Molecular representation learning has emerged as a game-changer at the intersection of AI and chemistry, with great potential in applications such as drug design and materials discovery. A substantial obstacle in successfully applying molecular representation learning is the difficulty of effectively and completely characterizing and learning molecular geometry, which has not been well addressed to date. To overcome this challenge, we propose a novel framework that features a novel geometric graph, termed HAGO-Graph, and a specifically designed geometric graph learning model, HAGO-Net. In the framework, the foundation is HAGO-Graph, which enables a complete characterization of molecular geometry in a hierarchical manner. Specifically, we leverage the concept of n-body in physics to characterize geometric patterns at multiple spatial scales. We then specifically design a message passing scheme, HAGO-MPS, and implement the scheme as a geometric graph neural network, HAGO-Net, to effectively learn the representation of HAGO-Graph by horizontal and vertical aggregation. We further prove DHAGO-Net, the derivative function of HAGO-Net, is an equivariant model. The proposed models are validated by extensive comparisons on four challenging benchmarks. Notably, the models exhibited state-of-the-art performance in molecular chirality identification and property prediction, achieving state-of-the-art performance on five properties of QM9 dataset. The models also achieved competitive results on molecular dynamics prediction task.
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Denoising Probabilistic Models (DPMs) represent an emerging domain of generative models that excel in generating diverse and high-quality images. However, most current training methods for DPMs often neglect the correlation between timesteps, limiting the model's performance in generating images effectively. Notably, we theoretically point out that this issue can be caused by the cumulative estimation gap between the predicted and the actual trajectory. To minimize that gap, we propose a novel sequence-aware loss that aims to reduce the estimation gap to enhance the sampling quality. Furthermore, we theoretically show that our proposed loss function is a tighter upper bound of the estimation loss in comparison with the conventional loss in DPMs. Experimental results on several benchmark datasets including CIFAR10, CelebA, and CelebA-HQ consistently show a remarkable improvement of our proposed method regarding the image generalization quality measured by FID and Inception Score compared to several DPM baselines. Our code and pre-trained checkpoints are available at https://github.com/VinAIResearch/SA-DPM.
While shallow decision trees may be interpretable, larger ensemble models like gradient-boosted trees, which often set the state of the art in machine learning problems involving tabular data, still remain black box models. As a remedy, the Shapley value (SV) is a well-known concept in explainable artificial intelligence (XAI) research for quantifying additive feature attributions of predictions. The model-specific TreeSHAP methodology solves the exponential complexity for retrieving exact SVs from tree-based models. Expanding beyond individual feature attribution, Shapley interactions reveal the impact of intricate feature interactions of any order. In this work, we present TreeSHAP-IQ, an efficient method to compute any-order additive Shapley interactions for predictions of tree-based models. TreeSHAP-IQ is supported by a mathematical framework that exploits polynomial arithmetic to compute the interaction scores in a single recursive traversal of the tree, akin to Linear TreeSHAP. We apply TreeSHAP-IQ on state-of-the-art tree ensembles and explore interactions on well-established benchmark datasets.
Three Heads Are Better than One: Complementary Experts for Long-Tailed Semi-supervised Learning
PDF ↗We address the challenging problem of Long-Tailed Semi-Supervised Learning (LTSSL) where labeled data exhibit imbalanced class distribution and unlabeled data follow an unknown distribution. Unlike in balanced SSL, the generated pseudo-labels are skewed towards head classes, intensifying the training bias. Such a phenomenon is even amplified as more unlabeled data will be mislabeled as head classes when the class distribution of labeled and unlabeled datasets are mismatched. To solve this problem, we propose a novel method named ComPlementary Experts (CPE). Specifically, we train multiple experts to model various class distributions, each of them yielding high-quality pseudo-labels within one form of class distribution. Besides, we introduce Classwise Batch Normalization for CPE to avoid performance degradation caused by feature distribution mismatch between head and non-head classes. CPE achieves state-of-the-art performances on CIFAR-10-LT, CIFAR-100-LT, and STL-10-LT dataset benchmarks. For instance, on CIFAR-10-LT, CPE improves test accuracy by over >2.22% compared to baselines. Code is available at https://github.com/machengcheng2016/CPE-LTSSL.
