Qianqian Xu

Yunrui Zhao, Qianqian Xu, Yangbangyan Jiang et al.

Positive-Unlabeled (PU) learning tries to learn binary classifiers from a few labeled positive examples with many unlabeled ones. Compared with ordinary semi-supervised learning, this task is much more challenging due to the absence of any known negative labels. While existing cost-sensitive-based methods have achieved state-of-the-art performances, they explicitly minimize the risk of classifying unlabeled data as negative samples, which might result in a negative-prediction preference of the classifier. To alleviate this issue, we resort to a label distribution perspective for PU learning in this paper. Noticing that the label distribution of unlabeled data is fixed when the class prior is known, it can be naturally used as learning supervision for the model. Motivated by this, we propose to pursue the label distribution consistency between predicted and ground-truth label distributions, which is formulated by aligning their expectations. Moreover, we further adopt the entropy minimization and Mixup regularization to avoid the trivial solution of the label distribution consistency on unlabeled data and mitigate the consequent confirmation bias. Experiments on three benchmark datasets validate the effectiveness of the proposed method.Code available at: https://github.com/Ray-rui/Dist-PU-Positive-Unlabeled-Learning-from-a-Label-Distribution-Perspective.

Zitai Wang, Qianqian Xu, Zhiyong Yang et al.

Traditional machine learning follows a close-set assumption that the training and test set share the same label space. While in many practical scenarios, it is inevitable that some test samples belong to unknown classes (open-set). To fix this issue, Open-Set Recognition (OSR), whose goal is to make correct predictions on both close-set samples and open-set samples, has attracted rising attention. In this direction, the vast majority of literature focuses on the pattern of open-set samples. However, how to evaluate model performance in this challenging task is still unsolved. In this paper, a systematic analysis reveals that most existing metrics are essentially inconsistent with the aforementioned goal of OSR: (1) For metrics extended from close-set classification, such as Open-set F-score, Youden's index, and Normalized Accuracy, a poor open-set prediction can escape from a low performance score with a superior close-set prediction. (2) Novelty detection AUC, which measures the ranking performance between close-set and open-set samples, ignores the close-set performance. To fix these issues, we propose a novel metric named OpenAUC. Compared with existing metrics, OpenAUC enjoys a concise pairwise formulation that evaluates open-set performance and close-set performance in a coupling manner. Further analysis shows that OpenAUC is free from the aforementioned inconsistency properties. Finally, an end-to-end learning method is proposed to minimize the OpenAUC risk, and the experimental results on popular benchmark datasets speak to its effectiveness. Project Page: https://github.com/wang22ti/OpenAUC.

Zongsheng Cao, Qianqian Xu, Zhiyong Yang et al.

Knowledge graph (KG) embeddings have shown great power in learning representations of entities and relations for link prediction tasks. Previous work usually embeds KGs into a single geometric space such as Euclidean space (zero curved), hyperbolic space (negatively curved) or hyperspherical space (positively curved) to maintain their specific geometric structures (e.g., chain, hierarchy and ring structures). However, the topological structure of KGs appears to be complicated, since it may contain multiple types of geometric structures simultaneously. Therefore, embedding KGs in a single space, no matter the Euclidean space, hyperbolic space or hyperspheric space, cannot capture the complex structures of KGs accurately. To overcome this challenge, we propose Geometry Interaction knowledge graph Embeddings (GIE), which learns spatial structures interactively between the Euclidean, hyperbolic and hyperspherical spaces. Theoretically, our proposed GIE can capture a richer set of relational information, model key inference patterns, and enable expressive semantic matching across entities. Experimental results on three well-established knowledge graph completion benchmarks show that our GIE achieves the state-of-the-art performance with fewer parameters.

Ke Ma, Qianqian Xu, Jinshan Zeng et al.

