Bing Su

Yujie Zhou, Haodong Duan, Anyi Rao et al. · pku

Self-supervised learning has demonstrated remarkable capability in representation learning for skeleton-based action recognition. Existing methods mainly focus on applying global data augmentation to generate different views of the skeleton sequence for contrastive learning. However, due to the rich action clues in the skeleton sequences, existing methods may only take a global perspective to learn to discriminate different skeletons without thoroughly leveraging the local relationship between different skeleton joints and video frames, which is essential for real-world applications. In this work, we propose a Partial Spatio-Temporal Learning (PSTL) framework to exploit the local relationship from a partial skeleton sequences built by a unique spatio-temporal masking strategy. Specifically, we construct a negative-sample-free triplet steam structure that is composed of an anchor stream without any masking, a spatial masking stream with Central Spatial Masking (CSM), and a temporal masking stream with Motion Attention Temporal Masking (MATM). The feature cross-correlation matrix is measured between the anchor stream and the other two masking streams, respectively. (1) Central Spatial Masking discards selected joints from the feature calculation process, where the joints with a higher degree of centrality have a higher possibility of being selected. (2) Motion Attention Temporal Masking leverages the motion of action and remove frames that move faster with a higher possibility. Our method achieves SOTA performance on NTU-60, NTU-120 and PKU-MMD under various downstream tasks. A practical evaluation is performed where some skeleton joints are lost in downstream tasks. In contrast to previous methods that suffer from large performance drops, our PSTL can still achieve remarkable results, validating the robustness of our method. Code: https://github.com/YujieOuO/PSTL.git.

Bing Su, Dazhao Du, Zhao Yang et al.

Although artificial intelligence (AI) has made significant progress in understanding molecules in a wide range of fields, existing models generally acquire the single cognitive ability from the single molecular modality. Since the hierarchy of molecular knowledge is profound, even humans learn from different modalities including both intuitive diagrams and professional texts to assist their understanding. Inspired by this, we propose a molecular multimodal foundation model which is pretrained from molecular graphs and their semantically related textual data (crawled from published Scientific Citation Index papers) via contrastive learning. This AI model represents a critical attempt that directly bridges molecular graphs and natural language. Importantly, through capturing the specific and complementary information of the two modalities, our proposed model can better grasp molecular expertise. Experimental results show that our model not only exhibits promising performance in cross-modal tasks such as cross-modal retrieval and molecule caption, but also enhances molecular property prediction and possesses capability to generate meaningful molecular graphs from natural language descriptions. We believe that our model would have a broad impact on AI-empowered fields across disciplines such as biology, chemistry, materials, environment, and medicine, among others.

Zihan Li, Wentao Chen, Zhiqing Wei et al. · uw

Supervised learning has been widely used for attack categorization, requiring high-quality data and labels. However, the data is often imbalanced and it is difficult to obtain sufficient annotations. Moreover, supervised models are subject to real-world deployment issues, such as defending against unseen artificial attacks. To tackle the challenges, we propose a semi-supervised fine-grained attack categorization framework consisting of an encoder and a two-branch structure and this framework can be generalized to different supervised models. The multilayer perceptron with residual connection is used as the encoder to extract features and reduce the complexity. The Recurrent Prototype Module (RPM) is proposed to train the encoder effectively in a semi-supervised manner. To alleviate the data imbalance problem, we introduce the Weight-Task Consistency (WTC) into the iterative process of RPM by assigning larger weights to classes with fewer samples in the loss function. In addition, to cope with new attacks in real-world deployment, we propose an Active Adaption Resampling (AAR) method, which can better discover the distribution of unseen sample data and adapt the parameters of encoder. Experimental results show that our model outperforms the state-of-the-art semi-supervised attack detection methods with a 3% improvement in classification accuracy and a 90% reduction in training time.

Dazhao Du, Bing Su, Yu Li et al.

