Graph classification is an important problem with applications across many domains, like chemistry and bioinformatics, for which graph neural networks (GNNs) have been state-of-the-art (SOTA) methods. GNNs are designed to learn node-level representation based on neighborhood aggregation schemes, and to obtain graph-level representation, pooling methods are applied after the aggregation operation in existing GNN models to generate coarse-grained graphs. However, due to highly diverse applications of graph classification, and the performance of existing pooling methods vary on different graphs. In other words, it is a challenging problem to design a universal pooling architecture to perform well in most cases, leading to a demand for data-specific pooling methods in real-world applications. To address this problem, we propose to use neural architecture search (NAS) to search for adaptive pooling architectures for graph classification. Firstly we designed a unified framework consisting of four modules: Aggregation, Pooling, Readout, and Merge, which can cover existing human-designed pooling methods for graph classification. Based on this framework, a novel search space is designed by incorporating popular operations in human-designed architectures. Then to enable efficient search, a coarsening strategy is proposed to continuously relax the search space, thus a differentiable search method can be adopted. Extensive experiments on six real-world datasets from three domains are conducted, and the results demonstrate the effectiveness and efficiency of the proposed framework1

Pooling Architecture Search for Graph Classification

Machine learning on graphs has been extensively studied in both academic and industry. However, as the literature on graph learning booms with a vast number of emerging methods and techniques, it becomes increasingly difficult to manually design the optimal machine learning algorithm for different graph-related tasks. To solve this critical challenge, automated machine learning (AutoML) on graphs which combines the strength of graph machine learning and AutoML together, is gaining attention from the research community. Therefore, we comprehensively survey AutoML on graphs in this paper, primarily focusing on hyper-parameter optimization (HPO) and neural architecture search (NAS) for graph machine learning. We further overview libraries related to automated graph machine learning and in-depth discuss AutoGL, the first dedicated open-source library for AutoML on graphs. In the end, we share our insights on future research directions for automated graph machine learning. This paper is the first systematic and comprehensive review of automated machine learning on graphs to the best of our knowledge.

Automated Machine Learning on Graphs: A Survey

Recently, Neural Architecture Search (NAS) for GNN has received increasing popularity as it can seek an optimal architecture for a given new graph. However, the optimal architecture is applied to all the instances (i.e., nodes, in the context of graph) equally, which might be insufficient to handle the diverse local patterns ingrained in a graph, as shown in this paper and some very recent studies. Thus, we argue the necessity of node-wise architecture search for GNN. Nevertheless, node-wise architecture cannot be realized by trivially applying NAS methods node by node due to the scalability issue and the need for determining test nodes' architectures. To tackle these challenges, we propose a framework wherein the parametric controllers decide the GNN architecture for each node based on its local patterns. We instantiate our framework with depth, aggregator and resolution controllers, and then elaborate on learning the backbone GNN model and the controllers to encourage their cooperation. Empirically, we justify the effects of node-wise architecture through the performance improvements introduced by the three controllers, respectively. Moreover, our proposed framework significantly outperforms state-of-the-art methods on five of the ten real-world datasets, where the diversity of these datasets has hindered any graph convolution-based method to lead on them simultaneously. This result further confirms that node-wise architecture can help GNNs become versatile models.

Graph Neural Networks with Node-wise Architecture

Graph neural networks (GNNs) are popularly used to analyze non-Euclidean graph data. Despite their successes, the design of graph neural networks requires heavy manual work and rich domain knowledge. Recently, neural architecture search algorithms are widely used to automatically design neural architectures for CNNs and RNNs. Inspired by the success of neural architecture search algorithms, we present a graph neural architecture search algorithm GraphNAS that enables automatic design of the best graph neural architecture based on reinforcement learning. Specifically, GraphNAS uses a recurrent network as the controller to generate variable-length strings that describe the architectures of graph neural networks, and trains the recurrent network with policy gradient to maximize the expected accuracy of the generated architectures on a validation data set. Moreover, based on GraphNAS, we design a new GraphNAS++ model using distributed neural architecture search. Compared with GraphNAS that generates and evaluates only one candidate architecture at each iteration, GraphNAS++ generates a mini-batch of candidate architectures and evaluates them in a distributed computing environment until convergence. Experiments on real-world datasets demonstrate that GraphNAS can design a novel network architecture that rivals the best human-invented architecture. Moreover, GraphNAS++ can speed up the design process at least five times by using the distributed training framework with GPUs. 

GraphNAS++: Distributed Architecture Search for Graph Neural Networks

Hierarchical full-attention neural architecture search based on search space compression

Relying on the diverse graph convolution operations that have emerged in recent years, graph neural networks (GNNs) are shown to be powerful to deal with high-dimensional non-Euclidean domains, such as social networks or citation networks. Despite the tremendous human efforts been taken to explore new graph convolution operations, there are a few attempts to automatically search operations in GNNs. The search space of GNNs is significantly larger than that of CNNs, because of diverse components in the message-passing of GNNs. This, therefore, prevents the straightforward application of classical NAS methods for GNNs. In this work, we propose a novel dynamic one-shot search space for multi-branch neural architectures of GNNs. The dynamic search space maintains a subset of the large search space along with a set of importance weights for operation candidates in the subset as the architecture parameters. After each iteration, the subset is pruned by removing candidates with low importance weights and is expanded with new operations. The dynamic subsets of operation candidates are not uniform but is individual for each edge in the computation graph of the neural architecture, which can ensure the diversity of operations in the final architecture is as competitive as direct search in the large search space. Our experiments of semi-supervised and supervised node classification on citation networks, including Cora, Citeseer, and Pubmed, demonstrate that our method outperforms the current state-of-the-art manually designed architectures and reaches competitive performance to existing GNN NAS approaches with up to 10 times of speedup.

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One-shot Graph Neural Architecture Search with Dynamic Search Space

Most TextVQA approaches focus on the integration of objects, scene texts and question words by a simple transformer encoder. But this fails to capture the semantic relations between different modalities. The paper proposes a Scene Graph based co-Attention Network (SceneGATE) for TextVQA, which reveals the semantic relations among the objects, Optical Character Recognition (OCR) tokens and the question words. It is achieved by a TextVQA-based scene graph that discovers the underlying semantics of an image. We created a guided-attention module to capture the intra-modal interplay between the language and the vision as a guidance for inter-modal interactions. To make explicit teaching of the relations between the two modalities, we proposed and integrated two attention modules, namely a scene graph-based semantic relation-aware attention and a positional relation-aware attention. We conducted extensive experiments on two benchmark datasets, Text-VQA and ST-VQA. It is shown that our SceneGATE method outperformed existing ones because of the scene graph and its attention modules.

Zean Wen

Papers

One-shot Graph Neural Architecture Search with Dynamic Search Space

SceneGATE: Scene-Graph based co-Attention networks for TExt visual question answering