Author name cluster

Wei Ju 0001

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8 papers

1 author row

ICML Conference 2025 Conference Paper

DANCE: Dual Unbiased Expansion with Group-acquired Alignment for Out-of-distribution Graph Fairness Learning

Yifan Wang 0014
Hourun Li
Ling Yue
Zhiping Xiao 0001
Jia Yang
Changling Zhou
Wei Ju 0001
Ming Zhang 0004

Graph neural networks (GNNs) have shown strong performance in graph fairness learning, which aims to ensure that predictions are unbiased with respect to sensitive attributes. However, existing approaches usually assume that training and test data share the same distribution, which rarely holds in the real world. To tackle this challenge, we propose a novel approach named Dual Unbiased Expansion with Group-acquired Alignment (DANCE) for graph fairness learning under distribution shifts. The core idea of our DANCE is to synthesize challenging yet unbiased virtual graph data in both graph and hidden spaces, simulating distribution shifts from a data-centric view. Specifically, we introduce the unbiased Mixup in the hidden space, prioritizing minor groups to address the potential imbalance of sensitive attributes. Simultaneously, we conduct fairness-aware adversarial learning in the graph space to focus on challenging samples and improve model robustness. To further bridge the domain gap, we propose a group-acquired alignment objective that prioritizes negative pair groups with identical sensitive labels. Additionally, a representation disentanglement objective is adopted to decorrelate sensitive attributes and target representations for enhanced fairness. Extensive experiments demonstrate the superior effectiveness of the proposed DANCE.

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ICML Conference 2025 Conference Paper

ExLM: Rethinking the Impact of [MASK] Tokens in Masked Language Models

Kangjie Zheng
Junwei Yang
Siyue Liang
Bin Feng
Zequn Liu
Wei Ju 0001
Zhiping Xiao 0001
Ming Zhang 0004

Masked Language Models (MLMs) have achieved remarkable success in many self-supervised representation learning tasks. MLMs are trained by randomly masking portions of the input sequences with $\texttt{[MASK]}$ tokens and learning to reconstruct the original content based on the remaining context. This paper explores the impact of $\texttt{[MASK]}$ tokens on MLMs. Analytical studies show that masking tokens can introduce the corrupted semantics problem, wherein the corrupted context may convey multiple, ambiguous meanings. This problem is also a key factor affecting the performance of MLMs on downstream tasks. Based on these findings, we propose a novel enhanced-context MLM, ExLM. Our approach expands $\texttt{[MASK]}$ tokens in the input context and models the dependencies between these expanded states. This enhancement increases context capacity and enables the model to capture richer semantic information, effectively mitigating the corrupted semantics problem during pre-training. Experimental results demonstrate that ExLM achieves significant performance improvements in both text modeling and SMILES modeling tasks. Further analysis confirms that ExLM enriches semantic representations through context enhancement, and effectively reduces the semantic multimodality commonly observed in MLMs.

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ICLR Conference 2025 Conference Paper

SMI-Editor: Edit-based SMILES Language Model with Fragment-level Supervision

Kangjie Zheng
Siyue Liang
Junwei Yang
Bin Feng
Zequn Liu
Wei Ju 0001
Zhiping Xiao 0001
Ming Zhang 0004

SMILES, a crucial textual representation of molecular structures, has garnered significant attention as a foundation for pre-trained language models (LMs). However, most existing pre-trained SMILES LMs focus solely on the single-token level supervision during pre-training, failing to fully leverage the substructural information of molecules. This limitation makes the pre-training task overly simplistic, preventing the models from capturing richer molecular semantic information. Moreover, during pre-training, these SMILES LMs only process corrupted SMILES inputs, never encountering any valid SMILES, which leads to a train-inference mismatch. To address these challenges, we propose SMI-Editor, a novel edit-based pre-trained SMILES LM. SMI-Editor disrupts substructures within a molecule at random and feeds the resulting SMILES back into the model, which then attempts to restore the original SMILES through an editing process. This approach not only introduces fragment-level training signals, but also enables the use of valid SMILES as inputs, allowing the model to learn how to reconstruct complete molecules from these incomplete structures. As a result, the model demonstrates improved scalability and an enhanced ability to capture fragment-level molecular information. Experimental results show that SMI-Editor achieves state-of-the-art performance across multiple downstream molecular tasks, and even outperforming several 3D molecular representation models.

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ICML Conference 2025 Conference Paper

Sparse Causal Discovery with Generative Intervention for Unsupervised Graph Domain Adaptation

Junyu Luo 0002
Yuhao Tang
Yiwei Fu
Xiao Luo 0001
Zhizhuo Kou
Zhiping Xiao 0001
Wei Ju 0001
Wentao Zhang 0001

Unsupervised Graph Domain Adaptation (UGDA) leverages labeled source domain graphs to achieve effective performance in unlabeled target domains despite distribution shifts. However, existing methods often yield suboptimal results due to the entanglement of causal-spurious features and the failure of global alignment strategies. We propose SLOGAN (Sparse Causal Discovery with Generative Intervention), a novel approach that achieves stable graph representation transfer through sparse causal modeling and dynamic intervention mechanisms. Specifically, SLOGAN first constructs a sparse causal graph structure, leveraging mutual information bottleneck constraints to disentangle sparse, stable causal features while compressing domain-dependent spurious correlations through variational inference. To address residual spurious correlations, we innovatively design a generative intervention mechanism that breaks local spurious couplings through cross-domain feature recombination while maintaining causal feature semantic consistency via covariance constraints. Furthermore, to mitigate error accumulation in target domain pseudo-labels, we introduce a category-adaptive dynamic calibration strategy, ensuring stable discriminative learning. Extensive experiments on multiple real-world datasets demonstrate that SLOGAN significantly outperforms existing baselines.

