Graph-structured data, prevalent in domains ranging from social networks to biochemical analysis, serve as the foundation for diverse real-world systems. While graph neural networks demonstrate proficiency in modeling this type of data, their success is often reliant on significant amounts of labeled data, posing a challenge in practical scenarios with limited annotation resources. To tackle this problem, tremendous efforts have been devoted to enhancing graph machine learning performance under low-resource settings by exploring various approaches to minimal supervision. In this paper, we introduce a novel concept of Data-Efficient Graph Learning (DEGL) as a research frontier, and present the first survey that summarizes the current progress of DEGL. We initiate by highlighting the challenges inherent in training models with large labeled data, paving the way for our exploration into DEGL. Next, we systematically review recent advances on this topic from several key aspects, including self-supervised graph learning, semi-supervised graph learning, and few-shot graph learning. Also, we state promising directions for future research, contributing to the evolution of graph machine learning.
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Climate change is one of the most critical challenges that our planet is facing today. Rising global temperatures are already affecting Earth's weather and climate patterns with an increased frequency of unpredictable and extreme events. Future projections for climate change research are based on computer models like Earth System Models (ESMs). Climate simulations typically run on a coarser grid due to the high computational resources required, and then undergo a lighter downscaling process to obtain data on a finer grid. This work presents a self-supervised deep learning model that does not require high resolution ground truth data for downscaling. This is realized by leveraging salient distribution patterns and the hidden dependencies between weather variables for an individual data point at runtime. We propose three climate-specific components that well represent the patterns of underlying weather variables and learn intricate inter-variable dependencies. Extensive evaluation with 2x, 3x, and 4x scaling factors demonstrates that our model obtains 8% to 47% performance gain over existing baselines while greatly reducing the overall runtime. The improved performance and no dependence on high resolution ground truth data make our method a valuable tool for future climate research.
Taxonomy completion, a self-supervised task, aims to add new concepts to an existing taxonomy by attaching them to appropriate hypernym and hyponym pairs. Researchers have proposed several approaches to capture the essential relationships in taxonomy using semantic or structural information. However, they either construct training signals from a single view or simply use a random sampling strategy, making it insufficient to capture various relations in taxonomic structure and learn quality representations. To address this, we propose CoSTC, a contrastive learning framework that captures diverse relations and improves representations for taxonomy completion. It uses two contrasting views, namely intra-view and inter-view, to provide rich self-supervised signals. In intra-view contrasting, we exploit the correlations within queries and within positions by performing instance-level discrimination task. In inter-view contrasting, we use a sampling strategy that considers diversity and hardness to select representative pairs, enhancing the learning of fine-grained query-position relations. Experimental results on three datasets verify the effectiveness of our approach. Our code is available at https://github.com/nyh-a/CoSTC.
Extracting rich molecular representation is a crucial prerequisite for accurate drug discovery. Recent molecular representation learning methods achieve impressive progress, but the paradigm of learning from a single modality gradually encounters the bottleneck of limited representation capabilities. In this work, we fully consider the rich visual information contained in 3D conformation molecular images (i.e., texture, shadow, color and planar spatial information) and distill graph-based models for more discriminative drug discovery. Specifically, we propose an image-enhanced molecular graph representation learning framework that leverages multi-view molecular images rendered from 3D conformations to boost molecular graph representations. To extract useful auxiliary knowledge from multi-view images, we design a teacher, which is pre-trained on 2 million molecules with conformations through five meticulously designed pre-training tasks. To transfer knowledge from teacher to graph-based students, we pose an efficient cross-modal knowledge distillation strategy with knowledge enhancer and task enhancer. It is worth noting that the distillation architecture of IEM can be directly integrated into existing graph-based models, and significantly improves the capabilities of these models (e.g. GIN, EdgePred, GraphMVP, MoleBERT) for molecular representation learning. In particular, GraphMVP and MoleBERT equipped with IEM achieve new state-of-the-art performance on MoleculeNet benchmark, achieving average 73.89% and 73.81% ROC-AUC, respectively. Code is available at https://github.com/HongxinXiang/IEM.
