arXiv subjects

Michael M. Bronstein

Publications and source records attributed to Michael M. Bronstein.

At least 55 records · Page 3Linked to original sources

arXiv2022

Understanding and Extending Subgraph GNNs by Rethinking Their Symmetries

Subgraph GNNs are a recent class of expressive Graph Neural Networks (GNNs) which model graphs as collections of subgraphs. So far, the design space of possible Subgraph GNN architectures as well as their basic theoretical properties are still largely unexplored. In this paper, we study the most prominent form of subgraph methods, which employs node-based subgraph selection policies such as ego-networks or node marking and deletion. We address two central questions: (1) What is the upper-bound of the expressive power of these methods? and (2) What is the family of equivariant message passing layers on these sets of subgraphs?. Our first step in answering these questions is a novel symmetry analysis which shows that modelling the symmetries of node-based subgraph collections requires a significantly smaller symmetry group than the one adopted in previous works. This analysis is then used to establish a link between Subgraph GNNs and Invariant Graph Networks (IGNs). We answer the questions above by first bounding the expressive power of subgraph methods by 3-WL, and then proposing a general family of message-passing layers for subgraph methods that generalises all previous node-based Subgraph GNNs. Finally, we design a novel Subgraph GNN dubbed SUN, which theoretically unifies previous architectures while providing better empirical performance on multiple benchmarks.

cs.LG↗

arXiv2022

Learning to Infer Structures of Network Games

Strategic interactions between a group of individuals or organisations can be modelled as games played on networks, where a player's payoff depends not only on their actions but also on those of their neighbours. Inferring the network structure from observed game outcomes (equilibrium actions) is an important problem with numerous potential applications in economics and social sciences. Existing methods mostly require the knowledge of the utility function associated with the game, which is often unrealistic to obtain in real-world scenarios. We adopt a transformer-like architecture which correctly accounts for the symmetries of the problem and learns a mapping from the equilibrium actions to the network structure of the game without explicit knowledge of the utility function. We test our method on three different types of network games using both synthetic and real-world data, and demonstrate its effectiveness in network structure inference and superior performance over existing methods.

cs.LG↗

arXiv2022

Graph-Coupled Oscillator Networks

We propose Graph-Coupled Oscillator Networks (GraphCON), a novel framework for deep learning on graphs. It is based on discretizations of a second-order system of ordinary differential equations (ODEs), which model a network of nonlinear controlled and damped oscillators, coupled via the adjacency structure of the underlying graph. The flexibility of our framework permits any basic GNN layer (e.g. convolutional or attentional) as the coupling function, from which a multi-layer deep neural network is built up via the dynamics of the proposed ODEs. We relate the oversmoothing problem, commonly encountered in GNNs, to the stability of steady states of the underlying ODE and show that zero-Dirichlet energy steady states are not stable for our proposed ODEs. This demonstrates that the proposed framework mitigates the oversmoothing problem. Moreover, we prove that GraphCON mitigates the exploding and vanishing gradients problem to facilitate training of deep multi-layer GNNs. Finally, we show that our approach offers competitive performance with respect to the state-of-the-art on a variety of graph-based learning tasks.

cs.LG↗

arXiv2022

Graph Anisotropic Diffusion

Traditional Graph Neural Networks (GNNs) rely on message passing, which amounts to permutation-invariant local aggregation of neighbour features. Such a process is isotropic and there is no notion of `direction' on the graph. We present a new GNN architecture called Graph Anisotropic Diffusion. Our model alternates between linear diffusion, for which a closed-form solution is available, and local anisotropic filters to obtain efficient multi-hop anisotropic kernels. We test our model on two common molecular property prediction benchmarks (ZINC and QM9) and show its competitive performance.

cs.LG↗

arXiv2022

Graph-in-Graph (GiG): Learning interpretable latent graphs in non-Euclidean domain for biological and healthcare applications

Graphs are a powerful tool for representing and analyzing unstructured, non-Euclidean data ubiquitous in the healthcare domain. Two prominent examples are molecule property prediction and brain connectome analysis. Importantly, recent works have shown that considering relationships between input data samples have a positive regularizing effect for the downstream task in healthcare applications. These relationships are naturally modeled by a (possibly unknown) graph structure between input samples. In this work, we propose Graph-in-Graph (GiG), a neural network architecture for protein classification and brain imaging applications that exploits the graph representation of the input data samples and their latent relation. We assume an initially unknown latent-graph structure between graph-valued input data and propose to learn end-to-end a parametric model for message passing within and across input graph samples, along with the latent structure connecting the input graphs. Further, we introduce a degree distribution loss that helps regularize the predicted latent relationships structure. This regularization can significantly improve the downstream task. Moreover, the obtained latent graph can represent patient population models or networks of molecule clusters, providing a level of interpretability and knowledge discovery in the input domain of particular value in healthcare.