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ICML Conference 2025 Conference Paper

Test-time Adaptation on Graphs via Adaptive Subgraph-based Selection and Regularized Prototypes

Yusheng Zhao
Qixin Zhang
Xiao Luo 0001
Junyu Luo 0002
Wei Ju 0001
Zhiping Xiao 0001
Ming Zhang 0004

Test-time adaptation aims to adapt a well-trained model using test data only, without accessing training data. It is a crucial topic in machine learning, enabling a wide range of applications in the real world, especially when it comes to data privacy. While existing works on test-time adaptation primarily focus on Euclidean data, research on non-Euclidean graph data remains scarce. Prevalent graph neural network methods could encounter serious performance degradation in the face of test-time domain shifts. In this work, we propose a novel method named Adaptive Subgraph-based Selection and Regularized Prototype Supervision (ASSESS) for reliable test-time adaptation on graphs. Specifically, to achieve flexible selection of reliable test graphs, ASSESS adopts an adaptive selection strategy based on fine-grained individual-level subgraph mutual information. Moreover, to utilize the information from both training and test graphs, ASSESS constructs semantic prototypes from the well-trained model as prior knowledge from the unknown training graphs and optimizes the posterior given the unlabeled test graphs. We also provide a theoretical analysis of the proposed algorithm. Extensive experiments verify the effectiveness of ASSESS against various baselines.

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ICML Conference 2024 Conference Paper

Hypergraph-enhanced Dual Semi-supervised Graph Classification

Wei Ju 0001
Zhengyang Mao
Siyu Yi
Yifang Qin
Yiyang Gu
Zhiping Xiao 0001
Yifan Wang 0014
Xiao Luo 0001

In this paper, we study semi-supervised graph classification, which aims at accurately predicting the categories of graphs in scenarios with limited labeled graphs and abundant unlabeled graphs. Despite the promising capability of graph neural networks (GNNs), they typically require a large number of costly labeled graphs, while a wealth of unlabeled graphs fail to be effectively utilized. Moreover, GNNs are inherently limited to encoding local neighborhood information using message-passing mechanisms, thus lacking the ability to model higher-order dependencies among nodes. To tackle these challenges, we propose a Hypergraph-Enhanced DuAL framework named HEAL for semi-supervised graph classification, which captures graph semantics from the perspective of the hypergraph and the line graph, respectively. Specifically, to better explore the higher-order relationships among nodes, we design a hypergraph structure learning to adaptively learn complex node dependencies beyond pairwise relations. Meanwhile, based on the learned hypergraph, we introduce a line graph to capture the interaction between hyperedges, thereby better mining the underlying semantic structures. Finally, we develop a relational consistency learning to facilitate knowledge transfer between the two branches and provide better mutual guidance. Extensive experiments on real-world graph datasets verify the effectiveness of the proposed method against existing state-of-the-art methods.

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ICML Conference 2024 Conference Paper

PGODE: Towards High-quality System Dynamics Modeling

Xiao Luo 0001
Yiyang Gu
Huiyu Jiang
Hang Zhou 0008
Jinsheng Huang
Wei Ju 0001
Zhiping Xiao 0001
Ming Zhang 0004

This paper studies the problem of modeling multi-agent dynamical systems, where agents could interact mutually to influence their behaviors. Recent research predominantly uses geometric graphs to depict these mutual interactions, which are then captured by powerful graph neural networks (GNNs). However, predicting interacting dynamics in challenging scenarios such as out-of-distribution shift and complicated underlying rules remains unsolved. In this paper, we propose a new approach named Prototypical Graph ODE (PGODE) to address the problem. The core of PGODE is to incorporate prototype decomposition from contextual knowledge into a continuous graph ODE framework. Specifically, PGODE employs representation disentanglement and system parameters to extract both object-level and system-level contexts from historical trajectories, which allows us to explicitly model their independent influence and thus enhances the generalization capability under system changes. Then, we integrate these disentangled latent representations into a graph ODE model, which determines a combination of various interacting prototypes for enhanced model expressivity. The entire model is optimized using an end-to-end variational inference framework to maximize the likelihood. Extensive experiments in both in-distribution and out-of-distribution settings validate the superiority of PGODE compared to various baselines.

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ICML Conference 2023 Conference Paper

HOPE: High-order Graph ODE For Modeling Interacting Dynamics

Xiao Luo 0001
Jingyang Yuan
Zijie Huang 0002
Huiyu Jiang
Yifang Qin
Wei Ju 0001
Ming Zhang 0004
Yizhou Sun

Leading graph ordinary differential equation (ODE) models have offered generalized strategies to model interacting multi-agent dynamical systems in a data-driven approach. They typically consist of a temporal graph encoder to get the initial states and a neural ODE-based generative model to model the evolution of dynamical systems. However, existing methods have severe deficiencies in capacity and efficiency due to the failure to model high-order correlations in long-term temporal trends. To tackle this, in this paper, we propose a novel model named High-order graph ODE (HOPE) for learning from dynamic interaction data, which can be naturally represented as a graph. It first adopts a twin graph encoder to initialize the latent state representations of nodes and edges, which consists of two branches to capture spatio-temporal correlations in complementary manners. More importantly, our HOPE utilizes a second-order graph ODE function which models the dynamics for both nodes and edges in the latent space respectively, which enables efficient learning of long-term dependencies from complex dynamical systems. Experiment results on a variety of datasets demonstrate both the effectiveness and efficiency of our proposed method.

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