Time series self-supervised learning (SSL) aims to exploit unlabeled data for pre-training to mitigate the reliance on labels. Despite the great success in recent years, there is limited discussion on the potential noise in the time series, which can severely impair the performance of existing SSL methods. To mitigate the noise, the de facto strategy is to apply conventional denoising methods before model training. However, this pre-processing approach may not fully eliminate the effect of noise in SSL for two reasons: (i) the diverse types of noise in time series make it difficult to automatically determine suitable denoising methods; (ii) noise can be amplified after mapping raw data into latent space. In this paper, we propose denoising-aware contrastive learning (DECL), which uses contrastive learning objectives to mitigate the noise in the representation and automatically selects suitable denoising methods for every sample. Extensive experiments on various datasets verify the effectiveness of our method. The code is open-sourced.
In numerous user-centric services on mobile applications (apps), accurately mining user interests and generating effective user representations are paramount. Traditional approaches, which often involve training task-specific user representations, are becoming increasingly impractical due to their high computational costs and limited adaptability. This paper introduces a novel solution to this challenge: the Multi-type App-usage Fusion Network (MAFN). MAFN innovatively pre-trains universal user representations, leveraging multi-type app behaviors to overcome key limitations in existing methods. We address two primary challenges: 1) the varying frequency of user behaviors (ranging from low-frequency actions like (un)installations to high-frequency yet insightful app launches); and 2) the integration of multi-type behaviors to form a cohesive representation. Our approach involves the creation of novel pre-training tasks that harness self-supervised signals from diverse app behaviors, capturing both long-term and short-term user interests. MAFN's unique fusion approach effectively amalgamates these interests into a unified vector space, facilitating the development of a versatile, general-purpose user representation. With a practical workflow, extensive experiments with three typical downstream tasks on real-world datasets verify the effectiveness of our approach.
In open-world semi-supervised learning, a machine learning model is tasked with uncovering novel categories from unlabeled data while maintaining performance on seen categories from labeled data. The central challenge is the substantial learning gap between seen and novel categories, as the model learns the former faster due to accurate supervisory information. Moreover, capturing the semantics of unlabeled novel category samples is also challenging due to the missing label information. To address the above issues, we introduce 1) the adaptive synchronizing marginal loss which imposes class-specific negative margins to alleviate the model bias towards seen classes, and 2) the pseudo-label contrastive clustering which exploits pseudo-labels predicted by the model to group unlabeled data from the same category together in the output space. Extensive experiments on benchmark datasets demonstrate that previous approaches may significantly hinder novel class learning, whereas our method strikingly balances the learning pace between seen and novel classes, achieving a remarkable 3% average accuracy increase on the ImageNet dataset. Importantly, we find that fine-tuning the self-supervised pre-trained model significantly boosts the performance, which is overlooked in prior literature. Our code is available at https://github.com/yebo0216best/LPS-main.
Recently, the enhancement on the adversarial robustness of machine learning algorithms has gained significant attention across various application domains. Given the widespread label scarcity issue in real-world data, adversarial contrastive learning (ACL) has been proposed to adversarially train robust models using unlabeled data. Despite the empirical success, its generalization behavior remains poorly understood and far from being well-characterized. This paper aims to address this issue from a learning theory perspective. We establish novel high-probability generalization bounds for the general Lipschitz loss functions. The derived bounds scale O(log(k)) with respect to the number of negative samples k, which improves the existing linear dependency bounds. Our results are generally applicable to many prediction models, including linear models and deep neural networks. In particular, we obtain an optimistic generalization bound O(1/n) under the smoothness assumption of the loss function on the sample size n. To the best of our knowledge, this is the first fast-rate bound valid for ACL. Empirical evaluations on real-world datasets verify our theoretical findings.