Rank aggregation with pairwise comparisons has shown promising results in elections, sports competitions, recommendations, and information retrieval. However, little attention has been paid to the security issue of such algorithms, in contrast to numerous research work on the computational and statistical characteristics. Driven by huge profits, the potential adversary has strong motivation and incentives to manipulate the ranking list. Meanwhile, the intrinsic vulnerability of the rank aggregation methods is not well studied in the literature. To fully understand the possible risks, we focus on the purposeful adversary who desires to designate the aggregated results by modifying the pairwise data in this paper. From the perspective of the dynamical system, the attack behavior with a target ranking list is a fixed point belonging to the composition of the adversary and the victim. To perform the targeted attack, we formulate the interaction between the adversary and the victim as a game-theoretic framework consisting of two continuous operators while Nash equilibrium is established. Then two procedures against HodgeRank and RankCentrality are constructed to produce the modification of the original data. Furthermore, we prove that the victims will produce the target ranking list once the adversary masters the complete information. It is noteworthy that the proposed methods allow the adversary only to hold incomplete information or imperfect feedback and perform the purposeful attack. The effectiveness of the suggested target attack strategies is demonstrated by a series of toy simulations and several real-world data experiments. These experimental results show that the proposed methods could achieve the attacker's goal in the sense that the leading candidate of the perturbed ranking list is the designated one by the adversary.

Peisong Wen, Qianqian Xu, Zhiyong Yang et al.

Stochastic optimization of the Area Under the Precision-Recall Curve (AUPRC) is a crucial problem for machine learning. Although various algorithms have been extensively studied for AUPRC optimization, the generalization is only guaranteed in the multi-query case. In this work, we present the first trial in the single-query generalization of stochastic AUPRC optimization. For sharper generalization bounds, we focus on algorithm-dependent generalization. There are both algorithmic and theoretical obstacles to our destination. From an algorithmic perspective, we notice that the majority of existing stochastic estimators are biased only when the sampling strategy is biased, and is leave-one-out unstable due to the non-decomposability. To address these issues, we propose a sampling-rate-invariant unbiased stochastic estimator with superior stability. On top of this, the AUPRC optimization is formulated as a composition optimization problem, and a stochastic algorithm is proposed to solve this problem. From a theoretical perspective, standard techniques of the algorithm-dependent generalization analysis cannot be directly applied to such a listwise compositional optimization problem. To fill this gap, we extend the model stability from instancewise losses to listwise losses and bridge the corresponding generalization and stability. Additionally, we construct state transition matrices to describe the recurrence of the stability, and simplify calculations by matrix spectrum. Practically, experimental results on three image retrieval datasets on speak to the effectiveness and soundness of our framework.

Shilong Bao, Qianqian Xu, Zhiyong Yang et al.

Collaborative Metric Learning (CML) has recently emerged as a popular method in recommendation systems (RS), closing the gap between metric learning and Collaborative Filtering. Following the convention of RS, existing methods exploit unique user representation in their model design. This paper focuses on a challenging scenario where a user has multiple categories of interests. Under this setting, we argue that the unique user representation might induce preference bias, especially when the item category distribution is imbalanced. To address this issue, we propose a novel method called \textit{Diversity-Promoting Collaborative Metric Learning} (DPCML), with the hope of considering the commonly ignored minority interest of the user. The key idea behind DPCML is to include a multiple set of representations for each user in the system. Based on this embedding paradigm, user preference toward an item is aggregated from different embeddings by taking the minimum item-user distance among the user embedding set. Furthermore, we observe that the diversity of the embeddings for the same user also plays an essential role in the model. To this end, we propose a \textit{diversity control regularization} term to accommodate the multi-vector representation strategy better. Theoretically, we show that DPCML could generalize well to unseen test data by tackling the challenge of the annoying operation that comes from the minimum value. Experiments over a range of benchmark datasets speak to the efficacy of DPCML.

Zongsheng Cao, Qianqian Xu, Zhiyong Yang et al.