Computer vision models have been known to encode harmful biases, leading to the potentially unfair treatment of historically marginalized groups, such as people of color. However, there remains a lack of datasets balanced along demographic traits that can be used to evaluate the downstream fairness of these models. In this work, we demonstrate that diffusion models can be leveraged to create such a dataset. We first use a diffusion model to generate a large set of images depicting various occupations. Subsequently, each image is edited using inpainting to generate multiple variants, where each variant refers to a different perceived race. Using this dataset, we benchmark several vision-language models on a multi-class occupation classification task. We find that images generated with non-Caucasian labels have a significantly higher occupation misclassification rate than images generated with Caucasian labels, and that several misclassifications are suggestive of racial biases. We measure a model’s downstream fairness by computing the standard deviation in the probability of predicting the true occupation label across the different identity groups. Using this fairness metric, we find significant disparities between the evaluated vision-and-language models. We hope that our work demonstrates the potential value of diffusion methods for fairness evaluations.
In recent, some robust contrastive multi-view clustering (MvC) methods have been proposed, which construct data pairs from neighborhoods to alleviate the false negative issue, i.e., some intra-cluster samples are wrongly treated as negative pairs. Although promising performance has been achieved by these methods, the false negative issue is still far from addressed and the false positive issue emerges because all in- and out-of-neighborhood samples are simply treated as positive and negative, respectively. To address the issues, we propose a novel robust method, dubbed decoupled contrastive multi-view clustering with high-order random walks (DIVIDE). In brief, DIVIDE leverages random walks to progressively identify data pairs in a global instead of local manner. As a result, DIVIDE could identify in-neighborhood negatives and out-of-neighborhood positives. Moreover, DIVIDE embraces a novel MvC architecture to perform inter- and intra-view contrastive learning in different embedding spaces, thus boosting clustering performance and embracing the robustness against missing views. To verify the efficacy of DIVIDE, we carry out extensive experiments on four benchmark datasets comparing with nine state-of-the-art MvC methods in both complete and incomplete MvC settings. The code is released on https://github.com/XLearning-SCU/2024-AAAI-DIVIDE.
Supervised named entity recognition (NER) aims to classify entity mentions into a fixed number of pre-defined types. However, in real-world scenarios, unknown entity types are continually involved. Naive fine-tuning will result in catastrophic forgetting on old entity types. Existing continual methods usually depend on knowledge distillation to alleviate forgetting, which are less effective on long task sequences. Moreover, most of them are specific to the class-incremental scenario and cannot adapt to the online scenario, which is more common in practice. In this paper, we propose a unified framework called Contrastive Real-time Updating Prototype (CRUP) that can handle different scenarios for NER. Specifically, we train a Gaussian projection model by a regularized contrastive objective. After training on each batch, we store the mean vectors of representations belong to new entity types as their prototypes. Meanwhile, we update existing prototypes belong to old types only based on representations of the current batch. The final prototypes will be used for the nearest class mean classification. In this way, CRUP can handle different scenarios through its batch-wise learning. Moreover, CRUP can alleviate forgetting in continual scenarios only with current data instead of old data. To comprehensively evaluate CRUP, we construct extensive benchmarks based on various datasets. Experimental results show that CRUP significantly outperforms baselines in continual scenarios and is also competitive in the supervised scenario.
Conventional Federated Domain Adaptation (FDA) approaches usually demand an abundance of assumptions, which makes them significantly less feasible for real-world situations and introduces security hazards. This paper relaxes the assumptions from previous FDAs and studies a more practical scenario named Universal Federated Domain Adaptation (UFDA). It only requires the black-box model and the label set information of each source domain, while the label sets of different source domains could be inconsistent, and the target-domain label set is totally blind. Towards a more effective solution for our newly proposed UFDA scenario, we propose a corresponding methodology called Hot-Learning with Contrastive Label Disambiguation (HCLD). It particularly tackles UFDA's domain shifts and category gaps problems by using one-hot outputs from the black-box models of various source domains. Moreover, to better distinguish the shared and unknown classes, we further present a cluster-level strategy named Mutual-Voting Decision (MVD) to extract robust consensus knowledge across peer classes from both source and target domains. Extensive experiments on three benchmark datasets demonstrate that our method achieves comparable performance for our UFDA scenario with much fewer assumptions, compared to previous methodologies with comprehensive additional assumptions.