Inertial sensors, serving as attitude and motion sensing components, are extensively used in various portable devices spanning consumer electronics, sports health, aerospace, etc. However, the severe intrinsic errors of inertial sensors greatly restrict their capability to implement advanced functions, such as motion tracking and semantic recognition. Although generative models hold significant potential for signal enhancement, unsupervised or weakly-supervised generative methods may not achieve ideal generation results due to the absence of guidance from paired data. To address this, we propose a scale and direction-guided generative adversarial network (SDG-GAN), which provides dual guidance mechanisms for GAN with unpaired data across two practical application scenarios. In the unsupervised scenario where only unpaired signals of varying quality are available, our scale-guided GAN (SG-GAN) forces the generator to learn high-quality signal characteristics at different scales simultaneously via the proposed self-supervised zoom constraint, thereby facilitating multi-scale interactive learning. In the weakly-supervised scenario, where additional experimental equipment can provide some motion information, our direction-guided GAN (DG-GAN) introduces auxiliary tasks to supervise signal generation while avoiding interference from auxiliary tasks on the main generation task. Extensive experiments demonstrate that both the unsupervised SG-GAN and the weakly-supervised DG-GAN significantly outperform all comparison methods, including fully-supervised approaches. The combined SDG-GAN achieves remarkable results, enabling unimaginable tasks based on the original inertial signal, such as 3D motion tracking.
Free-hand sketch, as a versatile medium of communication, can be viewed as a collection of strokes arranged in a spatial layout to convey a concept. Due to the abstract nature of the sketches, changes in stroke position may make them difficult to recognize. Recently, Graphic sketch representations are effective in representing sketches. However, existing methods overlook the significance of the spatial layout of strokes and the phenomenon of strokes being drawn in the wrong positions is common. Therefore, we developed a self-supervised task to correct stroke placement and investigate the impact of spatial layout on learning sketch representations. For this task, we propose a spatially aware method, named SketchGloc, utilizing multiple graphs for graphic sketch representations. This method utilizes grids for each stroke to describe the spatial layout with other strokes, allowing for the construction of multiple graphs. Unlike other methods that rely on a single graph, this design conveys more detailed spatial layout information and alleviates the impact of misplaced strokes. The experimental results demonstrate that our model outperforms existing methods in both our proposed task and the traditional controllable sketch synthesis task. Additionally, we found that SketchGloc can learn more robust representations under our proposed task setting. The source code is available at https://github.com/CMACH508/SketchGloc.
Time series anomaly detection is a critical task with applications in various domains. Due to annotation challenges, self-supervised methods have become the mainstream approach for time series anomaly detection in recent years. However, current contrastive methods categorize data perturbations into binary classes, normal or anomaly, which lack clarity on the specific impact of different perturbation methods. Inspired by the hypothesis that "the higher the probability of misclassifying perturbation types, the higher the probability of anomalies", we propose PCRTA, our approach firstly devises a perturbation classifier to learn the pseudo-labels of data perturbations. Furthermore, for addressing "class collapse issue" in contrastive learning, we propose a perturbation guiding positive and negative samples selection strategy by introducing learnable perturbation classification networks. Extensive experiments on six realworld datasets demonstrate the significant superiority of our model over thirteen state-of-the-art competitors, and obtains average 5.14%, 8.24% improvement in F1 score and AUC-PR, respectively.
By exploring complex graph information hidden in data from multiple views, multi-view clustering based on graph neural network significantly enhances the clustering performance and has drawn increasing attention in recent years. Although considerable progress has been made, most existing GNN based MVC models merely consider the explicit presence of graph structure in raw data and ignore that latent graphs of different views also provide specific information for the clustering task. We propose dynamic weighted graph fusion for deep multi-view clustering (DFMVC) to address this issue. Specifically, DFMVC learns embedded features via deep autoencoders and then constructs latent graphs for each individual view. Then, it concatenates the embedded features of all views to form a global feature to leverage complementary information, as well as generates a fusion graph via combining all latent graphs to accurately capture the topological information among samples. Based on the informative fusion graph and global features, the graph convolution module is adopted to derive a representation with global comprehensive information, which is further used to generate pseudo-label information. In a self-supervised manner, such information guides each view to dynamically learn discriminative features and latent graphs. Extensive experimental results demonstrate the efficacy of DFMVC.