Action classification has made great progress, but segmenting and recognizing actions from long untrimmed videos remains a challenging problem. Most state-of-the-art methods focus on designing temporal convolution-based models, but the inflexibility of temporal convolutions and the difficulties in modeling long-term temporal dependencies restrict the potential of these models. Transformer-based models with adaptable and sequence modeling capabilities have recently been used in various tasks. However, the lack of inductive bias and the inefficiency of handling long video sequences limit the application of Transformer in action segmentation. In this paper, we design a pure Transformer-based model without temporal convolutions by incorporating temporal sampling, called Temporal U-Transformer (TUT). The U-Transformer architecture reduces complexity while introducing an inductive bias that adjacent frames are more likely to belong to the same class, but the introduction of coarse resolutions results in the misclassification of boundaries. We observe that the similarity distribution between a boundary frame and its neighboring frames depends on whether the boundary frame is the start or end of an action segment. Therefore, we further propose a boundary-aware loss based on the distribution of similarity scores between frames from attention modules to enhance the ability to recognize boundaries. Extensive experiments show the effectiveness of our model.

Jiahao Chen, Bing Su

How to estimate the uncertainty of a given model is a crucial problem. Current calibration techniques treat different classes equally and thus implicitly assume that the distribution of training data is balanced, but ignore the fact that real-world data often follows a long-tailed distribution. In this paper, we explore the problem of calibrating the model trained from a long-tailed distribution. Due to the difference between the imbalanced training distribution and balanced test distribution, existing calibration methods such as temperature scaling can not generalize well to this problem. Specific calibration methods for domain adaptation are also not applicable because they rely on unlabeled target domain instances which are not available. Models trained from a long-tailed distribution tend to be more overconfident to head classes. To this end, we propose a novel knowledge-transferring-based calibration method by estimating the importance weights for samples of tail classes to realize long-tailed calibration. Our method models the distribution of each class as a Gaussian distribution and views the source statistics of head classes as a prior to calibrate the target distributions of tail classes. We adaptively transfer knowledge from head classes to get the target probability density of tail classes. The importance weight is estimated by the ratio of the target probability density over the source probability density. Extensive experiments on CIFAR-10-LT, MNIST-LT, CIFAR-100-LT, and ImageNet-LT datasets demonstrate the effectiveness of our method.

Gang Li, Heliang Zheng, Daqing Liu et al.

Recently, significant progress has been made in masked image modeling to catch up to masked language modeling. However, unlike words in NLP, the lack of semantic decomposition of images still makes masked autoencoding (MAE) different between vision and language. In this paper, we explore a potential visual analogue of words, i.e., semantic parts, and we integrate semantic information into the training process of MAE by proposing a Semantic-Guided Masking strategy. Compared to widely adopted random masking, our masking strategy can gradually guide the network to learn various information, i.e., from intra-part patterns to inter-part relations. In particular, we achieve this in two steps. 1) Semantic part learning: we design a self-supervised part learning method to obtain semantic parts by leveraging and refining the multi-head attention of a ViT-based encoder. 2) Semantic-guided MAE (SemMAE) training: we design a masking strategy that varies from masking a portion of patches in each part to masking a portion of (whole) parts in an image. Extensive experiments on various vision tasks show that SemMAE can learn better image representation by integrating semantic information. In particular, SemMAE achieves 84.5% fine-tuning accuracy on ImageNet-1k, which outperforms the vanilla MAE by 1.4%. In the semantic segmentation and fine-grained recognition tasks, SemMAE also brings significant improvements and yields the state-of-the-art performance.

Jiangmeng Li, Wenyi Mo, Wenwen Qiang et al.

Vision-language models are pre-trained by aligning image-text pairs in a common space to deal with open-set visual concepts. To boost the transferability of the pre-trained models, recent works adopt fixed or learnable prompts, i.e., classification weights are synthesized from natural language describing task-relevant categories, to reduce the gap between tasks in the training and test phases. However, how and what prompts can improve inference performance remains unclear. In this paper, we explicitly clarify the importance of including semantic information in prompts, while existing prompting methods generate prompts without exploring the semantic information of textual labels. Manually constructing prompts with rich semantics requires domain expertise and is extremely time-consuming. To cope with this issue, we propose a semantic-aware prompt learning method, namely CPKP, which retrieves an ontological knowledge graph by treating the textual label as a query to extract task-relevant semantic information. CPKP further introduces a double-tier confounder-pruning procedure to refine the derived semantic information. The graph-tier confounders are gradually identified and phased out, inspired by the principle of Granger causality. The feature-tier confounders are demolished by following the maximum entropy principle in information theory. Empirically, the evaluations demonstrate the effectiveness of CPKP, e.g., with two shots, CPKP outperforms the manual-prompt method by 4.64% and the learnable-prompt method by 1.09% on average, and the superiority of CPKP in domain generalization compared to benchmark approaches. Our implementation is available at https://github.com/Mowenyii/CPKP.