Tensor factorization and distanced based models play important roles in knowledge graph completion (KGC). However, the relational matrices in KGC methods often induce a high model complexity, bearing a high risk of overfitting. As a remedy, researchers propose a variety of different regularizers such as the tensor nuclear norm regularizer. Our motivation is based on the observation that the previous work only focuses on the "size" of the parametric space, while leaving the implicit semantic information widely untouched. To address this issue, we propose a new regularizer, namely, Equivariance Regularizer (ER), which can suppress overfitting by leveraging the implicit semantic information. Specifically, ER can enhance the generalization ability of the model by employing the semantic equivariance between the head and tail entities. Moreover, it is a generic solution for both distance based models and tensor factorization based models. The experimental results indicate a clear and substantial improvement over the state-of-the-art relation prediction methods.

Peifeng Gao, Qianqian Xu, Peisong Wen et al.

In this paper, we extend original Neural Collapse Phenomenon by proving Generalized Neural Collapse hypothesis. We obtain Grassmannian Frame structure from the optimization and generalization of classification. This structure maximally separates features of every two classes on a sphere and does not require a larger feature dimension than the number of classes. Out of curiosity about the symmetry of Grassmannian Frame, we conduct experiments to explore if models with different Grassmannian Frames have different performance. As a result, we discover the Symmetric Generalization phenomenon. We provide a theorem to explain Symmetric Generalization of permutation. However, the question of why different directions of features can lead to such different generalization is still open for future investigation.

Tianwei Cao, Qianqian Xu, Zhiyong Yang et al.

Click-through rate (CTR) prediction, whose goal is to predict the probability of the user to click on an item, has become increasingly significant in the recommender systems. Recently, some deep learning models with the ability to automatically extract the user interest from his/her behaviors have achieved great success. In these work, the attention mechanism is used to select the user interested items in historical behaviors, improving the performance of the CTR predictor. Normally, these attentive modules can be jointly trained with the base predictor by using gradient descents. In this paper, we regard user interest modeling as a feature selection problem, which we call user interest selection. For such a problem, we propose a novel approach under the framework of the wrapper method, which is named Meta-Wrapper. More specifically, we use a differentiable module as our wrapping operator and then recast its learning problem as a continuous bilevel optimization. Moreover, we use a meta-learning algorithm to solve the optimization and theoretically prove its convergence. Meanwhile, we also provide theoretical analysis to show that our proposed method 1) efficiencies the wrapper-based feature selection, and 2) achieves better resistance to overfitting. Finally, extensive experiments on three public datasets manifest the superiority of our method in boosting the performance of CTR prediction.

Huiyang Shao, Qianqian Xu, Zhiyong Yang et al.

The Partial Area Under the ROC Curve (PAUC), typically including One-way Partial AUC (OPAUC) and Two-way Partial AUC (TPAUC), measures the average performance of a binary classifier within a specific false positive rate and/or true positive rate interval, which is a widely adopted measure when decision constraints must be considered. Consequently, PAUC optimization has naturally attracted increasing attention in the machine learning community within the last few years. Nonetheless, most of the existing methods could only optimize PAUC approximately, leading to inevitable biases that are not controllable. Fortunately, a recent work presents an unbiased formulation of the PAUC optimization problem via distributional robust optimization. However, it is based on the pair-wise formulation of AUC, which suffers from the limited scalability w.r.t. sample size and a slow convergence rate, especially for TPAUC. To address this issue, we present a simpler reformulation of the problem in an asymptotically unbiased and instance-wise manner. For both OPAUC and TPAUC, we come to a nonconvex strongly concave minimax regularized problem of instance-wise functions. On top of this, we employ an efficient solver enjoys a linear per-iteration computational complexity w.r.t. the sample size and a time-complexity of $O(ε^{-1/3})$ to reach a $ε$ stationary point. Furthermore, we find that the minimax reformulation also facilitates the theoretical analysis of generalization error as a byproduct. Compared with the existing results, we present new error bounds that are much easier to prove and could deal with hypotheses with real-valued outputs. Finally, extensive experiments on several benchmark datasets demonstrate the effectiveness of our method.

