Molecular Graph Contrastive Learning with Line Graph

Trapped by the label scarcity in molecular property prediction and drug design, graph contrastive learning (GCL) came forward. Leading contrastive learning works show two kinds of view generators, that is, random or learnable data corruption and domain knowledge incorporation. While effective, the two ways also lead to molecular semantics altering and limited generalization capability, respectively. To this end, we relate the \textbf{L}in\textbf{E} graph with \textbf{MO}lecular graph co\textbf{N}trastive learning and propose a novel method termed \textit{LEMON}. Specifically, by contrasting the given graph with the corresponding line graph, the graph encoder can freely encode the molecular semantics without omission. Furthermore, we present a new patch with edge attribute fusion and two local contrastive losses enhance information transmission and tackle hard negative samples. Compared with state-of-the-art (SOTA) methods for view generation, superior performance on molecular property prediction suggests the effectiveness of our proposed framework.

Rumor Detection on Social Media with Temporal Propagation Structure Optimization

Traditional methods for detecting rumors on social media primarily focus on analyzing textual content, often struggling to capture the complexity of online interactions. Recent research has shifted towards leveraging graph neural networks to model the hierarchical conversation structure that emerges during rumor propagation. However, these methods tend to overlook the temporal aspect of rumor propagation and may disregard potential noise within the propagation structure. In this paper, we propose a novel approach that incorporates temporal information by constructing a weighted propagation tree, where the weight of each edge represents the time interval between connected posts. Drawing upon the theory of structural entropy, we transform this tree into a coding tree. This transformation aims to preserve the essential structure of rumor propagation while reducing noise. Finally, we introduce a recursive neural network to learn from the coding tree for rumor veracity prediction. Experimental results on two common datasets demonstrate the superiority of our approach.

NC-NCD: Novel Class Discovery for Node Classification

Novel Class Discovery (NCD) involves identifying new categories within unlabeled data by utilizing knowledge acquired from previously established categories. However, existing NCD methods often struggle to maintain a balance between the performance of old and new categories. Discovering unlabeled new categories in a class-incremental way is more practical but also more challenging, as it is frequently hindered by either catastrophic forgetting of old categories or an inability to learn new ones. Furthermore, the implementation of NCD on continuously scalable graph-structured data remains an under-explored area. In response to these challenges, we introduce for the first time a more practical NCD scenario for node classification (i.e., NC-NCD), and propose a novel self-training framework with prototype replay and distillation called SWORD, adopted to our NC-NCD setting. Our approach enables the model to cluster unlabeled new category nodes after learning labeled nodes while preserving performance on old categories without reliance on old category nodes. SWORD achieves this by employing a self-training strategy to learn new categories and preventing the forgetting of old categories through the joint use of feature prototypes and knowledge distillation. Extensive experiments on four common benchmarks demonstrate the superiority of SWORD over other state-of-the-art methods.

Do LLMs Understand Visual Anomalies? Uncovering LLM Capabilities in Zero-shot Anomaly Detection

Large vision-language models (LVLMs) are markedly proficient in deriving visual representations guided by natural language. Recent explorations have utilized LVLMs to tackle zero-shot visual anomaly detection (VAD) challenges by pairing images with textual descriptions indicative of normal and abnormal conditions, referred to as anomaly prompts. However, existing approaches depend on static anomaly prompts that are prone to cross-semantic ambiguity, and prioritize global image-level representations over crucial local pixel-level image-to-text alignment that is necessary for accurate anomaly localization. In this paper, we present ALFA, a training-free approach designed to address these challenges via a unified model. We propose a run-time prompt adaptation strategy, which first generates informative anomaly prompts to leverage the capabilities of a large language model (LLM). This strategy is enhanced by a contextual scoring mechanism for per-image anomaly prompt adaptation and cross-semantic ambiguity mitigation. We further introduce a novel fine-grained aligner to fuse local pixel-level semantics for precise anomaly localization, by projecting the image-text alignment from global to local semantic spaces. Extensive evaluations on the challenging MVTec and VisA datasets confirm ALFA's effectiveness in harnessing the language potential for zero-shot VAD, achieving significant PRO improvements of 12.1% on MVTec AD and 8.9% on VisA compared to state-of-the-art zero-shot VAD approaches.

HILL: Hierarchy-aware Information Lossless Contrastive Learning for Hierarchical Text Classification

Existing self-supervised methods in natural language processing (NLP), especially hierarchical text classification (HTC), mainly focus on self-supervised contrastive learning, extremely relying on human-designed augmentation rules to generate contrastive samples, which can potentially corrupt or distort the original information. In this paper, we tend to investigate the feasibility of a contrastive learning scheme in which the semantic and syntactic information inherent in the input sample is adequately reserved in the contrastive samples and fused during the learning process. Specifically, we propose an information lossless contrastive learning strategy for HTC, namely \textbf{H}ierarchy-aware \textbf{I}nformation \textbf{L}ossless contrastive \textbf{L}earning (HILL), which consists of a text encoder representing the input document, and a structure encoder directly generating the positive sample. The structure encoder takes the document embedding as input, extracts the essential syntactic information inherent in the label hierarchy with the principle of structural entropy minimization, and injects the syntactic information into the text representation via hierarchical representation learning. Experiments on three common datasets are conducted to verify the superiority of HILL.

