Liang Zhu

Jintang Li, Ruofan Wu, Wangbin Sun et al.

The last years have witnessed the emergence of a promising self-supervised learning strategy, referred to as masked autoencoding. However, there is a lack of theoretical understanding of how masking matters on graph autoencoders (GAEs). In this work, we present masked graph autoencoder (MaskGAE), a self-supervised learning framework for graph-structured data. Different from standard GAEs, MaskGAE adopts masked graph modeling (MGM) as a principled pretext task - masking a portion of edges and attempting to reconstruct the missing part with partially visible, unmasked graph structure. To understand whether MGM can help GAEs learn better representations, we provide both theoretical and empirical evidence to comprehensively justify the benefits of this pretext task. Theoretically, we establish close connections between GAEs and contrastive learning, showing that MGM significantly improves the self-supervised learning scheme of GAEs. Empirically, we conduct extensive experiments on a variety of graph benchmarks, demonstrating the superiority of MaskGAE over several state-of-the-arts on both link prediction and node classification tasks.

Zhu Liang, Matthew R. Carbone, Wei Chen et al.

A new semi-supervised machine learning method for the discovery of structure-spectrum relationships is developed and demonstrated using the specific example of interpreting X-ray absorption near-edge structure (XANES) spectra. This method constructs a one-to-one mapping between individual structure descriptors and spectral trends. Specifically, an adversarial autoencoder is augmented with a novel rank constraint (RankAAE). The RankAAE methodology produces a continuous and interpretable latent space, where each dimension can track an individual structure descriptor. As a part of this process, the model provides a robust and quantitative measure of the structure-spectrum relationship by decoupling intertwined spectral contributions from multiple structural characteristics. This makes it ideal for spectral interpretation and the discovery of new descriptors. The capability of this procedure is showcased by considering five local structure descriptors and a database of over fifty thousand simulated XANES spectra across eight first-row transition metal oxide families. The resulting structure-spectrum relationships not only reproduce known trends in the literature, but also reveal unintuitive ones that are visually indiscernible in large data sets. The results suggest that the RankAAE methodology has great potential to assist researchers to interpret complex scientific data, test physical hypotheses, and reveal new patterns that extend scientific insight.

Runshi Zhang, Hao Mo, Junchen Wang et al.

Complicated image registration is a key issue in medical image analysis, and deep learning-based methods have achieved better results than traditional methods. The methods include ConvNet-based and Transformer-based methods. Although ConvNets can effectively utilize local information to reduce redundancy via small neighborhood convolution, the limited receptive field results in the inability to capture global dependencies. Transformers can establish long-distance dependencies via a self-attention mechanism; however, the intense calculation of the relationships among all tokens leads to high redundancy. We propose a novel unsupervised image registration method named the unified Transformer and superresolution (UTSRMorph) network, which can enhance feature representation learning in the encoder and generate detailed displacement fields in the decoder to overcome these problems. We first propose a fusion attention block to integrate the advantages of ConvNets and Transformers, which inserts a ConvNet-based channel attention module into a multihead self-attention module. The overlapping attention block, a novel cross-attention method, uses overlapping windows to obtain abundant correlations with match information of a pair of images. Then, the blocks are flexibly stacked into a new powerful encoder. The decoder generation process of a high-resolution deformation displacement field from low-resolution features is considered as a superresolution process. Specifically, the superresolution module was employed to replace interpolation upsampling, which can overcome feature degradation. UTSRMorph was compared to state-of-the-art registration methods in the 3D brain MR (OASIS, IXI) and MR-CT datasets. The qualitative and quantitative results indicate that UTSRMorph achieves relatively better performance. The code and datasets are publicly available at https://github.com/Runshi-Zhang/UTSRMorph.

Jintang Li, Sheng Tian, Ruofan Wu et al.

The prevalence of large-scale graphs poses great challenges in time and storage for training and deploying graph neural networks (GNNs). Several recent works have explored solutions for pruning the large original graph into a small and highly-informative one, such that training and inference on the pruned and large graphs have comparable performance. Although empirically effective, current researches focus on static or non-temporal graphs, which are not directly applicable to dynamic scenarios. In addition, they require labels as ground truth to learn the informative structure, limiting their applicability to new problem domains where labels are hard to obtain. To solve the dilemma, we propose and study the problem of unsupervised graph pruning on dynamic graphs. We approach the problem by our proposed STEP, a self-supervised temporal pruning framework that learns to remove potentially redundant edges from input dynamic graphs. From a technical and industrial viewpoint, our method overcomes the trade-offs between the performance and the time & memory overheads. Our results on three real-world datasets demonstrate the advantages on improving the efficacy, robustness, and efficiency of GNNs on dynamic node classification tasks. Most notably, STEP is able to prune more than 50% of edges on a million-scale industrial graph Alipay (7M nodes, 21M edges) while approximating up to 98% of the original performance. Code is available at https://github.com/EdisonLeeeee/STEP.