Shichao Zhu

Xixun Lin, Zhiheng Zhou, Zhengyin Zhang et al.

Graph classification is a core task in graph data mining with widespread real-world applications. Recent advances in graph neural networks (GNNs) have led to substantial performance improvements for graph classification. However, existing GNNs are typically forced to make predictions even under high uncertainty or unknown conditions, resulting in unreliable decisions that can severely impact downstream tasks, particularly in safety-critical scenarios. To address this critical limitation, we propose AbstainGNN, a novel and theory-driven framework for graph classification with abstention, which enables GNNs to reject uncertain predictions instead of producing incorrect decisions. Specifically, AbstainGNN explicitly models both the predictive function and the abstention function, allowing for effective utilization of graph structural information. Moreover, unlike existing heuristic abstention methods, we theoretically characterize the trade-off between classification errors and rejection costs from a PAC-Bayesian generalization perspective, and derive a unified learning objective for model optimization. Guided by this theoretical insight, we further develop an efficient two-stage training strategy consisting of predictive function warm-start and abstention function calibration. Extensive experiments on five benchmark datasets show that AbstainGNN outperforms existing abstention methods, achieving superior classification performance under the same rejection rates.

Bo Xiong, Shichao Zhu, Mojtaba Nayyeri et al.

Recent knowledge graph (KG) embeddings have been advanced by hyperbolic geometry due to its superior capability for representing hierarchies. The topological structures of real-world KGs, however, are rather heterogeneous, i.e., a KG is composed of multiple distinct hierarchies and non-hierarchical graph structures. Therefore, a homogeneous (either Euclidean or hyperbolic) geometry is not sufficient for fairly representing such heterogeneous structures. To capture the topological heterogeneity of KGs, we present an ultrahyperbolic KG embedding (UltraE) in an ultrahyperbolic (or pseudo-Riemannian) manifold that seamlessly interleaves hyperbolic and spherical manifolds. In particular, we model each relation as a pseudo-orthogonal transformation that preserves the pseudo-Riemannian bilinear form. The pseudo-orthogonal transformation is decomposed into various operators (i.e., circular rotations, reflections and hyperbolic rotations), allowing for simultaneously modeling heterogeneous structures as well as complex relational patterns. Experimental results on three standard KGs show that UltraE outperforms previous Euclidean- and hyperbolic-based approaches.

Shichao Zhu, Chuan Zhou, Anfeng Cheng et al.

Self-supervised learning (especially contrastive learning) methods on heterogeneous graphs can effectively get rid of the dependence on supervisory data. Meanwhile, most existing representation learning methods embed the heterogeneous graphs into a single geometric space, either Euclidean or hyperbolic. This kind of single geometric view is usually not enough to observe the complete picture of heterogeneous graphs due to their rich semantics and complex structures. Under these observations, this paper proposes a novel self-supervised learning method, termed as Geometry Contrastive Learning (GCL), to better represent the heterogeneous graphs when supervisory data is unavailable. GCL views a heterogeneous graph from Euclidean and hyperbolic perspective simultaneously, aiming to make a strong merger of the ability of modeling rich semantics and complex structures, which is expected to bring in more benefits for downstream tasks. GCL maximizes the mutual information between two geometric views by contrasting representations at both local-local and local-global semantic levels. Extensive experiments on four benchmarks data sets show that the proposed approach outperforms the strong baselines, including both unsupervised methods and supervised methods, on three tasks, including node classification, node clustering and similarity search.

Zimeng Li, Shichao Zhu, Bin Shao et al.

Drug-drug interaction (DDI) prediction provides a drug combination strategy for systemically effective treatment. Previous studies usually model drug information constrained on a single view such as the drug itself, leading to incomplete and noisy information, which limits the accuracy of DDI prediction. In this work, we propose a novel multi- view drug substructure network for DDI prediction (MSN-DDI), which learns chemical substructures from both the representations of the single drug (intra-view) and the drug pair (inter-view) simultaneously and utilizes the substructures to update the drug representation iteratively. Comprehensive evaluations demonstrate that MSN-DDI has almost solved DDI prediction for existing drugs by achieving a relatively improved accuracy of 19.32% and an over 99% accuracy under the transductive setting. More importantly, MSN-DDI exhibits better generalization ability to unseen drugs with a relatively improved accuracy of 7.07% under more challenging inductive scenarios. Finally, MSN-DDI improves prediction performance for real-world DDI applications to new drugs.

Rui Xue, Shichao Zhu, Liang Qin et al.