cs.LG↗

arXiv2022

Equivariant Subgraph Aggregation Networks

Message-passing neural networks (MPNNs) are the leading architecture for deep learning on graph-structured data, in large part due to their simplicity and scalability. Unfortunately, it was shown that these architectures are limited in their expressive power. This paper proposes a novel framework called Equivariant Subgraph Aggregation Networks (ESAN) to address this issue. Our main observation is that while two graphs may not be distinguishable by an MPNN, they often contain distinguishable subgraphs. Thus, we propose to represent each graph as a set of subgraphs derived by some predefined policy, and to process it using a suitable equivariant architecture. We develop novel variants of the 1-dimensional Weisfeiler-Leman (1-WL) test for graph isomorphism, and prove lower bounds on the expressiveness of ESAN in terms of these new WL variants. We further prove that our approach increases the expressive power of both MPNNs and more expressive architectures. Moreover, we provide theoretical results that describe how design choices such as the subgraph selection policy and equivariant neural architecture affect our architecture's expressive power. To deal with the increased computational cost, we propose a subgraph sampling scheme, which can be viewed as a stochastic version of our framework. A comprehensive set of experiments on real and synthetic datasets demonstrates that our framework improves the expressive power and overall performance of popular GNN architectures.

cs.LG↗

arXiv2022

Efficient Globally Optimal 2D-to-3D Deformable Shape Matching

We propose the first algorithm for non-rigid 2D-to-3D shape matching, where the input is a 2D shape represented as a planar curve and a 3D shape represented as a surface; the output is a continuous curve on the surface. We cast the problem as finding the shortest circular path on the product 3-manifold of the surface and the curve. We prove that the optimal matching can be computed in polynomial time with a (worst-case) complexity of $O(mn^2\log(n))$, where $m$ and $n$ denote the number of vertices on the template curve and the 3D shape respectively. We also demonstrate that in practice the runtime is essentially linear in $m\!\cdot\! n$ making it an efficient method for shape analysis and shape retrieval. Quantitative evaluation confirms that the method provides excellent results for sketch-based deformable 3D shape retrieval.

cs.CV↗

arXiv2021

Partition and Code: learning how to compress graphs

Can we use machine learning to compress graph data? The absence of ordering in graphs poses a significant challenge to conventional compression algorithms, limiting their attainable gains as well as their ability to discover relevant patterns. On the other hand, most graph compression approaches rely on domain-dependent handcrafted representations and cannot adapt to different underlying graph distributions. This work aims to establish the necessary principles a lossless graph compression method should follow to approach the entropy storage lower bound. Instead of making rigid assumptions about the graph distribution, we formulate the compressor as a probabilistic model that can be learned from data and generalise to unseen instances. Our "Partition and Code" framework entails three steps: first, a partitioning algorithm decomposes the graph into subgraphs, then these are mapped to the elements of a small dictionary on which we learn a probability distribution, and finally, an entropy encoder translates the representation into bits. All the components (partitioning, dictionary and distribution) are parametric and can be trained with gradient descent. We theoretically compare the compression quality of several graph encodings and prove, under mild conditions, that PnC achieves compression gains that grow either linearly or quadratically with the number of vertices. Empirically, PnC yields significant compression improvements on diverse real-world networks.

cs.LG↗

arXiv2021

GRAND: Graph Neural Diffusion

We present Graph Neural Diffusion (GRAND) that approaches deep learning on graphs as a continuous diffusion process and treats Graph Neural Networks (GNNs) as discretisations of an underlying PDE. In our model, the layer structure and topology correspond to the discretisation choices of temporal and spatial operators. Our approach allows a principled development of a broad new class of GNNs that are able to address the common plights of graph learning models such as depth, oversmoothing, and bottlenecks. Key to the success of our models are stability with respect to perturbations in the data and this is addressed for both implicit and explicit discretisation schemes. We develop linear and nonlinear versions of GRAND, which achieve competitive results on many standard graph benchmarks.

cs.LG↗

arXiv2021

Improving Graph Neural Network Expressivity via Subgraph Isomorphism Counting

While Graph Neural Networks (GNNs) have achieved remarkable results in a variety of applications, recent studies exposed important shortcomings in their ability to capture the structure of the underlying graph. It has been shown that the expressive power of standard GNNs is bounded by the Weisfeiler-Leman (WL) graph isomorphism test, from which they inherit proven limitations such as the inability to detect and count graph substructures. On the other hand, there is significant empirical evidence, e.g. in network science and bioinformatics, that substructures are often intimately related to downstream tasks. To this end, we propose "Graph Substructure Networks" (GSN), a topologically-aware message passing scheme based on substructure encoding. We theoretically analyse the expressive power of our architecture, showing that it is strictly more expressive than the WL test, and provide sufficient conditions for universality. Importantly, we do not attempt to adhere to the WL hierarchy; this allows us to retain multiple attractive properties of standard GNNs such as locality and linear network complexity, while being able to disambiguate even hard instances of graph isomorphism. We perform an extensive experimental evaluation on graph classification and regression tasks and obtain state-of-the-art results in diverse real-world settings including molecular graphs and social networks. The code is publicly available at https://github.com/gbouritsas/graph-substructure-networks.