Incomplete multi-view clustering has attracted much attention due to its ability to handle partial multi-view data. Recently, similarity-based methods have been developed to explore the complete relationship among incomplete multi-view data. Although widely applied to partial scenarios, most of the existing approaches are still faced with two limitations. Firstly, fusing similarities constructed individually on each view fails to yield a complete unified similarity. Moreover, incomplete similarity generation may lead to anomalous similarity values with column sum constraints, affecting the final clustering results. To solve the above challenging issues, we propose a Sample-level Cross-view Similarity Learning (SCSL) method for Incomplete Multi-view Clustering. Specifically, we project all samples to the same dimension and simultaneously construct a complete similarity matrix across views based on the inter-view sample relationship and the intra-view sample relationship. In addition, a simultaneously learning consensus representation ensures the validity of the projection, which further enhances the quality of the similarity matrix through the graph Laplacian regularization. Experimental results on six benchmark datasets demonstrate the ability of SCSL in processing incomplete multi-view clustering tasks. Our code is publicly available at https://github.com/Tracesource/SCSL.
Graph Comparative Learning (GCL) is a self-supervised method that combines the advantages of Graph Convolutional Networks (GCNs) and comparative learning, making it promising for learning node representations. However, the GCN encoders used in these methods rely on the Fourier transform to learn fixed graph representations, which is inherently limited by the uncertainty principle involving spatial and spectral localization trade-offs. To overcome the inflexibility of existing methods and the computationally expensive eigen-decomposition and dense matrix multiplication, this paper proposes an Adaptive Spectral Wavelet Transform-based Self-Supervised Graph Neural Network (ASWT-SGNN). The proposed method employs spectral adaptive polynomials to approximate the filter function and optimize the wavelet using contrast loss. This design enables the creation of local filters in both spectral and spatial domains, allowing flexible aggregation of neighborhood information at various scales and facilitating controlled transformation between local and global information. Compared to existing methods, the proposed approach reduces computational complexity and addresses the limitation of graph convolutional neural networks, which are constrained by graph size and lack flexible control over the neighborhood aspect. Extensive experiments on eight benchmark datasets demonstrate that ASWT-SGNN accurately approximates the filter function in high-density spectral regions, avoiding costly eigen-decomposition. Furthermore, ASWT-SGNN achieves comparable performance to state-of-the-art models in node classification tasks.
In recent years, Hypergraph Neural Networks (HGNNs) have achieved considerable success by manually designing architectures, which are capable of extracting effective patterns with high-order interactions from non-Euclidean data. However, such mechanism is extremely inefficient, demanding tremendous human efforts to tune diverse model parameters. In this paper, we propose a novel Hypergraph Neural Architecture Search (HyperNAS) to automatically design the optimal HGNNs. The proposed model constructs a search space suitable for hypergraphs, and derives hypergraph architectures through differentiable search strategies. A hypergraph structure-aware distance criterion is introduced as a guideline for obtaining an optimal hypergraph architecture via the leave-one-out method. Experimental results for node classification on benchmark Cora, Citeseer, Pubmed citation networks and hypergraph datasets show that HyperNAS outperforms existing HGNNs models and graph NAS methods.
Deep cross-modal hashing technology provides an effective and efficient cross-modal unified representation learning solution for cross-modal search. However, the existing methods neglect the implicit fine-grained multimodal knowledge relations between these modalities such as when the image contains information that is not directly described in the text. To tackle this problem, we propose a novel self-supervised multi-grained multi-modal knowledge graph contrastive hashing method for cross-modal search (CMGCH). Firstly, in order to capture implicit fine-grained cross-modal semantic associations, a multi-modal knowledge graph is constructed, which represents the implicit multimodal knowledge relations between the image and text as inter-modal and intra-modal semantic associations. Secondly, a cross-modal graph contrastive attention network is proposed to reason on the multi-modal knowledge graph to sufficiently learn the implicit fine-grained inter-modal and intra-modal knowledge relations. Thirdly, a cross-modal multi-granularity contrastive embedding learning mechanism is proposed, which fuses the global coarse-grained and local fine-grained embeddings by multihead attention mechanism for inter-modal and intra-modal contrastive learning, so as to enhance the cross-modal unified representations with stronger discriminativeness and semantic consistency preserving power. With the joint training of intra-modal and inter-modal contrast, the invariant and modal-specific information of different modalities can be maintained in the final unified cross-modal unified hash space. Extensive experiments on several cross-modal benchmark datasets demonstrate that the proposed CMGCH outperforms the state-of the-art methods.
