arXiv subjects

Chuan-Xian Ren

Publications and source records attributed to Chuan-Xian Ren.

At least 19 recordsLinked to original sources

arXiv2026

Pair-Centric Graph Rewiring for Over-Squashing via Optimal Transport-Guided Communication Alignment

Message-passing neural networks (MPNNs) often struggle when task-relevant information is distributed across distant regions of a graph, since local propagation must compress remote signals through limited structural interfaces. Graph rewiring provides a structural response to over-squashing. Most existing methods rely on edge-level bottleneck scores or graph-level connectivity surrogates. With a limited rewiring budget, the key question is which pairwise communications most need structural support. This paper proposes PairAlign, a pair-centric graph rewiring framework that makes this question explicit through demand-support shortage. Specifically, PairAlign combines original-graph structural demand with current-graph finite-hop propagation support; their ratio highlights interactions whose communication demand is poorly supported by topology, and our theory shows that this score provides a computable proxy for the corresponding Jacobian-based shortage with a pair-level interpretation of over-squashing. Our theory reveals a two-sided effect of edge insertion: a new edge can create useful walks and simultaneously dilute existing normalized transition mass. Guided by this observation, PairAlign optimizes shortage to favor edge additions that alleviate over-squashing. Beyond selecting useful additions, PairAlign further introduces an Optimal Transport-guided rewiring mechanism to coordinate the finite edge budget for pair-level structural compatibility and shortage-target coverage. It formulates communication alignment between the candidate edge budget and the shortage targets, and the theory shows that this allocation covers shortage targets more broadly and effectively than a greedy-local assignment. Experiments on standard graph benchmarks show PairAlign's improvement across message-passing backbones, validating pair-level repair as an effective route for alleviating over-squashing.

cs.LG↗

arXiv2026

Network Denoising Revisited: A Ricci-Flow-Inspired Graph Diffusion Method

Networks provide a fundamental representation of relationships among entities. However, real-world networks are often corrupted by noise caused by measurement errors and inherent stochasticity, hindering the discovery of meaningful structure. Most denoising methods rely on similarity-driven diffusion and ignore the non-Euclidean geometry of graphs, where local variations induce heterogeneous information transport. This motivates a geometric revisit of network denoising. In this work, we propose Ricci-Diffusion, a curvature-guided graph diffusion method inspired by Ricci flow. Specifically, Ricci-Diffusion exhibits a Ricci-flow-like evolution, in which relative edge-level curvature modulates local transport in the diffusion kernel and guides edge-weight updates toward a more regular graph geometry. We further provide a theoretical analysis showing that curvature can distinguish graph structures that common similarity-driven diffusion kernels fail to separate, and that curvature induces first-order corrections in one-step diffusion updates. The resulting diffusion process explicitly characterizes transport heterogeneity across local geometries and admits theoretical convergence to a stable denoised network. Results on real-world and synthetic graphs show that curvature-guided updates and curvature homogenization improve structure recovery and downstream performance.

cs.SI↗

arXiv2026

Curvature-Guided Geometric Representation for Protein-Ligand Binding Affinity Prediction

Protein-ligand binding affinity (PLA) prediction is critical in drug discovery. Despite the notable advancements in machine learning-based approaches, existing methods struggle to jointly characterize local geometric organization and globally coordinated cross-molecular interactions, limiting their ability to model complex binding mechanisms. Here, we propose RicciBind, a geometric representation framework that integrates curvature-guided hierarchical structure learning with optimal transport (OT)-based cross-domain alignment to model molecular interactions. Specifically, RicciBind leverages Ricci curvature to capture local interaction tightness within molecular structures, enhancing structural awareness and organizing atomic interactions into curvature-aware hierarchical representations. An OT-based cluster matching mechanism then aligns protein and ligand clusters across heterogeneous domains under geometric constraints, enabling globally consistent correspondences and revealing higher-order interaction patterns beyond local neighborhoods. By coupling curvature-guided structure encoding with OT-driven cross-domain alignment, RicciBind effectively models complex interaction semantics and substantially improves both the accuracy and interpretability of binding affinity prediction. Extensive experiments demonstrate that RicciBind achieved superior predictive performance and generalization across PLA benchmarks and virtual screening tasks. Ablation studies further confirmed the essential role of Ricci curvature in enhancing molecular interaction representations.

cs.LG↗

arXiv2026

Curvature-Informed Potential Energy Surface for Protein-Ligand Binding Affinity Prediction