Self-supervised learning (SSL) aims to learn the intrinsic features of data without labels. Despite the diverse SSL architectures, the projection head always plays an important role in improving downstream task performance. In this study, we systematically investigate the role of the projection head in SSL. We find that the projection head targets the uniformity aspect, which maps samples into uniform distribution and enables the encoder to focus on extracting semantic features. Drawing on this insight, we propose a Representation Evaluation Design (RED) in SSL models in which a shortcut connection between the representation and the projection vectors is built. Our extensive experiments with different architectures (including SimCLR, MoCo-V2, and SimSiam) on various datasets demonstrate that the RED-SSL consistently outperforms their baseline counterparts in downstream tasks. Furthermore, the RED-SSL learned representations exhibit superior robustness to previously unseen augmentations and out-of-distribution data.
Previous deep multi-view clustering methods usually design un-shared encoders to explore the cluster information among multi-view data, but they are difficult to customize the encoders for individual views and easily increase information loss. To address these issues, we propose a simple yet effective contrastive multi-view clustering framework. Specifically, different from using feature-level fusion in previous methods, we first propose a data-level fusion method to fuse multi-view information, which produces a fused data to replace all views and thus avoids customizing networks for different views. Then, we simulate the data noise and unavailability in multiple views to design two kinds of data augmentation for the fused data, making a shared encoder with simple contrastive learning to learn robust features and achieve the interaction across views. As a result, our method is a general framework and we base on it to conduct feature clustering and end-to-end clustering. Extensive experiments demonstrate that our method can explore the discriminative information in multi-view data and achieve superior clustering performance.
Alleviating Imbalanced Pseudo-label Distribution: Self-Supervised Multi-Source Domain Adaptation with Label-specific Confidence
PDF ↗The existing self-supervised Multi-Source Domain Adaptation (MSDA) methods often suffer an imbalanced characteristic among the distribution of pseudo-labels. Such imbalanced characteristic results in many labels with too many or too few pseudo-labeled samples on the target domain, referred to as easy-to-learn label and hard-to-learn label, respectively. Both of these labels hurt the generalization performance on the target domain. To alleviate this problem, in this paper we propose a novel multi-source domain adaptation method, namely Self-Supervised multi-Source Domain Adaptation with Label-specific Confidence (S3DA-LC). Specifically, we estimate the label-specific confidences, i.e., the learning difficulties of labels, and adopt them to generate the pseudo-labels for target samples, enabling to simultaneously constrain and enrich the pseudo supervised signals for easy-to-learn and hard-to-learn labels. We evaluate S3DA-LC on several benchmark datasets, indicating its superior performance compared with the existing MSDA baselines.
Multi-view clustering (MVC) is a long-standing topic in machine learning and data mining community, focusing on investigating and utilizing the relationships among views for final consistent data cluster structure discovery. Generally, weighted MVC is one of the popular methods working by learning and applying the view weight/importance on each view for fully exploring the complementary information across views. However, most existing weighted MVCs only consider the quality of each view, ignoring the vital role of pseudo label self-supervision information in weight learning. In this work, we propose a novel self-supervised weighted information bottleneck (SWIB) method for solving the multi-view clustering problem. It combines the weighted information from different views based on information bottleneck theory, and the view weight learning mechanism is newly designed by simultaneously taking into accounting both the quality of view-contained information and the self-supervised information on the data partition of each view. Experimental results on multi-view text, multi-feature image, multi-angle video, and multi-modal text-image dataset as well as large-scale datasets show the superiority of the SWIB method. To our knowledge, this is the first work incorporating the self-supervised learning into weighted multi-view clustering.