With the rapid advancement of AI applications, the growing needs for data privacy and model robustness have highlighted the importance of machine unlearning, especially in thriving graph-based scenarios. However, most existing graph unlearning strategies primarily rely on well-designed architectures or manual process, rendering them less user-friendly and posing challenges in terms of deployment efficiency. Furthermore, striking a balance between unlearning performance and framework generalization is also a pivotal concern. To address the above issues, we propose Mutual Evolution Graph Unlearning (MEGU), a new mutual evolution paradigm that simultaneously evolves the predictive and unlearning capacities of graph unlearning. By incorporating aforementioned two components, MEGU ensures complementary optimization in a unified training framework that aligns with the prediction and unlearning requirements. Extensive experiments on 9 graph benchmark datasets demonstrate the superior performance of MEGU in addressing unlearning requirements at the feature, node, and edge levels. Specifically, MEGU achieves average performance improvements of 2.7%, 2.5%, and 3.2% across these three levels of unlearning tasks when compared to state-of-the-art baselines. Furthermore, MEGU exhibits satisfactory training efficiency, reducing time and space overhead by an average of 159.8x and 9.6x, respectively, in comparison to retraining GNN from scratch.
Time-series generation has crucial practical significance for decision-making under uncertainty. Existing methods have various limitations like accumulating errors over time, significantly impacting downstream tasks. We develop a novel generation method, DT-VAE, that incorporates generalizable domain knowledge, is mathematically justified, and significantly outperforms existing methods by mitigating error accumulation through a cumulative difference learning mechanism. We evaluate the performance of DT-VAE on several downstream tasks using both semi-synthetic and real time-series datasets, including benchmark datasets and our newly curated COVID-19 hospitalization datasets. The COVID-19 datasets enrich existing resources for time-series analysis. Additionally, we introduce Diverse Trend Preserving (DTP), a time-series clustering-based evaluation for direct and interpretable assessments of generated samples, serving as a valuable tool for evaluating time-series generative models.
In the machine learning field, the challenge of effectively learning with limited data has become increasingly crucial. Active Learning (AL) algorithms play a significant role in this by enhancing model performance. We introduce a novel AL algorithm, termed Co-learning (CoLAL), designed to select the most diverse and representative samples within a training dataset. This approach utilizes noisy labels and predictions made by the primary model on unlabeled data. By leveraging a probabilistic graphical model, we combine two multi-class classifiers into a binary one. This classifier determines if both the main and the peer models agree on a prediction. If they do, the unlabeled sample is assumed to be easy to classify and is thus not beneficial to increase the target model's performance. We prioritize data that represents the unlabeled set without overlapping decision boundaries. The discrepancies between these boundaries can be estimated by the probability that two models result in the same prediction. Through theoretical analysis and experimental validation, we reveal that the integration of noisy labels into the peer model effectively identifies target model's potential inaccuracies. We evaluated the CoLAL method across seven benchmark datasets: four text datasets (AGNews, DBPedia, PubMed, SST-2) and text-based state-of-the-art (SOTA) baselines, and three image datasets (CIFAR100, MNIST, OpenML-155) and computer vision SOTA baselines. The results show that our CoLAL method significantly outperforms existing SOTA in text-based AL, and is competitive with SOTA image-based AL techniques.
Offline Goal-Conditioned Reinforcement Learning (Offline GCRL) is an important problem in RL that focuses on acquiring diverse goal-oriented skills solely from pre-collected behavior datasets. In this setting, the reward feedback is typically absent except when the goal is achieved, which makes it difficult to learn policies especially from a finite dataset of suboptimal behaviors. In addition, realistic scenarios involve long-horizon planning, which necessitates the extraction of useful skills within sub-trajectories. Recently, the conditional diffusion model has been shown to be a promising approach to generate high-quality long-horizon plans for RL. However, their practicality for the goal-conditioned setting is still limited due to a number of technical assumptions made by the methods. In this paper, we propose SSD (Sub-trajectory Stitching with Diffusion), a model-based offline GCRL method that leverages the conditional diffusion model to address these limitations. In summary, we use the diffusion model that generates future plans conditioned on the target goal and value, with the target value estimated from the goal-relabeled offline dataset. We report state-of-the-art performance in the standard benchmark set of GCRL tasks, and demonstrate the capability to successfully stitch the segments of suboptimal trajectories in the offline data to generate high-quality plans.
