Gang Niu

Wentao Yu, Shuo Chen, Chen Gong et al.

Recently, Graph Transformer (GT) models have been widely used in the task of Molecular Property Prediction (MPP) due to their high reliability in characterizing the latent relationship among graph nodes (i.e., the atoms in a molecule). However, most existing GT-based methods usually explore the basic interactions between pairwise atoms, and thus they fail to consider the important interactions among critical motifs (e.g., functional groups consisted of several atoms) of molecules. As motifs in a molecule are significant patterns that are of great importance for determining molecular properties (e.g., toxicity and solubility), overlooking motif interactions inevitably hinders the effectiveness of MPP. To address this issue, we propose a novel Atom-Motif Contrastive Transformer (AMCT), which not only explores the atom-level interactions but also considers the motif-level interactions. Since the representations of atoms and motifs for a given molecule are actually two different views of the same instance, they are naturally aligned to generate the self-supervisory signals for model training. Meanwhile, the same motif can exist in different molecules, and hence we also employ the contrastive loss to maximize the representation agreement of identical motifs across different molecules. Finally, in order to clearly identify the motifs that are critical in deciding the properties of each molecule, we further construct a property-aware attention mechanism into our learning framework. Our proposed AMCT is extensively evaluated on seven popular benchmark datasets, and both quantitative and qualitative results firmly demonstrate its effectiveness when compared with the state-of-the-art methods.

Jia-Hao Xiao, Ming-Kun Xie, Heng-Bo Fan et al.

Semi-supervised multi-label learning (SSMLL) is a powerful framework for leveraging unlabeled data to reduce the expensive cost of collecting precise multi-label annotations. Unlike semi-supervised learning, one cannot select the most probable label as the pseudo-label in SSMLL due to multiple semantics contained in an instance. To solve this problem, the mainstream method developed an effective thresholding strategy to generate accurate pseudo-labels. Unfortunately, the method neglected the quality of model predictions and its potential impact on pseudo-labeling performance. In this paper, we propose a dual-perspective method to generate high-quality pseudo-labels. To improve the quality of model predictions, we perform dual-decoupling to boost the learning of correlative and discriminative features, while refining the generation and utilization of pseudo-labels. To obtain proper class-wise thresholds, we propose the metric-adaptive thresholding strategy to estimate the thresholds, which maximize the pseudo-label performance for a given metric on labeled data. Experiments on multiple benchmark datasets show the proposed method can achieve the state-of-the-art performance and outperform the comparative methods with a significant margin.

Jie Xu, Na Zhao, Gang Niu et al.

Recently, multi-view learning (MVL) has garnered significant attention due to its ability to fuse discriminative information from multiple views. However, real-world multi-view datasets are often heterogeneous and imperfect, which usually causes MVL methods designed for specific combinations of views to lack application potential and limits their effectiveness. To address this issue, we propose a novel robust MVL method (namely RML) with simultaneous representation fusion and alignment. Specifically, we introduce a simple yet effective multi-view transformer fusion network where we transform heterogeneous multi-view data into homogeneous word embeddings, and then integrate multiple views by the sample-level attention mechanism to obtain a fused representation. Furthermore, we propose a simulated perturbation based multi-view contrastive learning framework that dynamically generates the noise and unusable perturbations for simulating imperfect data conditions. The simulated noisy and unusable data obtain two distinct fused representations, and we utilize contrastive learning to align them for learning discriminative and robust representations. Our RML is self-supervised and can also be applied for downstream tasks as a regularization. In experiments, we employ it in multi-view unsupervised clustering, noise-label classification, and as a plug-and-play module for cross-modal hashing retrieval. Extensive comparison experiments and ablation studies validate RML's effectiveness. Code is available at https://github.com/SubmissionsIn/RML.

Ruize Gao, Feng Liu, Jingfeng Zhang et al.

The maximum mean discrepancy (MMD) test could in principle detect any distributional discrepancy between two datasets. However, it has been shown that the MMD test is unaware of adversarial attacks -- the MMD test failed to detect the discrepancy between natural and adversarial data. Given this phenomenon, we raise a question: are natural and adversarial data really from different distributions? The answer is affirmative -- the previous use of the MMD test on the purpose missed three key factors, and accordingly, we propose three components. Firstly, the Gaussian kernel has limited representation power, and we replace it with an effective deep kernel. Secondly, the test power of the MMD test was neglected, and we maximize it following asymptotic statistics. Finally, adversarial data may be non-independent, and we overcome this issue with the wild bootstrap. By taking care of the three factors, we verify that the MMD test is aware of adversarial attacks, which lights up a novel road for adversarial data detection based on two-sample tests.