Exploiting self-supervised learning (SSL) to extract the universal representations of time series could not only capture the natural properties of time series but also offer huge help to the downstream tasks. Nevertheless, existing time series representation learning (TSRL) methods face challenges in attaining universality. Indeed, existing methods relying solely on one SSL strategy (either contrastive learning (CL) or generative) often fall short in capturing rich semantic information for various downstream tasks. Moreover, time series exhibit diverse distributions and inherent characteristics, particularly with the common occurrence of missing values, posing a notable challenge for existing backbones in effectively handling such diverse time series data. To bridge these gaps, we propose CTRL, a framework for universal TSRL. For the first time, we employ Neural Controlled Differential Equation (NCDE) as the backbone for TSRL, which captures the continuous processes and exhibits robustness to missing data. Additionally, a dual-task SSL strategy, integrating both reconstruction and contrasting tasks, is proposed to enrich the semantic information of the learned representations. Furthermore, novel hard negative construction and false negative elimination mechanisms are proposed to improve sampling efficiency and reduce sampling bias in CL. Finally, extensive experiments demonstrate the superiority of CTRL in forecasting, classification, and imputation tasks, particularly its outstanding robustness to missing data.
Partial multi-label learning (PMLL) refers to a weakly-supervised classification problem, where each instance is associated with a set of candidate labels, covering its ground-truth labels but also with irrelevant ones. The current methodology of PMLL is to estimate the ground-truth confidences of candidate labels, i.e., the likelihood of a candidate label being a ground-truth one, and induce the multi-label predictor with them, rather than the candidate labels. In this paper, we aim to estimate precise ground-truth confidences by leveraging precise label correlations, which are also required to estimate. To this end, we propose to capture label correlations from both measuring and modeling perspectives. Specifically, we measure the loss between ground-truth confidences and predictions by employing the Wasserstein distance involving label correlations; and form a label correlation-aware regularization to constraint predictive parameters. The two techniques are coupled to promote precise estimations of label correlations. Upon these ideas, we propose a novel PMLL method, namely Wasserstein Partial Multi-Label Learning with dual Label Correlation Perspectives (WPML3CP). We conduct extensive experiments on several benchmark datasets. Empirical results demonstrate that WPML3CP can outperform the existing PMLL baselines.
Self-supervised learning (SSL) provides a promising alternative for representation learning on hypergraphs without costly labels. However, existing hypergraph SSL models are mostly based on contrastive methods with the instance-level discrimination strategy, suffering from two significant limitations: (1) They select negative samples arbitrarily, which is unreliable in deciding similar and dissimilar pairs, causing training bias. (2) They often require a large number of negative samples, resulting in expensive computational costs. To address the above issues, we propose SE-HSSL, a hypergraph SSL framework with three sampling-efficient self-supervised signals. Specifically, we introduce two sampling-free objectives leveraging the canonical correlation analysis as the node-level and group-level self-supervised signals. Additionally, we develop a novel hierarchical membership-level contrast objective motivated by the cascading overlap relationship in hypergraphs, which can further reduce membership sampling bias and improve the efficiency of sample utilization. Through comprehensive experiments on 7 real-world hypergraphs, we demonstrate the superiority of our approach over the state-of-the-art method in terms of both effectiveness and efficiency.
Neural predictors are effective in boosting the time-consuming performance evaluation stage in neural architecture search (NAS), owing to their direct estimation of unseen architectures. Despite the effectiveness, training a powerful neural predictor with fewer annotated architectures remains a huge challenge. In this paper, we propose a context-aware neural predictor (CAP) which only needs a few annotated architectures for training based on the contextual information from the architectures. Specifically, the input architectures are encoded into graphs and the predictor infers the contextual structure around the nodes inside each graph. Then, enhanced by the proposed context-aware self-supervised task, the pre-trained predictor can obtain expressive and generalizable representations of architectures. Therefore, only a few annotated architectures are sufficient for training. Experimental results in different search spaces demonstrate the superior performance of CAP compared with state-of-the-art neural predictors. In particular, CAP can rank architectures precisely at the budget of only 172 annotated architectures in NAS-Bench-101. Moreover, CAP can help find promising architectures in both NAS-Bench-101 and DARTS search spaces on the CIFAR-10 dataset, serving as a useful navigator for NAS to explore the search space efficiently.