We propose a novel framework DropTop that suppresses the shortcut bias in online continual learning (OCL) while being adaptive to the varying degree of the shortcut bias incurred by continuously changing environment. By the observed high-attention property of the shortcut bias, highly-activated features are considered candidates for debiasing. More importantly, resolving the limitation of the online environment where prior knowledge and auxiliary data are not ready, two novel techniques---feature map fusion and adaptive intensity shifting---enable us to automatically determine the appropriate level and proportion of the candidate shortcut features to be dropped. Extensive experiments on five benchmark datasets demonstrate that, when combined with various OCL algorithms, DropTop increases the average accuracy by up to 10.4% and decreases the forgetting by up to 63.2%.
A fundamental challenge of bipartite graph representation learning is how to extract informative node embeddings. Self-Supervised Learning (SSL) is a promising paradigm to address this challenge. Most recent bipartite graph SSL methods are based on contrastive learning which learns embeddings by discriminating positive and negative node pairs. Contrastive learning usually requires a large number of negative node pairs, which could lead to computational burden and semantic errors. In this paper, we introduce a novel synergistic representation learning model (STERLING) to learn node embeddings without negative node pairs. STERLING preserves the unique local and global synergies in bipartite graphs. The local synergies are captured by maximizing the similarity of the inter-type and intra-type positive node pairs, and the global synergies are captured by maximizing the mutual information of co-clusters. Theoretical analysis demonstrates that STERLING could improve the connectivity between different node types in the embedding space. Extensive empirical evaluation on various benchmark datasets and tasks demonstrates the effectiveness of STERLING for extracting node embeddings.
Label Distribution Learning (LDL), as a more general learning setting than generic single-label and multi-label learning, has been commonly used in computer vision and many other applications. To date, existing LDL approaches are designed and applied to data without considering the interdependence between instances. In this paper, we propose a Graph Label Distribution Learning (GLDL) framework, which explicitly models three types of relationships: instance-instance, label-label, and instance-label, to learn the label distribution for networked data. A label-label network is learned to capture label-to-label correlation, through which GLDL can accurately learn label distributions for nodes. Dual graph convolution network (GCN) Co-training with heterogeneous message passing ensures two GCNs, one focusing on instance-instance relationship and the other one targeting label-label correlation, are jointly trained such that instance-instance relationship can help induce label-label correlation and vice versa. Our theoretical study derives the error bound of GLDL. For verification, four benchmark datasets with label distributions for nodes are created using common graph benchmarks. The experiments show that considering dependency helps learn better label distributions for networked data, compared to state-of-the-art LDL baseline. In addition, GLDL not only outperforms simple GCN and graph attention networks (GAT) using distribution loss but is also superior to its variant considering label-label relationship as a static network. GLDL and its benchmarks are the first research endeavors to address LDL for graphs. Code and benchmark data are released for public access.
Due to the efficiency of integrating semantic consensus and complementary information across different views, multi-view classification methods have attracted much attention in recent years. However, multi-view data often suffers from both the miss of view features and insufficient label information, which significantly decrease the performance of traditional multi-view classification methods in practice. Learning for such simultaneous lack of feature and label is crucial but rarely studied. To tackle these problems, we propose a novel Deep Incomplete Multi-view Learning Network (DIMvLN) by incorporating graph networks and semi-supervised learning in this paper. Specifically, DIMvLN firstly designs the deep graph networks to effectively recover missing data with assigning pseudo-labels of large amounts of unlabeled instances and refine the incomplete feature information. Meanwhile, to enhance the label information, a novel pseudo-label generation strategy with the similarity constraints of unlabeled instances is proposed to exploit additional supervisory information and guide the completion module to preserve more semantic information of absent multi-view data. Besides, we design view-specific representation extractors with the autoencoder structure and contrastive loss to learn high-level semantic representations for each view, promote cross-view consistencies and augment the separability between different categories. Finally, extensive experimental results demonstrate the effectiveness of our DIMvLN, attaining noteworthy performance improvements compared to state-of-the-art competitors on several public benchmark datasets. Code will be available at GitHub.