Wenzheng Hou, Qianqian Xu, Zhiyong Yang et al.

It is well-known that deep learning models are vulnerable to adversarial examples. Existing studies of adversarial training have made great progress against this challenge. As a typical trait, they often assume that the class distribution is overall balanced. However, long-tail datasets are ubiquitous in a wide spectrum of applications, where the amount of head class instances is larger than the tail classes. Under such a scenario, AUC is a much more reasonable metric than accuracy since it is insensitive toward class distribution. Motivated by this, we present an early trial to explore adversarial training methods to optimize AUC. The main challenge lies in that the positive and negative examples are tightly coupled in the objective function. As a direct result, one cannot generate adversarial examples without a full scan of the dataset. To address this issue, based on a concavity regularization scheme, we reformulate the AUC optimization problem as a saddle point problem, where the objective becomes an instance-wise function. This leads to an end-to-end training protocol. Furthermore, we provide a convergence guarantee of the proposed algorithm. Our analysis differs from the existing studies since the algorithm is asked to generate adversarial examples by calculating the gradient of a min-max problem. Finally, the extensive experimental results show the performance and robustness of our algorithm in three long-tail datasets.

Peifeng Gao, Qianqian Xu, Yibo Yang et al.

Neural Collapse (NC) is a well-known phenomenon of deep neural networks in the terminal phase of training (TPT). It is characterized by the collapse of features and classifier into a symmetrical structure, known as simplex equiangular tight frame (ETF). While there have been extensive studies on optimization characteristics showing the global optimality of neural collapse, little research has been done on the generalization behaviors during the occurrence of NC. Particularly, the important phenomenon of generalization improvement during TPT has been remaining in an empirical observation and lacking rigorous theoretical explanation. In this paper, we establish the connection between the minimization of CE and a multi-class SVM during TPT, and then derive a multi-class margin generalization bound, which provides a theoretical explanation for why continuing training can still lead to accuracy improvement on test set, even after the train accuracy has reached 100%. Additionally, our further theoretical results indicate that different alignment between labels and features in a simplex ETF can result in varying degrees of generalization improvement, despite all models reaching NC and demonstrating similar optimization performance on train set. We refer to this newly discovered property as "non-conservative generalization". In experiments, we also provide empirical observations to verify the indications suggested by our theoretical results.

Zitai Wang, Qianqian Xu, Zhiyong Yang et al.

Multi-label ranking, which returns multiple top-ranked labels for each instance, has a wide range of applications for visual tasks. Due to its complicated setting, prior arts have proposed various measures to evaluate model performances. However, both theoretical analysis and empirical observations show that a model might perform inconsistently on different measures. To bridge this gap, this paper proposes a novel measure named Top-K Pairwise Ranking (TKPR), and a series of analyses show that TKPR is compatible with existing ranking-based measures. In light of this, we further establish an empirical surrogate risk minimization framework for TKPR. On one hand, the proposed framework enjoys convex surrogate losses with the theoretical support of Fisher consistency. On the other hand, we establish a sharp generalization bound for the proposed framework based on a novel technique named data-dependent contraction. Finally, empirical results on benchmark datasets validate the effectiveness of the proposed framework.

Boyu Han, Qianqian Xu, Shilong Bao et al.

This paper explores a novel lightweight approach LightFair to achieve fair text-to-image diffusion models (T2I DMs) by addressing the adverse effects of the text encoder. Most existing methods either couple different parts of the diffusion model for full-parameter training or rely on auxiliary networks for correction. They incur heavy training or sampling burden and unsatisfactory performance. Since T2I DMs consist of multiple components, with the text encoder being the most fine-tunable and front-end module, this paper focuses on mitigating bias by fine-tuning text embeddings. To validate feasibility, we observe that the text encoder's neutral embedding output shows substantial skewness across image embeddings of various attributes in the CLIP space. More importantly, the noise prediction network further amplifies this imbalance. To finetune the text embedding, we propose a collaborative distance-constrained debiasing strategy that balances embedding distances to improve fairness without auxiliary references. However, mitigating bias can compromise the original generation quality. To address this, we introduce a two-stage text-guided sampling strategy to limit when the debiased text encoder intervenes. Extensive experiments demonstrate that LightFair is effective and efficient. Notably, on Stable Diffusion v1.5, our method achieves SOTA debiasing at just $1/4$ of the training burden, with virtually no increase in sampling burden. The code is available at https://github.com/boyuh/LightFair.

