Liang Zhang

Jiaxi Lv, Liang Zhang, Yi Huang et al.

Recently, more and more research has focused on using Graph Neural Networks (GNN) to solve the Graph Similarity Computation problem (GSC), i.e., computing the Graph Edit Distance (GED) between two graphs. These methods treat GSC as an end-to-end learnable task, and the core of their architecture is the feature fusion modules to interact with the features of two graphs. Existing methods consider that graph-level embedding is difficult to capture the differences in local small structures between two graphs, and thus perform fine-grained feature fusion on node-level embedding can improve the accuracy, but leads to greater time and memory consumption in the training and inference phases. However, this paper proposes a novel graph-level fusion module Different Attention (DiffAtt), and demonstrates that graph-level fusion embeddings can substantially outperform these complex node-level fusion embeddings. We posit that the relative difference structure of the two graphs plays an important role in calculating their GED values. To this end, DiffAtt uses the difference between two graph-level embeddings as an attentional mechanism to capture the graph structural difference of the two graphs. Based on DiffAtt, a new GSC method, named Graph Edit Distance Learning via Different Attention (REDRAFT), is proposed, and experimental results demonstrate that REDRAFT achieves state-of-the-art performance in 23 out of 25 metrics in five benchmark datasets. Especially on MSE, it respectively outperforms the second best by 19.9%, 48.8%, 29.1%, 31.6%, and 2.2%. Moreover, we propose a quantitative test Remaining Subgraph Alignment Test (RESAT) to verify that among all graph-level fusion modules, the fusion embedding generated by DiffAtt can best capture the structural differences between two graphs.

Liang Zhang, Nathaniel Xu, Pengfei Yang et al.

Robust pedestrian trajectory forecasting is crucial to developing safe autonomous vehicles. Although previous works have studied adversarial robustness in the context of trajectory forecasting, some significant issues remain unaddressed. In this work, we try to tackle these crucial problems. Firstly, the previous definitions of robustness in trajectory prediction are ambiguous. We thus provide formal definitions for two kinds of robustness, namely label robustness and pure robustness. Secondly, as previous works fail to consider robustness about all points in a disturbance interval, we utilise a probably approximately correct (PAC) framework for robustness verification. Additionally, this framework can not only identify potential counterexamples, but also provides interpretable analyses of the original methods. Our approach is applied using a prototype tool named TrajPAC. With TrajPAC, we evaluate the robustness of four state-of-the-art trajectory prediction models -- Trajectron++, MemoNet, AgentFormer, and MID -- on trajectories from five scenes of the ETH/UCY dataset and scenes of the Stanford Drone Dataset. Using our framework, we also experimentally study various factors that could influence robustness performance.

Qiuyu Zhu, Liang Zhang, Qianxiong Xu et al.

Despite the success of Heterogeneous Graph Neural Networks (HGNNs) in modeling real-world Heterogeneous Information Networks (HINs), challenges such as expressiveness limitations and over-smoothing have prompted researchers to explore Graph Transformers (GTs) for enhanced HIN representation learning. However, research on GT in HINs remains limited, with two key shortcomings in existing work: (1) A node's neighbors at different distances in HINs convey diverse semantics. Unfortunately, existing methods ignore such differences and uniformly treat neighbors within a given distance in a coarse manner, which results in semantic confusion. (2) Nodes in HINs have various types, each with unique semantics. Nevertheless, existing methods mix nodes of different types during neighbor aggregation, hindering the capture of proper correlations between nodes of diverse types. To bridge these gaps, we design an innovative structure named (k,t)-ring neighborhood, where nodes are initially organized by their distance, forming different non-overlapping k-ring neighborhoods for each distance. Within each k-ring structure, nodes are further categorized into different groups according to their types, thus emphasizing the heterogeneity of both distances and types in HINs naturally. Based on this structure, we propose a novel Hierarchical Heterogeneous Graph Transformer (HHGT) model, which seamlessly integrates a Type-level Transformer for aggregating nodes of different types within each k-ring neighborhood, followed by a Ring-level Transformer for aggregating different k-ring neighborhoods in a hierarchical manner. Extensive experiments are conducted on downstream tasks to verify HHGT's superiority over 14 baselines, with a notable improvement of up to 24.75% in NMI and 29.25% in ARI for node clustering task on the ACM dataset compared to the best baseline.

Guangming Zhu, Siyuan Wang, Tianci Wu et al.

Free-hand sketches are appealing for humans as a universal tool to depict the visual world. Humans can recognize varied sketches of a category easily by identifying the concurrence and layout of the intrinsic semantic components of the category, since humans draw free-hand sketches based a common consensus that which types of semantic components constitute each sketch category. For example, an airplane should at least have a fuselage and wings. Based on this analysis, a semantic component-level memory module is constructed and embedded in the proposed structured sketch recognition network in this paper. The memory keys representing semantic components of each sketch category can be self-learned and enhance the recognition network's explainability. Our proposed networks can deal with different situations of sketch recognition, i.e., with or without semantic components labels of strokes. Experiments on the SPG and SketchIME datasets demonstrate the memory module's flexibility and the recognition network's explainability. The code and data are available at https://github.com/GuangmingZhu/SketchESC.

Liang Zhang, Kong Chen, Yuen Wu

Accurately and comprehensively representing crystal structures is critical for advancing machine learning in large-scale crystal materials simulations, however, effectively capturing and leveraging the intricate geometric and topological characteristics of crystal structures remains a core, long-standing challenge for most existing methods in crystal property prediction. Here, we propose MGT, a multi-view graph transformer framework that synergistically fuses SE3 invariant and SO3 equivariant graph representations, which respectively captures rotation-translation invariance and rotation equivariance in crystal geometries. To strategically incorporate these complementary geometric representations, we employ a lightweight mixture of experts router in MGT to adaptively adjust the weight assigned to SE3 and SO3 embeddings based on the specific target task. Compared with previous state-of-the-art models, MGT reduces the mean absolute error by up to 21% on crystal property prediction tasks through multi-task self-supervised pretraining. Ablation experiments and interpretable investigations confirm the effectiveness of each technique implemented in our framework. Additionally, in transfer learning scenarios including crystal catalyst adsorption energy and hybrid perovskite bandgap prediction, MGT achieves performance improvements of up to 58% over existing baselines, demonstrating domain-agnostic scalability across diverse application domains. As evidenced by the above series of studies, we believe that MGT can serve as useful model for crystal material property prediction, providing a valuable tool for the discovery of novel materials.

Huanyu Liu, Jianfeng Cai, Tingjia Zhang et al.

Flowcharts and mind maps, collectively known as flowmind, are vital in daily activities, with hand-drawn versions facilitating real-time collaboration. However, there's a growing need to digitize them for efficient processing. Automated conversion methods are essential to overcome manual conversion challenges. Existing sketch recognition methods face limitations in practical situations, being field-specific and lacking digital conversion steps. Our paper introduces the Flowmind2digital method and hdFlowmind dataset to address these challenges. Flowmind2digital, utilizing neural networks and keypoint detection, achieves a record 87.3% accuracy on our dataset, surpassing previous methods by 11.9%. The hdFlowmind dataset, comprising 1,776 annotated flowminds across 22 scenarios, outperforms existing datasets. Additionally, our experiments emphasize the importance of simple graphics, enhancing accuracy by 9.3%.