Hyperbolic Contrastive Learning with Model-augmentation for Knowledge-aware Recommendation

Benefiting from the effectiveness of graph neural networks (GNNs) and contrastive learning, GNN-based contrastive learning has become mainstream for knowledge-aware recommendation. However, most existing contrastive learning-based methods have difficulties in effectively capturing the underlying hierarchical structure within user-item bipartite graphs and knowledge graphs. Moreover, they commonly generate positive samples for contrastive learning by perturbing the graph structure, which may lead to a shift in user preference learning. To overcome these limitations, we propose hyperbolic contrastive learning with model-augmentation for knowledge-aware recommendation. To capture the intrinsic hierarchical graph structures, we first design a novel Lorentzian knowledge aggregation mechanism, which enables more effective representations of users and items. Then, we propose three model-level augmentation techniques to assist Hyperbolic contrastive learning. Different from the classical structure-level augmentation (e.g., edge dropping), the proposed model-augmentations can avoid preference shifts between the augmented positive pair. Finally, we conduct extensive experiments to demonstrate the superiority (maximum improvement of $11.03\%$) of proposed methods over existing baselines.

GDiffRetro: Retrosynthesis Prediction with Dual Graph Enhanced Molecular Representation and Diffusion Generation

Retrosynthesis prediction focuses on identifying reactants capable of synthesizing a target product. Typically, the retrosynthesis prediction involves two phases: Reaction Center Identification and Reactant Generation. However, we argue that most existing methods suffer from two limitations in the two phases: (i) Existing models do not adequately capture the ``face'' information in molecular graphs for the reaction center identification. (ii) Current approaches for the reactant generation predominantly use sequence generation in a 2D space, which lacks versatility in generating reasonable distributions for completed reactive groups and overlooks molecules' inherent 3D properties. To overcome the above limitations, we propose GDiffRetro. For the reaction center identification, GDiffRetro uniquely integrates the original graph with its corresponding dual graph to represent molecular structures, which helps guide the model to focus more on the faces in the graph. For the reactant generation, GDiffRetro employs a conditional diffusion model in 3D to further transform the obtained synthon into a complete reactant. Our experimental findings reveal that GDiffRetro outperforms state-of-the-art semi-template models across various evaluative metrics.

Large Language Models as Topological Structure Enhancers for Text-Attributed Graphs

The latest advancements in large language models (LLMs) have revolutionized the field of natural language processing (NLP). Inspired by the success of LLMs in NLP tasks, some recent work has begun investigating the potential of applying LLMs in graph learning tasks. However, most of the existing work focuses on utilizing LLMs as powerful node feature augmenters, leaving employing LLMs to enhance graph topological structures an understudied problem. In this work, we explore how to leverage the information retrieval and text generation capabilities of LLMs to refine/enhance the topological structure of text-attributed graphs (TAGs) under the node classification setting. First, we propose using LLMs to help remove unreliable edges and add reliable ones in the TAG. Specifically, we first let the LLM output the semantic similarity between node attributes through delicate prompt designs, and then perform edge deletion and edge addition based on the similarity. Second, we propose using pseudo-labels generated by the LLM to improve graph topology, that is, we introduce the pseudo-label propagation as a regularization to guide the graph neural network (GNN) in learning proper edge weights. Finally, we incorporate the two aforementioned LLM-based methods for graph topological refinement into the process of GNN training, and perform extensive experiments on four real-world datasets. The experimental results demonstrate the effectiveness of LLM-based graph topology refinement (achieving a 0.15%--2.47% performance gain on public benchmarks).