Accurate prediction of protein-ligand binding affinity is essential for structure-based drug discovery. Recent geometric deep learning methods have achieved promising performance by representing protein-ligand complexes as three-dimensional graphs. However, most existing approaches mainly rely on static interaction geometry from a single bound conformation, while neglecting molecular flexibility and binding-induced conformational changes. To address this limitation, we propose a curvature-informed potential energy surface (CPES) graph neural network for protein-ligand binding affinity prediction, which incorporates physics-informed curvature representations to model conformational flexibility. CPES first derives curvature spectral descriptors from the Hessian of the potential energy surface evaluated at equilibrium configurations, whose eigenvalues define the local principal curvatures of the potential energy surface. It then uses spectral cross-attention to compare the unbound ligand and protein with the bound complex, thereby capturing binding-induced changes in conformational dynamics. In parallel, hierarchical protein-ligand interaction representations are learned from static structural features through geometry-aware message passing, soft clustering, and bidirectional cross-attention. Finally, CPES fuses the curvature-informed dynamic representations with static interaction representations for affinity regression. Extensive evaluations on multiple benchmark datasets demonstrate that CPES achieves improved predictive performance and offers physical interpretability.

cs.LG↗

arXiv2026

Locality-aware Private Class Identification for Domain Adaptation with Extreme Label Shift

Domain adaptation aims to transfer knowledge from a labeled source domain to an unlabeled target domain with different distributions. In real-world scenarios, the label spaces of the two domains often have an inclusion relationship, where some classes exist only in one domain but not the other. These non-overlapping classes are referred to as private classes. Identifying private class samples and mitigating their adverse effects is critical in the literature. Existing methods rely on the assumption that shifts in private classes are large enough to be considered outliers. However, the variance within a single shared class can be significantly larger than the difference between a private class and another shared class, challenging this assumption. Consequently, private classes substantially increase the difficulty of cross-domain classification. To address these issues, based on local transportation and metric properties of optimal transport (OT), a locality-aware private class identification approach is proposed in the form of a score function on transport mass. The effectiveness of the proposed approach is theoretically proven, highlighting the score function's strong ability to distinguish between shared and private class samples. Building on this, we introduce a reliable OT-based method (ReOT) for domain adaptation under severe label shift. ReOT minimizes classification risk while learning the separated cluster structure between the identified shared classes and private classes, effectively avoiding mismatch between shared-private sample pairs, thus ensuring that important knowledge is reliably transported intra-class to mitigate class-conditional discrepancy. Furthermore, a generalization upper bound of the target risk is provided for extreme label shift scenarios, which can be minimized by ReOT. Extensive experiments on benchmarks validate the effectiveness of ReOT.

cs.AI↗

arXiv2025

A Generalized Label Shift Perspective for Cross-Domain Gaze Estimation

Aiming to generalize the well-trained gaze estimation model to new target domains, Cross-domain Gaze Estimation (CDGE) is developed for real-world application scenarios. Existing CDGE methods typically extract the domain-invariant features to mitigate domain shift in feature space, which is proved insufficient by Generalized Label Shift (GLS) theory. In this paper, we introduce a novel GLS perspective to CDGE and modelize the cross-domain problem by label and conditional shift problem. A GLS correction framework is presented and a feasible realization is proposed, in which a importance reweighting strategy based on truncated Gaussian distribution is introduced to overcome the continuity challenges in label shift correction. To embed the reweighted source distribution to conditional invariant learning, we further derive a probability-aware estimation of conditional operator discrepancy. Extensive experiments on standard CDGE tasks with different backbone models validate the superior generalization capability across domain and applicability on various models of proposed method.

cs.CV↗

arXiv2025

CWFBind: Geometry-Awareness for Fast and Accurate Protein-Ligand Docking

Accurately predicting the binding conformation of small-molecule ligands to protein targets is a critical step in rational drug design. Although recent deep learning-based docking surpasses traditional methods in speed and accuracy, many approaches rely on graph representations and language model-inspired encoders while neglecting critical geometric information, resulting in inaccurate pocket localization and unrealistic binding conformations. In this study, we introduce CWFBind, a weighted, fast, and accurate docking method based on local curvature features. Specifically, we integrate local curvature descriptors during the feature extraction phase to enrich the geometric representation of both proteins and ligands, complementing existing chemical, sequence, and structural features. Furthermore, we embed degree-aware weighting mechanisms into the message passing process, enhancing the model's ability to capture spatial structural distinctions and interaction strengths. To address the class imbalance challenge in pocket prediction, CWFBind employs a ligand-aware dynamic radius strategy alongside an enhanced loss function, facilitating more precise identification of binding regions and key residues. Comprehensive experimental evaluations demonstrate that CWFBind achieves competitive performance across multiple docking benchmarks, offering a balanced trade-off between accuracy and efficiency.