Gaozheng Pei, Ke Ma, Yingfei Sun et al.

The diffusion-based adversarial purification methods attempt to drown adversarial perturbations into a part of isotropic noise through the forward process, and then recover the clean images through the reverse process. Due to the lack of distribution information about adversarial perturbations in the pixel domain, it is often unavoidable to damage normal semantics. We turn to the frequency domain perspective, decomposing the image into amplitude spectrum and phase spectrum. We find that for both spectra, the damage caused by adversarial perturbations tends to increase monotonically with frequency. This means that we can extract the content and structural information of the original clean sample from the frequency components that are less damaged. Meanwhile, theoretical analysis indicates that existing purification methods indiscriminately damage all frequency components, leading to excessive damage to the image. Therefore, we propose a purification method that can eliminate adversarial perturbations while maximizing the preservation of the content and structure of the original image. Specifically, at each time step during the reverse process, for the amplitude spectrum, we replace the low-frequency components of the estimated image's amplitude spectrum with the corresponding parts of the adversarial image. For the phase spectrum, we project the phase of the estimated image into a designated range of the adversarial image's phase spectrum, focusing on the low frequencies. Empirical evidence from extensive experiments demonstrates that our method significantly outperforms most current defense methods.

Sicong Li, Qianqian Xu, Zhiyong Yang et al.

Real-world datasets often follow a long-tailed distribution, making generalization to tail classes difficult. Recent methods resorted to long-tail variants of Sharpness-Aware Minimization (SAM), such as ImbSAM and CC-SAM, to improve generalization by flattening the loss landscape. However, these attempts face a trade-off between computational efficiency and control over the loss landscape. On the one hand, ImbSAM is efficient but offers only coarse control as it excludes head classes from the SAM process. On the other hand, CC-SAM provides fine-grained control through class-dependent perturbations but at the cost of efficiency due to multiple backpropagations. Seeing this dilemma, we introduce Focal-SAM, which assigns different penalties to class-wise sharpness, achieving fine-grained control without extra backpropagations, thus maintaining efficiency. Furthermore, we theoretically analyze Focal-SAM's generalization ability and derive a sharper generalization bound. Extensive experiments on both traditional and foundation models validate the effectiveness of Focal-SAM.

Xingyu Lyu, Qianqian Xu, Zhiyong Yang et al.

Real-world datasets often exhibit a long-tailed distribution, where vast majority of classes known as tail classes have only few samples. Traditional methods tend to overfit on these tail classes. Recently, a new approach called Imbalanced SAM (ImbSAM) is proposed to leverage the generalization benefits of Sharpness-Aware Minimization (SAM) for long-tailed distributions. The main strategy is to merely enhance the smoothness of the loss function for tail classes. However, we argue that improving generalization in long-tail scenarios requires a careful balance between head and tail classes. We show that neither SAM nor ImbSAM alone can fully achieve this balance. For SAM, we prove that although it enhances the model's generalization ability by escaping saddle point in the overall loss landscape, it does not effectively address this for tail-class losses. Conversely, while ImbSAM is more effective at avoiding saddle points in tail classes, the head classes are trained insufficiently, resulting in significant performance drops. Based on these insights, we propose Stage-wise Saddle Escaping SAM (SSE-SAM), which uses complementary strengths of ImbSAM and SAM in a phased approach. Initially, SSE-SAM follows the majority sample to avoid saddle points of the head-class loss. During the later phase, it focuses on tail-classes to help them escape saddle points. Our experiments confirm that SSE-SAM has better ability in escaping saddles both on head and tail classes, and shows performance improvements.