cs.LG↗

arXiv2021

Transferability of Spectral Graph Convolutional Neural Networks

This paper focuses on spectral graph convolutional neural networks (ConvNets), where filters are defined as elementwise multiplication in the frequency domain of a graph. In machine learning settings where the dataset consists of signals defined on many different graphs, the trained ConvNet should generalize to signals on graphs unseen in the training set. It is thus important to transfer ConvNets between graphs. Transferability, which is a certain type of generalization capability, can be loosely defined as follows: if two graphs describe the same phenomenon, then a single filter or ConvNet should have similar repercussions on both graphs. This paper aims at debunking the common misconception that spectral filters are not transferable. We show that if two graphs discretize the same "continuous" space, then a spectral filter or ConvNet has approximately the same repercussion on both graphs. Our analysis is more permissive than the standard analysis. Transferability is typically described as the robustness of the filter to small graph perturbations and re-indexing of the vertices. Our analysis accounts also for large graph perturbations. We prove transferability between graphs that can have completely different dimensions and topologies, only requiring that both graphs discretize the same underlying space in some generic sense.

cs.LG↗

arXiv2021

Geometric Deep Learning: Grids, Groups, Graphs, Geodesics, and Gauges

The last decade has witnessed an experimental revolution in data science and machine learning, epitomised by deep learning methods. Indeed, many high-dimensional learning tasks previously thought to be beyond reach -- such as computer vision, playing Go, or protein folding -- are in fact feasible with appropriate computational scale. Remarkably, the essence of deep learning is built from two simple algorithmic principles: first, the notion of representation or feature learning, whereby adapted, often hierarchical, features capture the appropriate notion of regularity for each task, and second, learning by local gradient-descent type methods, typically implemented as backpropagation. While learning generic functions in high dimensions is a cursed estimation problem, most tasks of interest are not generic, and come with essential pre-defined regularities arising from the underlying low-dimensionality and structure of the physical world. This text is concerned with exposing these regularities through unified geometric principles that can be applied throughout a wide spectrum of applications. Such a 'geometric unification' endeavour, in the spirit of Felix Klein's Erlangen Program, serves a dual purpose: on one hand, it provides a common mathematical framework to study the most successful neural network architectures, such as CNNs, RNNs, GNNs, and Transformers. On the other hand, it gives a constructive procedure to incorporate prior physical knowledge into neural architectures and provide principled way to build future architectures yet to be invented.

cs.LG↗

arXiv2021

Cetacean Translation Initiative: a roadmap to deciphering the communication of sperm whales

The past decade has witnessed a groundbreaking rise of machine learning for human language analysis, with current methods capable of automatically accurately recovering various aspects of syntax and semantics - including sentence structure and grounded word meaning - from large data collections. Recent research showed the promise of such tools for analyzing acoustic communication in nonhuman species. We posit that machine learning will be the cornerstone of future collection, processing, and analysis of multimodal streams of data in animal communication studies, including bioacoustic, behavioral, biological, and environmental data. Cetaceans are unique non-human model species as they possess sophisticated acoustic communications, but utilize a very different encoding system that evolved in an aquatic rather than terrestrial medium. Sperm whales, in particular, with their highly-developed neuroanatomical features, cognitive abilities, social structures, and discrete click-based encoding make for an excellent starting point for advanced machine learning tools that can be applied to other animals in the future. This paper details a roadmap toward this goal based on currently existing technology and multidisciplinary scientific community effort. We outline the key elements required for the collection and processing of massive bioacoustic data of sperm whales, detecting their basic communication units and language-like higher-level structures, and validating these models through interactive playback experiments. The technological capabilities developed by such an undertaking are likely to yield cross-applications and advancements in broader communities investigating non-human communication and animal behavioral research.