Jiangmeng Li, Wenwen Qiang, Changwen Zheng et al.

What matters for contrastive learning? We argue that contrastive learning heavily relies on informative features, or "hard" (positive or negative) features. Early works include more informative features by applying complex data augmentations and large batch size or memory bank, and recent works design elaborate sampling approaches to explore informative features. The key challenge toward exploring such features is that the source multi-view data is generated by applying random data augmentations, making it infeasible to always add useful information in the augmented data. Consequently, the informativeness of features learned from such augmented data is limited. In response, we propose to directly augment the features in latent space, thereby learning discriminative representations without a large amount of input data. We perform a meta learning technique to build the augmentation generator that updates its network parameters by considering the performance of the encoder. However, insufficient input data may lead the encoder to learn collapsed features and therefore malfunction the augmentation generator. A new margin-injected regularization is further added in the objective function to avoid the encoder learning a degenerate mapping. To contrast all features in one gradient back-propagation step, we adopt the proposed optimization-driven unified contrastive loss instead of the conventional contrastive loss. Empirically, our method achieves state-of-the-art results on several benchmark datasets.

Wenwen Qiang, Jiangmeng Li, Changwen Zheng et al.

Contrastive learning (CL)-based self-supervised learning models learn visual representations in a pairwise manner. Although the prevailing CL model has achieved great progress, in this paper, we uncover an ever-overlooked phenomenon: When the CL model is trained with full images, the performance tested in full images is better than that in foreground areas; when the CL model is trained with foreground areas, the performance tested in full images is worse than that in foreground areas. This observation reveals that backgrounds in images may interfere with the model learning semantic information and their influence has not been fully eliminated. To tackle this issue, we build a Structural Causal Model (SCM) to model the background as a confounder. We propose a backdoor adjustment-based regularization method, namely Interventional Contrastive Learning with Meta Semantic Regularizer (ICL-MSR), to perform causal intervention towards the proposed SCM. ICL-MSR can be incorporated into any existing CL methods to alleviate background distractions from representation learning. Theoretically, we prove that ICL-MSR achieves a tighter error bound. Empirically, our experiments on multiple benchmark datasets demonstrate that ICL-MSR is able to improve the performances of different state-of-the-art CL methods.

Jiangmeng Li, Wenwen Qiang, Yanan Zhang et al.

As a successful approach to self-supervised learning, contrastive learning aims to learn invariant information shared among distortions of the input sample. While contrastive learning has yielded continuous advancements in sampling strategy and architecture design, it still remains two persistent defects: the interference of task-irrelevant information and sample inefficiency, which are related to the recurring existence of trivial constant solutions. From the perspective of dimensional analysis, we find out that the dimensional redundancy and dimensional confounder are the intrinsic issues behind the phenomena, and provide experimental evidence to support our viewpoint. We further propose a simple yet effective approach MetaMask, short for the dimensional Mask learned by Meta-learning, to learn representations against dimensional redundancy and confounder. MetaMask adopts the redundancy-reduction technique to tackle the dimensional redundancy issue and innovatively introduces a dimensional mask to reduce the gradient effects of specific dimensions containing the confounder, which is trained by employing a meta-learning paradigm with the objective of improving the performance of masked representations on a typical self-supervised task. We provide solid theoretical analyses to prove MetaMask can obtain tighter risk bounds for downstream classification compared to typical contrastive methods. Empirically, our method achieves state-of-the-art performance on various benchmarks.

Jiexin Wang, Jiahao Chen, Bing Su

Auto-evaluation aims to automatically evaluate a trained model on any test dataset without human annotations. Most existing methods utilize global statistics of features extracted by the model as the representation of a dataset. This ignores the influence of the classification head and loses category-wise confusion information of the model. However, ratios of instances assigned to different categories together with their confidence scores reflect how many instances in which categories are difficult for the model to classify, which contain significant indicators for both overall and category-wise performances. In this paper, we propose a Confidence-based Category Relation-aware Regression ($C^2R^2$) method. $C^2R^2$ divides all instances in a meta-set into different categories according to their confidence scores and extracts the global representation from them. For each category, $C^2R^2$ encodes its local confusion relations to other categories into a local representation. The overall and category-wise performances are regressed from global and local representations, respectively. Extensive experiments show the effectiveness of our method.

