Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userGraphs, Convolutions, and Neural Networks: From Graph Filters to Graph Neural Networks
142
0
0.0
(
0
)
Added by
Fernando Gama
Publication date
2020
fields
Informatics Engineering
and research's language is
English
Ask ChatGPT about the research
No Arabic abstract
Network data can be conveniently modeled as a graph signal, where data values are assigned to nodes of a graph that describes the underlying network topology. Successful learning from network data is built upon methods that effectively exploit this graph structure. In this work, we leverage graph signal processing to characterize the representation space of graph neural networks (GNNs). We discuss the role of graph convolutional filters in GNNs and show that any architecture built with such filters has the fundamental properties of permutation equivariance and stability to changes in the topology. These two properties offer insight about the workings of GNNs and help explain their scalability and transferability properties which, coupled with their local and distributed nature, make GNNs powerful tools for learning in physical networks. We also introduce GNN extensions using edge-varying and autoregressive moving average graph filters and discuss their properties. Finally, we study the use of GNNs in recommender systems and learning decentralized controllers for robot swarms.
rate research
Read More
Dynamical systems comprised of autonomous agents arise in many relevant problems such as multi-agent robotics, smart grids, or smart cities. Controlling these systems is of paramount importance to guarantee a successful deployment. Optimal centralized controllers are readily available but face limitations in terms of scalability and practical implementation. Optimal decentralized controllers, on the other hand, are difficult to find. In this paper, we propose a framework using graph neural networks (GNNs) to learn decentralized controllers from data. While GNNs are naturally distributed architectures, making them perfectly suited for the task, we adapt them to handle delayed communications as well. Furthermore, they are equivariant and stable, leading to good scalability and transferability properties. The problem of flocking is explored to illustrate the potential of GNNs in learning decentralized controllers.
Graph neural networks (GNNs) have been successfully employed in a myriad of applications involving graph-structured data. Theoretical findings establish that GNNs use nonlinear activation functions to create low-eigenvalue frequency content that can be processed in a stable manner by subsequent graph convolutional filters. However, the exact shape of the frequency content created by nonlinear functions is not known, and thus, it cannot be learned nor controlled. In this work, node-variant graph filters (NVGFs) are shown to be capable of creating frequency content and are thus used in lieu of nonlinear activation functions. This results in a novel GNN architecture that, although linear, is capable of creating frequency content as well. Furthermore, this new frequency content can be either designed or learned from data. In this way, the role of frequency creation is separated from the nonlinear nature of traditional GNNs. Extensive simulations are carried out to differentiate the contributions of frequency creation from those of the nonlinearity.
Progress towards the energy breakthroughs needed to combat climate change can be significantly accelerated through the efficient simulation of atomic systems. Simulation techniques based on first principles, such as Density Functional Theory (DFT), are limited in their practical use due to their high computational expense. Machine learning approaches have the potential to approximate DFT in a computationally efficient manner, which could dramatically increase the impact of computational simulations on real-world problems. Approximating DFT poses several challenges. These include accurately modeling the subtle changes in the relative positions and angles between atoms, and enforcing constraints such as rotation invariance or energy conservation. We introduce a novel approach to modeling angular information between sets of neighboring atoms in a graph neural network. Rotation invariance is achieved for the networks edge messages through the use of a per-edge local coordinate frame and a novel spin convolution over the remaining degree of freedom. Two model variants are proposed for the applications of structure relaxation and molecular dynamics. State-of-the-art results are demonstrated on the large-scale Open Catalyst 2020 dataset. Comparisons are also performed on the MD17 and QM9 datasets.
We study how neural networks trained by gradient descent extrapolate, i.e., what they learn outside the support of the training distribution. Previous works report mixed empirical results when extrapolating with neural networks: while feedforward neural networks, a.k.a. multilayer perceptrons (MLPs), do not extrapolate well in certain simple tasks, Graph Neural Networks (GNNs) -- structured networks with MLP modules -- have shown some success in more complex tasks. Working towards a theoretical explanation, we identify conditions under which MLPs and GNNs extrapolate well. First, we quantify the observation that ReLU MLPs quickly converge to linear functions along any direction from the origin, which implies that ReLU MLPs do not extrapolate most nonlinear functions. But, they can provably learn a linear target function when the training distribution is sufficiently diverse. Second, in connection to analyzing the successes and limitations of GNNs, these results suggest a hypothesis for which we provide theoretical and empirical evidence: the success of GNNs in extrapolating algorithmic tasks to new data (e.g., larger graphs or edge weights) relies on encoding task-specific non-linearities in the architecture or features. Our theoretical analysis builds on a connection of over-parameterized networks to the neural tangent kernel. Empirically, our theory holds across different training settings.
Dynamical systems consisting of a set of autonomous agents face the challenge of having to accomplish a global task, relying only on local information. While centralized controllers are readily available, they face limitations in terms of scalability and implementation, as they do not respect the distributed information structure imposed by the network system of agents. Given the difficulties in finding optimal decentralized controllers, we propose a novel framework using graph neural networks (GNNs) to emph{learn} these controllers. GNNs are well-suited for the task since they are naturally distributed architectures and exhibit good scalability and transferability properties. The problems of flocking and multi-agent path planning are explored to illustrate the potential of GNNs in learning decentralized controllers.
suggested questions
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
