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Title: Ordinary differential equations on graph networks

Paper content:
Recently various neural networks have been proposed for irregularly structured data such as graphs and manifolds.
To our knowledge, all existing graph networks have discrete depth.
Inspired by neural ordinary differential equation (NODE) for data in the Euclidean domain, we extend the idea of continuous-depth models to graph data, and propose graph ordinary differential equation (GODE).
The derivative of hidden node states are parameterized with a graph neural network, and the output states are the solution to this ordinary differential equation.
We demonstrate two end-to-end methods for efficient training of GODE: (1) indirect back-propagation with the adjoint method; (2) direct back-propagation through the ODE solver, which accurately computes the gradient.
We demonstrate that direct backprop outperforms the adjoint method in experiments.
We then introduce a family of bijective blocks, which enables $\mathcal{O}(1)$ memory consumption.
We demonstrate that GODE can be easily adapted to different existing graph neural networks and improve accuracy.
We validate the performance of GODE in both semi-supervised node classification tasks and graph classification tasks.
Our GODE model achieves a continuous model in time, memory efficiency, accurate gradient estimation, and generalizability with different graph networks.
Convolutional neural networks (CNN) have achieved great success in various tasks, such as image classification (He et al., 2016) and segmentation (Long et al., 2015) , video processing (Deng et al., 2014) and machine translation (Sutskever et al., 2014) .
However, CNNs are limited to data that can be represented by a grid in the Euclidean domain, such as images (2D grid) and text (1D grid), which hinders their application in irregularly structured datasets.
A graph data structure represents objects as nodes and relations between objects as edges.
Graphs are widely used to model irregularly structured data, such as social networks (Kipf & Welling, 2016) , protein interaction networks (Fout et al., 2017) , citation and knowledge graphs (Hamaguchi et al., 2017) .
Early works use traditional methods such as random walk (Lovász et al., 1993) , independent component analysis (ICA) (Hyvärinen & Oja, 2000) and graph embedding (Yan et al., 2006) to model graphs, however their performance is inferior due to the low expressive capacity.
Recently a new class of models called graph neural networks (GNN) (Scarselli et al., 2008) were proposed.
Inspired by the success of CNNs, researchers generalize convolution operations to graphs to capture the local information.
There are mainly two types of methods to perform convolution on a graph: spectral methods and non-spectral methods.
Spectral methods typically first compute the graph Laplacian, then perform filtering in the spectral domain (Bruna et al., 2013) .
Other methods aim to approximate the filters without computing the graph Laplacian for faster speed (Defferrard et al., 2016) .
For non-spectral methods, the convolution operation is directly performed in the graph domain, aggregating information only from the neighbors of a node (Duvenaud et al., 2015; Atwood & Towsley, 2016) .
The recently proposed GraphSAGE (Hamilton et al., 2017 ) learns a convolution kernel in an inductive manner.
To our knowledge, all existing GNN models mentioned above have a structure of discrete layers.
The discrete structure makes it hard for the GNN to model continuous diffusion processes (Freidlin & Wentzell, 1993; Kondor & Lafferty, 2002) in graphs.
The recently proposed neural ordinary differential equation (NODE) ) views a neural network as an ordinary differential equation (ODE), whose derivative is parameterized by the network, and the output is the solution to this ODE.
We extend NODE from the Euclidean domain to graphs and propose graph ordinary differential equations (GODE), where the message propagation on a graph is modeled as an ODE.
NODEs are typically trained with adjoint method.
NODEs have the advantages of adaptive evaluation, accuracy-speed control by changing error tolerance, and are free-form continuous invertible models Grathwohl et al., 2018) .
However, to our knowledge, in benchmark image classification tasks, NODEs are significantly inferior to state-of-the-art discrete-layer models (error rate: 19% for NODE vs 7% for ResNet18 on CIFAR10) (Dupont et al., 2019; Gholami et al., 2019) .
In this work, we show this is caused by error in gradient estimation during training of NODE, and propose a memory-efficient framework for accurate gradient estimation.
We demonstrate our framework for free-form ODEs generalizes to various model structures, and achieves high accuracy for both NODE and GODE in benchmark tasks.
Our contribution can be summarized as follows:
1. We propose a framework for free-form NODEs to accurately estimate the gradient, which is fundamental to deep-learning models.
Our method significantly improves the performance on benchmark classification (reduces test error from 19% to 5% on CIFAR10).
2. Our framework is memory-efficient for free-form ODEs.
When applied to restricted-form invertible blocks, the model achieves constant memory usage.
3. We generalize ODE to graph data and propose GODE models.
4. We demonstrate improved performance on different graph models and various datasets.
We propose GODE, which enables us to model continuous diffusion process on graphs.
We propose a memory-efficient direct back-propagation method to accurately determine the gradient for general free-form NODEs, and validate its superior performance on both image classification tasks and graph data.
Furthermore, we related the over-smoothing of GNN to asymptotic stability of ODE.
Our paper tackles the fundamental problem of gradient estimation for NODE; to our knowledge, it's the first paper to improve accuracy on benchmark tasks to comparable with state-of-the-art discrete layer models.
It's an important step to apply NODE from theory to practice.
A DATASETS
We perform experiments on various datasets, including citation networks (Cora, CiteSeer, PubMed), social networks (COLLAB, IMDB-BINARY, REDDIT-BINARY), and bioinformatics datasets (MUTAG, PROTEINS).
Details of each dataset are summarized in Table 1 .
We explain the structure and conduct experiments for the invertible block here.
Structure of invertible blocks Structure of invertible blocks are shown in Fig. 1 .
We follow the work of Gomez et al. (2017) with two important modifications: (1) We generalize to a family of bijective blocks with different ψ in Eq. 8 in the main paper, while Gomez et al. (2017) restrict the form of ψ to be sum.
(2) We propose a parameter state checkpoint method, which enables bijective blocks to be called more than once, while still generating accurate inversion.
The algorithm is summarized in Algo.
2.
We write the pseudo code for forward and backward function as in PyTorch.
Note that we use "inversion" to represent reconstructing input from the output, and use "backward" to denote calculation of the gradient.
To reduce memory consumption, in the forward function, we only keep the outputs y 1 , y 2 and delete all other variables and computation graphs.
In the backward function, we first "inverse" the block to calculate x 1 , x 2 from y 1 , y 2 , then perform a local forward and calculate the gradient x1,x2] .

assistant: text: Apply ordinary differential equation model on graph structured data