Tao Wang

Gongpei Zhao, Tao Wang, Yi Jin et al.

Designing spectral convolutional networks is a formidable task in graph learning. In traditional spectral graph neural networks (GNNs), polynomial-based methods are commonly used to design filters via the Laplacian matrix. In practical applications, however, these polynomial methods encounter inherent limitations, which primarily arise from the the low-order truncation of polynomial filters and the lack of overall modeling of the graph spectrum. This leads to poor performance of existing spectral approaches on real-world graph data, especially when the spectrum is highly concentrated or contains many numerically identical values, as they tend to apply the exact same modulation to signals with the same frequencies. To overcome these issues, in this paper, we propose Graph State Space Network (GrassNet), a novel graph neural network with theoretical support that provides a simple yet effective scheme for designing and learning arbitrary graph spectral filters. In particular, our GrassNet introduces structured state space models (SSMs) to model the correlations of graph signals at different frequencies and derives a unique rectification for each frequency in the graph spectrum. To the best of our knowledge, our work is the first to employ SSMs for the design of GNN spectral filters, and it theoretically offers greater expressive power compared with polynomial filters. Extensive experiments on nine public benchmarks reveal that GrassNet achieves superior performance in real-world graph modeling tasks.

Zheng Luo, Ming Feng, Zijian Gao et al.

The emergence of deep learning (DL) has provided great opportunities for the high-throughput analysis of atomic-resolution micrographs. However, the DL models trained by image patches in fixed size generally lack efficiency and flexibility when processing micrographs containing diversified atomic configurations. Herein, inspired by the similarity between the atomic structures and graphs, we describe a few-shot learning framework based on an equivariant graph neural network (EGNN) to analyze a library of atomic structures (e.g., vacancies, phases, grain boundaries, doping, etc.), showing significantly promoted robustness and three orders of magnitude reduced computing parameters compared to the image-driven DL models, which is especially evident for those aggregated vacancy lines with flexible lattice distortion. Besides, the intuitiveness of graphs enables quantitative and straightforward extraction of the atomic-scale structural features in batches, thus statistically unveiling the self-assembly dynamics of vacancy lines under electron beam irradiation. A versatile model toolkit is established by integrating EGNN sub-models for single structure recognition to process images involving varied configurations in the form of a task chain, leading to the discovery of novel doping configurations with superior electrocatalytic properties for hydrogen evolution reactions. This work provides a powerful tool to explore structure diversity in a fast, accurate, and intelligent manner.

Gongpei Zhao, Tao Wang, Congyan Lang et al.

Graph neural networks are recognized for their strong performance across various applications, with the backpropagation algorithm playing a central role in the development of most GNN models. However, despite its effectiveness, BP has limitations that challenge its biological plausibility and affect the efficiency, scalability and parallelism of training neural networks for graph-based tasks. While several non-BP training algorithms, such as the direct feedback alignment, have been successfully applied to fully-connected and convolutional network components for handling Euclidean data, directly adapting these non-BP frameworks to manage non-Euclidean graph data in GNN models presents significant challenges. These challenges primarily arise from the violation of the i.i.d. assumption in graph data and the difficulty in accessing prediction errors for all samples (nodes) within the graph. To overcome these obstacles, in this paper we propose DFA-GNN, a novel forward learning framework tailored for GNNs with a case study of semi-supervised learning. The proposed method breaks the limitations of BP by using a dedicated forward training mechanism. Specifically, DFA-GNN extends the principles of DFA to adapt to graph data and unique architecture of GNNs, which incorporates the information of graph topology into the feedback links to accommodate the non-Euclidean characteristics of graph data. Additionally, for semi-supervised graph learning tasks, we developed a pseudo error generator that spreads residual errors from training data to create a pseudo error for each unlabeled node. These pseudo errors are then utilized to train GNNs using DFA. Extensive experiments on 10 public benchmarks reveal that our learning framework outperforms not only previous non-BP methods but also the standard BP methods, and it exhibits excellent robustness against various types of noise and attacks.