language comprehension. In these processes, two different modalities, such as location and objects, events and their contextual cues, and words and their roles, need to be bound together, but little is known about the underlying neural mechanisms. Previous works introduced a binding model based on quadratic functions of bound pairs, followed by vector summation of multiple pairs. Based on this framework, we address following questions: Which classes of quadratic matrices are optimal for decoding relational structures? And what is the resultant accuracy? We introduce a new class of binding matrices based on a matrix representation of octonion algebra, an eight-dimensional extension of complex numbers. We show that these matrices enable a more accurate unbinding than previously known methods when a small number of pairs are present. Moreover, numerical optimization of a binding operator converges to this octonion binding. We also show that when there are a large number of bound pairs, however, a random quadratic binding performs as well as the octonion and previously-proposed binding methods. This study thus provides new insight into potential neural mechanisms of binding operations in the brain.

We recall some of the history of the information-theoretic approach to deriving core results in probability theory and indicate parts of the recent resurgence of interest in this area with current progress along several interesting directions. Then we give a new information-theoretic proof of a finite version of de Finetti's classical representation theorem for finite-valued random variables. We derive an upper bound on the relative entropy between the distribution of the first $k$ in a sequence of $n$ exchangeable random variables, and an appropriate mixture over product distributions. The mixing measure is characterised as the law of the empirical measure of the original sequence, and de Finetti's result is recovered as a corollary. The proof is nicely motivated by the Gibbs conditioning principle in connection with statistical mechanics, and it follows along an appealing sequence of steps. The technical estimates required for these steps are obtained via the use of a collection of combinatorial tools known within information theory as `the method of types.'

The conjoining of dynamical systems and deep learning has become a topic of great interest. In particular, neural differential equations (NDEs) demonstrate that neural networks and differential equation are two sides of the same coin. Traditional parameterised differential equations are a special case. Many popular neural network architectures, such as residual networks and recurrent networks, are discretisations. NDEs are suitable for tackling generative problems, dynamical systems, and time series (particularly in physics, finance, ...) and are thus of interest to both modern machine learning and traditional mathematical modelling. NDEs offer high-capacity function approximation, strong priors on model space, the ability to handle irregular data, memory efficiency, and a wealth of available theory on both sides. This doctoral thesis provides an in-depth survey of the field. Topics include: neural ordinary differential equations (e.g. for hybrid neural/mechanistic modelling of physical systems); neural controlled differential equations (e.g. for learning functions of irregular time series); and neural stochastic differential equations (e.g. to produce generative models capable of representing complex stochastic dynamics, or sampling from complex high-dimensional distributions). Further topics include: numerical methods for NDEs (e.g. reversible differential equations solvers, backpropagation through differential equations, Brownian reconstruction); symbolic regression for dynamical systems (e.g. via regularised evolution); and deep implicit models (e.g. deep equilibrium models, differentiable optimisation). We anticipate this thesis will be of interest to anyone interested in the marriage of deep learning with dynamical systems, and hope it will provide a useful reference for the current state of the art.

Graph convolutional network (GCN) has been successfully applied to many graph-based applications; however, training a large-scale GCN remains challenging. Current SGD-based algorithms suffer from either a high computational cost that exponentially grows with number of GCN layers, or a large space requirement for keeping the entire graph and the embedding of each node in memory. In this paper, we propose Cluster-GCN, a novel GCN algorithm that is suitable for SGD-based training by exploiting the graph clustering structure. Cluster-GCN works as the following: at each step, it samples a block of nodes that associate with a dense subgraph identified by a graph clustering algorithm, and restricts the neighborhood search within this subgraph. This simple but effective strategy leads to significantly improved memory and computational efficiency while being able to achieve comparable test accuracy with previous algorithms. To test the scalability of our algorithm, we create a new Amazon2M data with 2 million nodes and 61 million edges which is more than 5 times larger than the previous largest publicly available dataset (Reddit). For training a 3-layer GCN on this data, Cluster-GCN is faster than the previous state-of-the-art VR-GCN (1523 seconds vs 1961 seconds) and using much less memory (2.2GB vs 11.2GB). Furthermore, for training 4 layer GCN on this data, our algorithm can finish in around 36 minutes while all the existing GCN training algorithms fail to train due to the out-of-memory issue. Furthermore, Cluster-GCN allows us to train much deeper GCN without much time and memory overhead, which leads to improved prediction accuracy---using a 5-layer Cluster-GCN, we achieve state-of-the-art test F1 score 99.36 on the PPI dataset, while the previous best result was 98.71 by [16]. Our codes are publicly available at //github.com/google-research/google-research/tree/master/cluster_gcn.

We propose a Bayesian convolutional neural network built upon Bayes by Backprop and elaborate how this known method can serve as the fundamental construct of our novel, reliable variational inference method for convolutional neural networks. First, we show how Bayes by Backprop can be applied to convolutional layers where weights in filters have probability distributions instead of point-estimates; and second, how our proposed framework leads with various network architectures to performances comparable to convolutional neural networks with point-estimates weights. In the past, Bayes by Backprop has been successfully utilised in feedforward and recurrent neural networks, but not in convolutional ones. This work symbolises the extension of the group of Bayesian neural networks which encompasses all three aforementioned types of network architectures now.

Link prediction for knowledge graphs is the task of predicting missing relationships between entities. Previous work on link prediction has focused on shallow, fast models which can scale to large knowledge graphs. However, these models learn less expressive features than deep, multi-layer models -- which potentially limits performance. In this work, we introduce ConvE, a multi-layer convolutional network model for link prediction, and report state-of-the-art results for several established datasets. We also show that the model is highly parameter efficient, yielding the same performance as DistMult and R-GCN with 8x and 17x fewer parameters. Analysis of our model suggests that it is particularly effective at modelling nodes with high indegree -- which are common in highly-connected, complex knowledge graphs such as Freebase and YAGO3. In addition, it has been noted that the WN18 and FB15k datasets suffer from test set leakage, due to inverse relations from the training set being present in the test set -- however, the extent of this issue has so far not been quantified. We find this problem to be severe: a simple rule-based model can achieve state-of-the-art results on both WN18 and FB15k. To ensure that models are evaluated on datasets where simply exploiting inverse relations cannot yield competitive results, we investigate and validate several commonly used datasets -- deriving robust variants where necessary. We then perform experiments on these robust datasets for our own and several previously proposed models, and find that ConvE achieves state-of-the-art Mean Reciprocal Rank across all datasets.