Zhiguang Lu, Qianqian Xu, Peisong Wen et al.

Generative diffusion models show promise for data augmentation. However, applying them to fine-grained tasks presents a significant challenge: ensuring synthetic images accurately capture the subtle, category-defining features critical for high fidelity. Standard approaches, such as text-based Classifier-Free Guidance (CFG), often lack the required specificity, potentially generating misleading examples that degrade fine-grained classifier performance. To address this, we propose Hierarchically Guided Fine-grained Augmentation (HiGFA). HiGFA leverages the temporal dynamics of the diffusion sampling process. It employs strong text and transformed contour guidance with fixed strengths in the early-to-mid sampling stages to establish overall scene, style, and structure. In the final sampling stages, HiGFA activates a specialized fine-grained classifier guidance and dynamically modulates the strength of all guidance signals based on prediction confidence. This hierarchical, confidence-driven orchestration enables HiGFA to generate diverse yet faithful synthetic images by intelligently balancing global structure formation with precise detail refinement. Experiments on several FGVC datasets demonstrate the effectiveness of HiGFA.

Haoran Li, Xingye Cheng, Ziyang Huang et al.

Traditional Chinese Medicine diagnosis and treatment principles, established through centuries of trial-and-error clinical practice, directly maps patient-specific symptom patterns to personalised herbal therapies. These empirical holistic mapping principles offer valuable strategies to address remaining challenges of reductionism methodologies in modern biomedicine. However, the lack of a quantitative framework and molecular-level evidence has limited their interpretability and reliability. Here, we present an AI framework trained on ancient and classical TCM formula records to quantify the symptom pattern-herbal therapy mappings. Interestingly, we find that empirical TCM diagnosis and treatment are consistent with the encoding-decoding processes in the AI model. This enables us to construct an interpretable TCM embedding space (TCM-ES) using the model's quantitative representation of TCM principles. Validated through broad and extensive TCM patient data, the TCM-ES offers universal quantification of the TCM practice and therapeutic efficacy. We further map biomedical entities into the TCM-ES through correspondence alignment. We find that the principal directions of the TCM-ES are significantly associated with key biological functions (such as metabolism, immune, and homeostasis), and that the disease and herb embedding proximity aligns with their genetic relationships in the human protein interactome, which demonstrate the biological significance of TCM principles. Moreover, the TCM-ES uncovers latent disease relationships, and provides alternative metric to assess clinical efficacy for modern disease-drug pairs. Finally, we construct a comprehensive and integrative TCM knowledge graph, which predicts potential associations between diseases and targets, drugs, herbal compounds, and herbal therapies, providing TCM-informed opportunities for disease analysis and drug development.

Gaozheng Pei, Shaojie Lyu, Gong Chen et al.

Existing diffusion-based purification methods aim to disrupt adversarial perturbations by introducing a certain amount of noise through a forward diffusion process, followed by a reverse process to recover clean examples. However, this approach is fundamentally flawed: the uniform operation of the forward process across all pixels compromises normal pixels while attempting to combat adversarial perturbations, resulting in the target model producing incorrect predictions. Simply relying on low-intensity noise is insufficient for effective defense. To address this critical issue, we implement a heterogeneous purification strategy grounded in the interpretability of neural networks. Our method decisively applies higher-intensity noise to specific pixels that the target model focuses on while the remaining pixels are subjected to only low-intensity noise. This requirement motivates us to redesign the sampling process of the diffusion model, allowing for the effective removal of varying noise levels. Furthermore, to evaluate our method against strong adaptative attack, our proposed method sharply reduces time cost and memory usage through a single-step resampling. The empirical evidence from extensive experiments across three datasets demonstrates that our method outperforms most current adversarial training and purification techniques by a substantial margin.