Xiaobo Xia, Tongliang Liu, Bo Han et al.

Learning with the \textit{instance-dependent} label noise is challenging, because it is hard to model such real-world noise. Note that there are psychological and physiological evidences showing that we humans perceive instances by decomposing them into parts. Annotators are therefore more likely to annotate instances based on the parts rather than the whole instances, where a wrong mapping from parts to classes may cause the instance-dependent label noise. Motivated by this human cognition, in this paper, we approximate the instance-dependent label noise by exploiting \textit{part-dependent} label noise. Specifically, since instances can be approximately reconstructed by a combination of parts, we approximate the instance-dependent \textit{transition matrix} for an instance by a combination of the transition matrices for the parts of the instance. The transition matrices for parts can be learned by exploiting anchor points (i.e., data points that belong to a specific class almost surely). Empirical evaluations on synthetic and real-world datasets demonstrate our method is superior to the state-of-the-art approaches for learning from the instance-dependent label noise.

Yuangang Pan, Weijie Chen, Gang Niu et al.

In rank aggregation (RA), a collection of preferences from different users are summarized into a total order under the assumption of homogeneity of users. Model misspecification in RA arises since the homogeneity assumption fails to be satisfied in the complex real-world situation. Existing robust RAs usually resort to an augmentation of the ranking model to account for additional noises, where the collected preferences can be treated as a noisy perturbation of idealized preferences. Since the majority of robust RAs rely on certain perturbation assumptions, they cannot generalize well to agnostic noise-corrupted preferences in the real world. In this paper, we propose CoarsenRank, which possesses robustness against model misspecification. Specifically, the properties of our CoarsenRank are summarized as follows: (1) CoarsenRank is designed for mild model misspecification, which assumes there exist the ideal preferences (consistent with model assumption) that locates in a neighborhood of the actual preferences. (2) CoarsenRank then performs regular RAs over a neighborhood of the preferences instead of the original dataset directly. Therefore, CoarsenRank enjoys robustness against model misspecification within a neighborhood. (3) The neighborhood of the dataset is defined via their empirical data distributions. Further, we put an exponential prior on the unknown size of the neighborhood, and derive a much-simplified posterior formula for CoarsenRank under particular divergence measures. (4) CoarsenRank is further instantiated to Coarsened Thurstone, Coarsened Bradly-Terry, and Coarsened Plackett-Luce with three popular probability ranking models. Meanwhile, tractable optimization strategies are introduced with regards to each instantiation respectively. In the end, we apply CoarsenRank on four real-world datasets.

Hiroaki Shiino, Hiroaki Sasaki, Gang Niu et al.

Non-Gaussian component analysis (NGCA) is an unsupervised linear dimension reduction method that extracts low-dimensional non-Gaussian "signals" from high-dimensional data contaminated with Gaussian noise. NGCA can be regarded as a generalization of projection pursuit (PP) and independent component analysis (ICA) to multi-dimensional and dependent non-Gaussian components. Indeed, seminal approaches to NGCA are based on PP and ICA. Recently, a novel NGCA approach called least-squares NGCA (LSNGCA) has been developed, which gives a solution analytically through least-squares estimation of log-density gradients and eigendecomposition. However, since pre-whitening of data is involved in LSNGCA, it performs unreliably when the data covariance matrix is ill-conditioned, which is often the case in high-dimensional data analysis. In this paper, we propose a whitening-free LSNGCA method and experimentally demonstrate its superiority.

Gang Niu, Bo Dai, Marthinus Christoffel du Plessis et al.

Given a hypothesis space, the large volume principle by Vladimir Vapnik prioritizes equivalence classes according to their volume in the hypothesis space. The volume approximation has hitherto been successfully applied to binary learning problems. In this paper, we extend it naturally to a more general definition which can be applied to several transductive problem settings, such as multi-class, multi-label and serendipitous learning. Even though the resultant learning method involves a non-convex optimization problem, the globally optimal solution is almost surely unique and can be obtained in O(n^3) time. We theoretically provide stability and error analyses for the proposed method, and then experimentally show that it is promising.