cs.CV↗

arXiv2025

Multi-Sequence Parotid Gland Lesion Segmentation via Expert Text-Guided Segment Anything Model

Parotid gland lesion segmentation is essential for the treatment of parotid gland diseases. However, due to the variable size and complex lesion boundaries, accurate parotid gland lesion segmentation remains challenging. Recently, the Segment Anything Model (SAM) fine-tuning has shown remarkable performance in the field of medical image segmentation. Nevertheless, SAM's interaction segmentation model relies heavily on precise lesion prompts (points, boxes, masks, etc.), which are very difficult to obtain in real-world applications. Besides, current medical image segmentation methods are automatically generated, ignoring the domain knowledge of medical experts when performing segmentation. To address these limitations, we propose the parotid gland segment anything model (PG-SAM), an expert diagnosis text-guided SAM incorporating expert domain knowledge for cross-sequence parotid gland lesion segmentation. Specifically, we first propose an expert diagnosis report guided prompt generation module that can automatically generate prompt information containing the prior domain knowledge to guide the subsequent lesion segmentation process. Then, we introduce a cross-sequence attention module, which integrates the complementary information of different modalities to enhance the segmentation effect. Finally, the multi-sequence image features and generated prompts are feed into the decoder to get segmentation result. Experimental results demonstrate that PG-SAM achieves state-of-the-art performance in parotid gland lesion segmentation across three independent clinical centers, validating its clinical applicability and the effectiveness of diagnostic text for enhancing image segmentation in real-world clinical settings.

cs.CV↗

arXiv2025

Partial Domain Adaptation via Importance Sampling-based Shift Correction

Partial domain adaptation (PDA) is a challenging task in real-world machine learning scenarios. It aims to transfer knowledge from a labeled source domain to a related unlabeled target domain, where the support set of the source label distribution subsumes the target one. Previous PDA works managed to correct the label distribution shift by weighting samples in the source domain. However, the simple reweighing technique cannot explore the latent structure and sufficiently use the labeled data, and then models are prone to over-fitting on the source domain. In this work, we propose a novel importance sampling-based shift correction (IS$^2$C) method, where new labeled data are sampled from a built sampling domain, whose label distribution is supposed to be the same as the target domain, to characterize the latent structure and enhance the generalization ability of the model. We provide theoretical guarantees for IS$^2$C by proving that the generalization error can be sufficiently dominated by IS$^2$C. In particular, by implementing sampling with the mixture distribution, the extent of shift between source and sampling domains can be connected to generalization error, which provides an interpretable way to build IS$^2$C. To improve knowledge transfer, an optimal transport-based independence criterion is proposed for conditional distribution alignment, where the computation of the criterion can be adjusted to reduce the complexity from $\mathcal{O}(n^3)$ to $\mathcal{O}(n^2)$ in realistic PDA scenarios. Extensive experiments on PDA benchmarks validate the theoretical results and demonstrate the effectiveness of our IS$^2$C over existing methods.

cs.LG↗

arXiv2025

A Physics-preserved Transfer Learning Method for Differential Equations

While data-driven methods such as neural operator have achieved great success in solving differential equations (DEs), they suffer from domain shift problems caused by different learning environments (with data bias or equation changes), which can be alleviated by transfer learning (TL). However, existing TL methods adopted in DEs problems lack either generalizability in general DEs problems or physics preservation during training. In this work, we focus on a general transfer learning method that adaptively correct the domain shift and preserve physical information. Mathematically, we characterize the data domain as product distribution and the essential problems as distribution bias and operator bias. A Physics-preserved Optimal Tensor Transport (POTT) method that simultaneously admits generalizability to common DEs and physics preservation of specific problem is proposed to adapt the data-driven model to target domain utilizing the push-forward distribution induced by the POTT map. Extensive experiments demonstrate the superior performance, generalizability and physics preservation of the proposed POTT method.

cs.LG↗

arXiv2025

Bi-level Unbalanced Optimal Transport for Partial Domain Adaptation

Partial domain adaptation (PDA) problem requires aligning cross-domain samples while distinguishing the outlier classes for accurate knowledge transfer. The widely used weighting framework tries to address the outlier classes by introducing the reweighed source domain with a similar label distribution to the target domain. However, the empirical modeling of weights can only characterize the sample-wise relations, which leads to insufficient exploration of cluster structures, and the weights could be sensitive to the inaccurate prediction and cause confusion on the outlier classes. To tackle these issues, we propose a Bi-level Unbalanced Optimal Transport (BUOT) model to simultaneously characterize the sample-wise and class-wise relations in a unified transport framework. Specifically, a cooperation mechanism between sample-level and class-level transport is introduced, where the sample-level transport provides essential structure information for the class-level knowledge transfer, while the class-level transport supplies discriminative information for the outlier identification. The bi-level transport plan provides guidance for the alignment process. By incorporating the label-aware transport cost, the local transport structure is ensured and a fast computation formulation is derived to improve the efficiency. Extensive experiments on benchmark datasets validate the competitiveness of BUOT.