Graph Neural Networks (GNNs) have emerged as powerful tools for modeling graph-structured data and have been widely used in recommender systems, such as for capturing complex user-item and item-item relations. However, most industrial deployments adopt a two-stage pipeline: GNNs are first pre-trained offline to generate node embeddings, which are then used as static features for downstream recommender systems. This decoupled paradigm leads to two key limitations: (1) high computational overhead, since large-scale GNN inference must be repeatedly executed to refresh embeddings; and (2) lack of joint optimization, as the gradient from the recommender system cannot directly influence the GNN learning process, causing the GNN to be suboptimally informative for the recommendation task. In this paper, we propose E2E-GRec, a novel end-to-end training framework that unifies GNN training with the recommender system. Our framework is characterized by three key components: (i) efficient subgraph sampling from a large-scale cross-domain heterogeneous graph to ensure training scalability and efficiency; (ii) a Graph Feature Auto-Encoder (GFAE) serving as an auxiliary self-supervised task to guide the GNN to learn structurally meaningful embeddings; and (iii) a two-level feature fusion mechanism combined with Gradnorm-based dynamic loss balancing, which stabilizes graph-aware multi-task end-to-end training. Extensive offline evaluations, online A/B tests (e.g., a +0.133% relative improvement in stay duration, a 0.3171% reduction in the average number of videos a user skips) on large-scale production data, together with theoretical analysis, demonstrate that E2E-GRec consistently surpasses traditional approaches, yielding significant gains across multiple recommendation metrics.

Luyang Zhang, Jialu Wang, Shichao Zhu et al.

Understanding how user preference evolves over time is a fundamental challenge central to modern digital ecosystems, for which Large Language Models (LLMs) are an increasingly prominent and popular approach due to their ability to comprehend the rich semantic context within behavioral data. A common practice is to use LLMs to predict a user's next action by directly generating a ranked list of preferred items. Although effective for short-term prediction, the end-to-end generation paradigm inherently limits personalization. Its opaque decision-making process obscures holistic user profiling and exacerbates popularity bias. To address these limitations, we propose Preference Evolution Tracking (PET), a framework that reframes the task as inferring a dynamic probability distribution over a stable and interpretable lattice of preference clusters. By applying logit-probing and generative classification techniques, PET infers a user's preference as a probability distribution, enabling transparent preference learning. On public benchmarks (Yelp, MovieLens), PET improves ranking quality by up to 40% in NDCG over direct generation baselines. On a large-scale, real-world dataset from a short-video platform, it excels at ranking long-tail contents, significantly outperforming a SOTA production model by 7 times in the NDCG score. Ultimately, PET transforms the user profile model from direct preference list generation to a transparent distributional preference mapping, paving the way for more explainable, fair, and diverse personalization systems.

Shangbin Wu, Xu Yan, Xiaoliang Fan et al.

Learning the embeddings for urban regions from human mobility data can reveal the functionality of regions, and then enables the correlated but distinct tasks such as crime prediction. Human mobility data contains rich but abundant information, which yields to the comprehensive region embeddings for cross domain tasks. In this paper, we propose multi-graph fusion networks (MGFN) to enable the cross domain prediction tasks. First, we integrate the graphs with spatio-temporal similarity as mobility patterns through a mobility graph fusion module. Then, in the mobility pattern joint learning module, we design the multi-level cross-attention mechanism to learn the comprehensive embeddings from multiple mobility patterns based on intra-pattern and inter-pattern messages. Finally, we conduct extensive experiments on real-world urban datasets. Experimental results demonstrate that the proposed MGFN outperforms the state-of-the-art methods by up to 12.35% improvement.

Bo Xiong, Shichao Zhu, Nico Potyka et al.

Graph convolutional networks (GCNs) are powerful frameworks for learning embeddings of graph-structured data. GCNs are traditionally studied through the lens of Euclidean geometry. Recent works find that non-Euclidean Riemannian manifolds provide specific inductive biases for embedding hierarchical or spherical data. However, they cannot align well with data of mixed graph topologies. We consider a larger class of pseudo-Riemannian manifolds that generalize hyperboloid and sphere. We develop new geodesic tools that allow for extending neural network operations into geodesically disconnected pseudo-Riemannian manifolds. As a consequence, we derive a pseudo-Riemannian GCN that models data in pseudo-Riemannian manifolds of constant nonzero curvature in the context of graph neural networks. Our method provides a geometric inductive bias that is sufficiently flexible to model mixed heterogeneous topologies like hierarchical graphs with cycles. We demonstrate the representational capabilities of this method by applying it to the tasks of graph reconstruction, node classification and link prediction on a series of standard graphs with mixed topologies. Empirical results demonstrate that our method outperforms Riemannian counterparts when embedding graphs of complex topologies.

Shichao Zhu, Shirui Pan, Chuan Zhou et al.

While numerous approaches have been developed to embed graphs into either Euclidean or hyperbolic spaces, they do not fully utilize the information available in graphs, or lack the flexibility to model intrinsic complex graph geometry. To utilize the strength of both Euclidean and hyperbolic geometries, we develop a novel Geometry Interaction Learning (GIL) method for graphs, a well-suited and efficient alternative for learning abundant geometric properties in graph. GIL captures a more informative internal structural features with low dimensions while maintaining conformal invariance of each space. Furthermore, our method endows each node the freedom to determine the importance of each geometry space via a flexible dual feature interaction learning and probability assembling mechanism. Promising experimental results are presented for five benchmark datasets on node classification and link prediction tasks.