cs.SD↗

arXiv2021

Shape My Face: Registering 3D Face Scans by Surface-to-Surface Translation

Standard registration algorithms need to be independently applied to each surface to register, following careful pre-processing and hand-tuning. Recently, learning-based approaches have emerged that reduce the registration of new scans to running inference with a previously-trained model. In this paper, we cast the registration task as a surface-to-surface translation problem, and design a model to reliably capture the latent geometric information directly from raw 3D face scans. We introduce Shape-My-Face (SMF), a powerful encoder-decoder architecture based on an improved point cloud encoder, a novel visual attention mechanism, graph convolutional decoders with skip connections, and a specialized mouth model that we smoothly integrate with the mesh convolutions. Compared to the previous state-of-the-art learning algorithms for non-rigid registration of face scans, SMF only requires the raw data to be rigidly aligned (with scaling) with a pre-defined face template. Additionally, our model provides topologically-sound meshes with minimal supervision, offers faster training time, has orders of magnitude fewer trainable parameters, is more robust to noise, and can generalize to previously unseen datasets. We extensively evaluate the quality of our registrations on diverse data. We demonstrate the robustness and generalizability of our model with in-the-wild face scans across different modalities, sensor types, and resolutions. Finally, we show that, by learning to register scans, SMF produces a hybrid linear and non-linear morphable model. Manipulation of the latent space of SMF allows for shape generation, and morphing applications such as expression transfer in-the-wild. We train SMF on a dataset of human faces comprising 9 large-scale databases on commodity hardware.

cs.CV↗

arXiv2021

Utilising Graph Machine Learning within Drug Discovery and Development

Graph Machine Learning (GML) is receiving growing interest within the pharmaceutical and biotechnology industries for its ability to model biomolecular structures, the functional relationships between them, and integrate multi-omic datasets - amongst other data types. Herein, we present a multidisciplinary academic-industrial review of the topic within the context of drug discovery and development. After introducing key terms and modelling approaches, we move chronologically through the drug development pipeline to identify and summarise work incorporating: target identification, design of small molecules and biologics, and drug repurposing. Whilst the field is still emerging, key milestones including repurposed drugs entering in vivo studies, suggest graph machine learning will become a modelling framework of choice within biomedical machine learning.

q-bio.QM↗

arXiv2020

Tuning Word2vec for Large Scale Recommendation Systems

Word2vec is a powerful machine learning tool that emerged from Natural Lan-guage Processing (NLP) and is now applied in multiple domains, including recom-mender systems, forecasting, and network analysis. As Word2vec is often used offthe shelf, we address the question of whether the default hyperparameters are suit-able for recommender systems. The answer is emphatically no. In this paper, wefirst elucidate the importance of hyperparameter optimization and show that un-constrained optimization yields an average 221% improvement in hit rate over thedefault parameters. However, unconstrained optimization leads to hyperparametersettings that are very expensive and not feasible for large scale recommendationtasks. To this end, we demonstrate 138% average improvement in hit rate with aruntime budget-constrained hyperparameter optimization. Furthermore, to makehyperparameter optimization applicable for large scale recommendation problemswhere the target dataset is too large to search over, we investigate generalizinghyperparameters settings from samples. We show that applying constrained hy-perparameter optimization using only a 10% sample of the data still yields a 91%average improvement in hit rate over the default parameters when applied to thefull datasets. Finally, we apply hyperparameters learned using our method of con-strained optimization on a sample to the Who To Follow recommendation serviceat Twitter and are able to increase follow rates by 15%.

cs.IR↗

arXiv2020

Geometrically Principled Connections in Graph Neural Networks

Graph convolution operators bring the advantages of deep learning to a variety of graph and mesh processing tasks previously deemed out of reach. With their continued success comes the desire to design more powerful architectures, often by adapting existing deep learning techniques to non-Euclidean data. In this paper, we argue geometry should remain the primary driving force behind innovation in the emerging field of geometric deep learning. We relate graph neural networks to widely successful computer graphics and data approximation models: radial basis functions (RBFs). We conjecture that, like RBFs, graph convolution layers would benefit from the addition of simple functions to the powerful convolution kernels. We introduce affine skip connections, a novel building block formed by combining a fully connected layer with any graph convolution operator. We experimentally demonstrate the effectiveness of our technique and show the improved performance is the consequence of more than the increased number of parameters. Operators equipped with the affine skip connection markedly outperform their base performance on every task we evaluated, i.e., shape reconstruction, dense shape correspondence, and graph classification. We hope our simple and effective approach will serve as a solid baseline and help ease future research in graph neural networks.

cs.CV↗

arXiv2019

Learning Interpretable Disease Self-Representations for Drug Repositioning

Drug repositioning is an attractive cost-efficient strategy for the development of treatments for human diseases. Here, we propose an interpretable model that learns disease self-representations for drug repositioning. Our self-representation model represents each disease as a linear combination of a few other diseases. We enforce proximity in the learnt representations in a way to preserve the geometric structure of the human phenome network - a domain-specific knowledge that naturally adds relational inductive bias to the disease self-representations. We prove that our method is globally optimal and show results outperforming state-of-the-art drug repositioning approaches. We further show that the disease self-representations are biologically interpretable.

cs.LG↗