cs.LG↗

arXiv2025

Soft-Masked Semi-Dual Optimal Transport for Partial Domain Adaptation

Visual domain adaptation aims to learn discriminative and domain-invariant representation for an unlabeled target domain by leveraging knowledge from a labeled source domain. Partial domain adaptation (PDA) is a general and practical scenario in which the target label space is a subset of the source one. The challenges of PDA exist due to not only domain shift but also the non-identical label spaces of domains. In this paper, a Soft-masked Semi-dual Optimal Transport (SSOT) method is proposed to deal with the PDA problem. Specifically, the class weights of domains are estimated, and then a reweighed source domain is constructed, which is favorable in conducting class-conditional distribution matching with the target domain. A soft-masked transport distance matrix is constructed by category predictions, which will enhance the class-oriented representation ability of optimal transport in the shared feature space. To deal with large-scale optimal transport problems, the semi-dual formulation of the entropy-regularized Kantorovich problem is employed since it can be optimized by gradient-based algorithms. Further, a neural network is exploited to approximate the Kantorovich potential due to its strong fitting ability. This network parametrization also allows the generalization of the dual variable outside the supports of the input distribution. The SSOT model is built upon neural networks, which can be optimized alternately in an end-to-end manner. Extensive experiments are conducted on four benchmark datasets to demonstrate the effectiveness of SSOT.

cs.CV↗

arXiv2024

COD: Learning Conditional Invariant Representation for Domain Adaptation Regression

Aiming to generalize the label knowledge from a source domain with continuous outputs to an unlabeled target domain, Domain Adaptation Regression (DAR) is developed for complex practical learning problems. However, due to the continuity problem in regression, existing conditional distribution alignment theory and methods with discrete prior, which are proven to be effective in classification settings, are no longer applicable. In this work, focusing on the feasibility problems in DAR, we establish the sufficiency theory for the regression model, which shows the generalization error can be sufficiently dominated by the cross-domain conditional discrepancy. Further, to characterize conditional discrepancy with continuous conditioning variable, a novel Conditional Operator Discrepancy (COD) is proposed, which admits the metric property on conditional distributions via the kernel embedding theory. Finally, to minimize the discrepancy, a COD-based conditional invariant representation learning model is proposed, and the reformulation is derived to show that reasonable modifications on moment statistics can further improve the discriminability of the adaptation model. Extensive experiments on standard DAR datasets verify the validity of theoretical results and the superiority over SOTA DAR methods.

cs.LG↗

arXiv2024

Geometric Understanding of Discriminability and Transferability for Visual Domain Adaptation

To overcome the restriction of identical distribution assumption, invariant representation learning for unsupervised domain adaptation (UDA) has made significant advances in computer vision and pattern recognition communities. In UDA scenario, the training and test data belong to different domains while the task model is learned to be invariant. Recently, empirical connections between transferability and discriminability have received increasing attention, which is the key to understanding the invariant representations. However, theoretical study of these abilities and in-depth analysis of the learned feature structures are unexplored yet. In this work, we systematically analyze the essentials of transferability and discriminability from the geometric perspective. Our theoretical results provide insights into understanding the co-regularization relation and prove the possibility of learning these abilities. From methodology aspect, the abilities are formulated as geometric properties between domain/cluster subspaces (i.e., orthogonality and equivalence) and characterized as the relation between the norms/ranks of multiple matrices. Two optimization-friendly learning principles are derived, which also ensure some intuitive explanations. Moreover, a feasible range for the co-regularization parameters is deduced to balance the learning of geometric structures. Based on the theoretical results, a geometry-oriented model is proposed for enhancing the transferability and discriminability via nuclear norm optimization. Extensive experiment results validate the effectiveness of the proposed model in empirical applications, and verify that the geometric abilities can be sufficiently learned in the derived feasible range.

cs.CV↗

arXiv2024

When Invariant Representation Learning Meets Label Shift: Insufficiency and Theoretical Insights

