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Huobin Tan

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AAAI Conference 2026 Conference Paper

GCL-OT: Graph Contrastive Learning with Optimal Transport for Heterophilic Text-Attributed Graphs

Yating Ren
Yikun Ban
Huobin Tan

Recently, structure–text contrastive learning has shown promising performance on text-attributed graphs by leveraging the complementary strengths of graph neural networks and language models. However, existing methods typically rely on homophily assumptions in similarity estimation and hard optimization objectives, which limit their applicability to heterophilic graphs. Although existing methods can mitigate heterophily through structural adjustments or neighbor aggregation, they usually treat textual embeddings as static targets, leading to suboptimal alignment. In this work, we identify the multi-granular heterophily in text-attributed graphs, including complete heterophily, partial heterophily, and latent homophily, which makes structure–text alignment particularly challenging due to mixed, noisy, and missing semantic correlations. To achieve flexible and bidirectional alignment, we propose GCL-OT, a novel graph contrastive learning framework with optimal transport, equipped with tailored mechanisms for each type of heterophily. Specifically, for partial heterophily, we design a RealSoftMax-based similarity estimator to emphasize key neighbor-word interactions while easing background noise. For complete heterophily, we introduce a prompt-based filter that adaptively excludes irrelevant noise during optimal transport alignment. Furthermore, we incorporate OT-guided soft supervision to uncover potential neighbors with similar semantics, enhancing the learning of latent homophily. Theoretical analysis shows that GCL-OT can improve the mutual information bound and Bayes error guarantees. Extensive experiments on nine benchmarks show that GCL-OT outperforms state-of-the-art methods, demonstrating its effectiveness and robustness.

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AAAI Conference 2026 Conference Paper

MoE-Guided Graph Diffusion for Oriented Molecule Design

Shuochen Li
Xiangqi Guo
Huobin Tan
Lei Shi

Designing molecules with desired properties, aka the oRiented molEcule Design (RED), is a fundamental task in chemistry and materials science. While graph diffusion models (GDMs) and reinforcement learning techniques (RL) show promise in molecule structure generation and property optimization stages individually, their integration in the unified RED task often suffers from poor compatibility. The large variance among candidate molecular structures generated by GDMs can be amplified in the iterative optimization process of RL, leading to slow and unstable convergence. In this work, motivated by the adaptive and divide-and-conquer characteristics of Mixture of Experts (MoE) architecture, we propose a novel framework called MoE-Guided Graph Diffusion Model (MEGD) that incorporates the MoE architecture to guide the orchestration of GDM and RL, promoting faster and more stable convergence in the design process. MEGD is evaluated on benchmark datasets optimizing the physical and chemical properties of AI-generated molecular structures. On all three datasets, our method outperforms the best of 9 alternative models by 7.73% on the target structural properties, while not penalizing other important application-level quality metrics of the generated molecules. A real-world case study on an emerging class of material, i.e., metal-organic framework, is also conducted, which further demonstrates the effectiveness of our method in accomplishing the RED task.

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