Tian Xie, Haoming Luo, Haoyu Tang et al.

Scaling large models requires optimization strategies that ensure rapid convergence grounded in stability. Maximal Update Parametrization ($\boldsymbolμ$P) provides a theoretical safeguard for width-invariant $Θ(1)$ activation control, whereas emerging optimizers like Muon are only ``half-aligned'' with these constraints: they control updates but allow weights to drift. To address this limitation, we introduce the \textbf{Spectral Sphere Optimizer (SSO)}, which enforces strict module-wise spectral constraints on both weights and their updates. By deriving the steepest descent direction on the spectral sphere, SSO realizes a fully $\boldsymbolμ$P-aligned optimization process. To enable large-scale training, we implement SSO as an efficient parallel algorithm within Megatron. Through extensive pretraining on diverse architectures, including Dense 1.7B, MoE 8B-A1B, and 200-layer DeepNet models, SSO consistently outperforms AdamW and Muon. Furthermore, we observe significant practical stability benefits, including improved MoE router load balancing, suppressed outliers, and strictly bounded activations.

Jiexin Wang, Jiahao Chen, Bing Su

Although deep neural networks yield high classification accuracy given sufficient training data, their predictions are typically overconfident or under-confident, i.e., the prediction confidences cannot truly reflect the accuracy. Post-hoc calibration tackles this problem by calibrating the prediction confidences without re-training the classification model. However, current approaches assume congruence between test and validation data distributions, limiting their applicability to out-of-distribution scenarios. To this end, we propose a novel meta-set-based cascaded temperature regression method for post-hoc calibration. Our method tailors fine-grained scaling functions to distinct test sets by simulating various domain shifts through data augmentation on the validation set. We partition each meta-set into subgroups based on predicted category and confidence level, capturing diverse uncertainties. A regression network is then trained to derive category-specific and confidence-level-specific scaling, achieving calibration across meta-sets. Extensive experimental results on MNIST, CIFAR-10, and TinyImageNet demonstrate the effectiveness of the proposed method.

Jiahao Chen, Yurou Liu, Jiangmeng Li et al.

Molecular representation learning is a crucial task in predicting molecular properties. Molecules are often modeled as graphs where atoms and chemical bonds are represented as nodes and edges, respectively, and Graph Neural Networks (GNNs) have been commonly utilized to predict atom-related properties, such as reactivity and solubility. However, functional groups (subgraphs) are closely related to some chemical properties of molecules, such as efficacy, and metabolic properties, which cannot be solely determined by individual atoms. In this paper, we introduce a new model for molecular representation learning called the Atomic and Subgraph-aware Bilateral Aggregation (ASBA), which addresses the limitations of previous atom-wise and subgraph-wise models by incorporating both types of information. ASBA consists of two branches, one for atom-wise information and the other for subgraph-wise information. Considering existing atom-wise GNNs cannot properly extract invariant subgraph features, we propose a decomposition-polymerization GNN architecture for the subgraph-wise branch. Furthermore, we propose cooperative node-level and graph-level self-supervised learning strategies for ASBA to improve its generalization. Our method offers a more comprehensive way to learn representations for molecular property prediction and has broad potential in drug and material discovery applications. Extensive experiments have demonstrated the effectiveness of our method.

Dazhao Du, Bing Su, Zhewei Wei

Transformer-based methods have shown great potential in long-term time series forecasting. However, most of these methods adopt the standard point-wise self-attention mechanism, which not only becomes intractable for long-term forecasting since its complexity increases quadratically with the length of time series, but also cannot explicitly capture the predictive dependencies from contexts since the corresponding key and value are transformed from the same point. This paper proposes a predictive Transformer-based model called {\em Preformer}. Preformer introduces a novel efficient {\em Multi-Scale Segment-Correlation} mechanism that divides time series into segments and utilizes segment-wise correlation-based attention for encoding time series. A multi-scale structure is developed to aggregate dependencies at different temporal scales and facilitate the selection of segment length. Preformer further designs a predictive paradigm for decoding, where the key and value come from two successive segments rather than the same segment. In this way, if a key segment has a high correlation score with the query segment, its successive segment contributes more to the prediction of the query segment. Extensive experiments demonstrate that our Preformer outperforms other Transformer-based methods.