As a crucial step toward real-world learning scenarios with changing environments, dataset shift theory and invariant representation learning algorithm have been extensively studied to relax the identical distribution assumption in classical learning setting. Among the different assumptions on the essential of shifting distributions, generalized label shift (GLS) is the latest developed one which shows great potential to deal with the complex factors within the shift. In this paper, we aim to explore the limitations of current dataset shift theory and algorithm, and further provide new insights by presenting a comprehensive understanding of GLS. From theoretical aspect, two informative generalization bounds are derived, and the GLS learner is proved to be sufficiently close to optimal target model from the Bayesian perspective. The main results show the insufficiency of invariant representation learning, and prove the sufficiency and necessity of GLS correction for generalization, which provide theoretical supports and innovations for exploring generalizable model under dataset shift. From methodological aspect, we provide a unified view of existing shift correction frameworks, and propose a kernel embedding-based correction algorithm (KECA) to minimize the generalization error and achieve successful knowledge transfer. Both theoretical results and extensive experiment evaluations demonstrate the sufficiency and necessity of GLS correction for addressing dataset shift and the superiority of proposed algorithm.

cs.LG↗

arXiv2023

Adaptive Texture Filtering for Single-Domain Generalized Segmentation

Domain generalization in semantic segmentation aims to alleviate the performance degradation on unseen domains through learning domain-invariant features. Existing methods diversify images in the source domain by adding complex or even abnormal textures to reduce the sensitivity to domain specific features. However, these approaches depend heavily on the richness of the texture bank, and training them can be time-consuming. In contrast to importing textures arbitrarily or augmenting styles randomly, we focus on the single source domain itself to achieve generalization. In this paper, we present a novel adaptive texture filtering mechanism to suppress the influence of texture without using augmentation, thus eliminating the interference of domain-specific features. Further, we design a hierarchical guidance generalization network equipped with structure-guided enhancement modules, which purpose is to learn the domain-invariant generalized knowledge. Extensive experiments together with ablation studies on widely-used datasets are conducted to verify the effectiveness of the proposed model, and reveal its superiority over other state-of-the-art alternatives.

cs.CV↗

arXiv2022

Domain Adaptation and Image Classification via Deep Conditional Adaptation Network

Unsupervised domain adaptation aims to generalize the supervised model trained on a source domain to an unlabeled target domain. Marginal distribution alignment of feature spaces is widely used to reduce the domain discrepancy between the source and target domains. However, it assumes that the source and target domains share the same label distribution, which limits their application scope. In this paper, we consider a more general application scenario where the label distributions of the source and target domains are not the same. In this scenario, marginal distribution alignment-based methods will be vulnerable to negative transfer. To address this issue, we propose a novel unsupervised domain adaptation method, Deep Conditional Adaptation Network (DCAN), based on conditional distribution alignment of feature spaces. To be specific, we reduce the domain discrepancy by minimizing the Conditional Maximum Mean Discrepancy between the conditional distributions of deep features on the source and target domains, and extract the discriminant information from target domain by maximizing the mutual information between samples and the prediction labels. In addition, DCAN can be used to address a special scenario, Partial unsupervised domain adaptation, where the target domain category is a subset of the source domain category. Experiments on both unsupervised domain adaptation and Partial unsupervised domain adaptation show that DCAN achieves superior classification performance over state-of-the-art methods.

cs.CV↗

arXiv2022

Bures Joint Distribution Alignment with Dynamic Margin for Unsupervised Domain Adaptation

Unsupervised domain adaptation (UDA) is one of the prominent tasks of transfer learning, and it provides an effective approach to mitigate the distribution shift between the labeled source domain and the unlabeled target domain. Prior works mainly focus on aligning the marginal distributions or the estimated class-conditional distributions. However, the joint dependency among the feature and the label is crucial for the adaptation task and is not fully exploited. To address this problem, we propose the Bures Joint Distribution Alignment (BJDA) algorithm which directly models the joint distribution shift based on the optimal transport theory in the infinite-dimensional kernel spaces. Specifically, we propose a novel alignment loss term that minimizes the kernel Bures-Wasserstein distance between the joint distributions. Technically, BJDA can effectively capture the nonlinear structures underlying the data. In addition, we introduce a dynamic margin in contrastive learning phase to flexibly characterize the class separability and improve the discriminative ability of representations. It also avoids the cross-validation procedure to determine the margin parameter in traditional triplet loss based methods. Extensive experiments show that BJDA is very effective for the UDA tasks, as it outperforms state-of-the-art algorithms in most experimental settings. In particular, BJDA improves the average accuracy of UDA tasks by 2.8% on Adaptiope, 1.4% on Office-Caltech10, and 1.1% on ImageCLEF-DA.

cs.CV↗