HiTIN: Hierarchy-aware Tree Isomorphism Network for Hierarchical Text Classification

Hierarchical text classification (HTC) is a challenging subtask of multi-label classification as the labels form a complex hierarchical structure. Existing dual-encoder methods in HTC achieve weak performance gains with huge memory overheads and their structure encoders heavily rely on domain knowledge. Under such observation, we tend to investigate the feasibility of a memory-friendly model with strong generalization capability that could boost the performance of HTC without prior statistics or label semantics. In this paper, we propose Hierarchy-aware Tree Isomorphism Network (HiTIN) to enhance the text representations with only syntactic information of the label hierarchy. Specifically, we convert the label hierarchy into an unweighted tree structure, termed coding tree, with the guidance of structural entropy. Then we design a structure encoder to incorporate hierarchy-aware information in the coding tree into text representations. Besides the text encoder, HiTIN only contains a few multi-layer perceptions and linear transformations, which greatly saves memory. We conduct experiments on three commonly used datasets and the results demonstrate that HiTIN could achieve better test performance and less memory consumption than state-of-the-art (SOTA) methods.

SEGA: Structural Entropy Guided Anchor View for Graph Contrastive Learning

In contrastive learning, the choice of ``view'' controls the information that the representation captures and influences the performance of the model. However, leading graph contrastive learning methods generally produce views via random corruption or learning, which could lead to the loss of essential information and alteration of semantic information. An anchor view that maintains the essential information of input graphs for contrastive learning has been hardly investigated. In this paper, based on the theory of graph information bottleneck, we deduce the definition of this anchor view; put differently, \textit{the anchor view with essential information of input graph is supposed to have the minimal structural uncertainty}. Furthermore, guided by structural entropy, we implement the anchor view, termed \textbf{SEGA}, for graph contrastive learning. We extensively validate the proposed anchor view on various benchmarks regarding graph classification under unsupervised, semi-supervised, and transfer learning and achieve significant performance boosts compared to the state-of-the-art methods.

3D-QueryIS: A Query-based Framework for 3D Instance Segmentation

Previous top-performing methods for 3D instance segmentation often maintain inter-task dependencies and the tendency towards a lack of robustness. Besides, inevitable variations of different datasets make these methods become particularly sensitive to hyper-parameter values and manifest poor generalization capability. In this paper, we address the aforementioned challenges by proposing a novel query-based method, termed as 3D-QueryIS, which is detector-free, semantic segmentation-free, and cluster-free. Specifically, we propose to generate representative points in an implicit manner, and use them together with the initial queries to generate the informative instance queries. Then, the class and binary instance mask predictions can be produced by simply applying MLP layers on top of the instance queries and the extracted point cloud embeddings. Thus, our 3D-QueryIS is free from the accumulated errors caused by the inter-task dependencies. Extensive experiments on multiple benchmark datasets demonstrate the effectiveness and efficiency of our proposed 3D-QueryIS method.

Structural Entropy Guided Graph Hierarchical Pooling

Following the success of convolution on non-Euclidean space, the corresponding pooling approaches have also been validated on various tasks regarding graphs. However, because of the fixed compression quota and stepwise pooling design, these hierarchical pooling methods still suffer from local structure damage and suboptimal problem. In this work, inspired by structural entropy, we propose a hierarchical pooling approach, SEP, to tackle the two issues. Specifically, without assigning the layer-specific compression quota, a global optimization algorithm is designed to generate the cluster assignment matrices for pooling at once. Then, we present an illustration of the local structure damage from previous methods in the reconstruction of ring and grid synthetic graphs. In addition to SEP, we further design two classification models, SEP-G and SEP-N for graph classification and node classification, respectively. The results show that SEP outperforms state-of-the-art graph pooling methods on graph classification benchmarks and obtains superior performance on node classifications.

A Simple yet Effective Method for Graph Classification

In deep neural networks, better results can often be obtained by increasing the complexity of previously developed basic models. However, it is unclear whether there is a way to boost performance by decreasing the complexity of such models. Intuitively, given a problem, a simpler data structure comes with a simpler algorithm. Here, we investigate the feasibility of improving graph classification performance while simplifying the learning process. Inspired by structural entropy on graphs, we transform the data sample from graphs to coding trees, which is a simpler but essential structure for graph data. Furthermore, we propose a novel message passing scheme, termed hierarchical reporting, in which features are transferred from leaf nodes to root nodes by following the hierarchical structure of coding trees. We then present a tree kernel and a convolutional network to implement our scheme for graph classification. With the designed message passing scheme, the tree kernel and convolutional network have a lower runtime complexity of $O(n)$ than Weisfeiler-Lehman subtree kernel and other graph neural networks of at least $O(hm)$. We empirically validate our methods with several graph classification benchmarks and demonstrate that they achieve better performance and lower computational consumption than competing approaches.