Daily Papers

Graph contrastive learning (GCL) has become a powerful tool for learning graph data, but its scalability remains a significant challenge. In this work, we propose a simple yet effective training framework called Structural Compression (StructComp) to address this issue. Inspired by a sparse low-rank approximation on the diffusion matrix, StructComp trains the encoder with the compressed nodes. This allows the encoder not to perform any message passing during the training stage, and significantly reduces the number of sample pairs in the contrastive loss. We theoretically prove that the original GCL loss can be approximated with the contrastive loss computed by StructComp. Moreover, StructComp can be regarded as an additional regularization term for GCL models, resulting in a more robust encoder. Empirical studies on seven benchmark datasets show that StructComp greatly reduces the time and memory consumption while improving model performance compared to the vanilla GCL models and scalable training methods.

Graph Contrastive Learning (GCL) has emerged as a popular training approach for learning node embeddings from augmented graphs without labels. Despite the key principle that maximizing the similarity between positive node pairs while minimizing it between negative node pairs is well established, some fundamental problems are still unclear. Considering the complex graph structure, are some nodes consistently well-trained and following this principle even with different graph augmentations? Or are there some nodes more likely to be untrained across graph augmentations and violate the principle? How to distinguish these nodes and further guide the training of GCL? To answer these questions, we first present experimental evidence showing that the training of GCL is indeed imbalanced across all nodes. To address this problem, we propose the metric "node compactness", which is the lower bound of how a node follows the GCL principle related to the range of augmentations. We further derive the form of node compactness theoretically through bound propagation, which can be integrated into binary cross-entropy as a regularization. To this end, we propose the PrOvable Training (POT) for GCL, which regularizes the training of GCL to encode node embeddings that follows the GCL principle better. Through extensive experiments on various benchmarks, POT consistently improves the existing GCL approaches, serving as a friendly plugin.

Graph Contrastive Learning (GCL) is an effective way to learn generalized graph representations in a self-supervised manner, and has grown rapidly in recent years. However, the underlying community semantics has not been well explored by most previous GCL methods. Research that attempts to leverage communities in GCL regards them as having the same influence on the graph, leading to extra representation errors. To tackle this issue, we define ''community strength'' to measure the difference of influence among communities. Under this premise, we propose a Community-Strength-enhanced Graph Contrastive Learning (CSGCL) framework to preserve community strength throughout the learning process. Firstly, we present two novel graph augmentation methods, Communal Attribute Voting (CAV) and Communal Edge Dropping (CED), where the perturbations of node attributes and edges are guided by community strength. Secondly, we propose a dynamic ''Team-up'' contrastive learning scheme, where community strength is used to progressively fine-tune the contrastive objective. We report extensive experiment results on three downstream tasks: node classification, node clustering, and link prediction. CSGCL achieves state-of-the-art performance compared with other GCL methods, validating that community strength brings effectiveness and generality to graph representations. Our code is available at https://github.com/HanChen-HUST/CSGCL.

Graph representation learning is crucial for many real-world applications (e.g. social relation analysis). A fundamental problem for graph representation learning is how to effectively learn representations without human labeling, which is usually costly and time-consuming. Graph contrastive learning (GCL) addresses this problem by pulling the positive node pairs (or similar nodes) closer while pushing the negative node pairs (or dissimilar nodes) apart in the representation space. Despite the success of the existing GCL methods, they primarily sample node pairs based on the node-level proximity yet the community structures have rarely been taken into consideration. As a result, two nodes from the same community might be sampled as a negative pair. We argue that the community information should be considered to identify node pairs in the same communities, where the nodes insides are semantically similar. To address this issue, we propose a novel Graph Communal Contrastive Learning (gCooL) framework to jointly learn the community partition and learn node representations in an end-to-end fashion. Specifically, the proposed gCooL consists of two components: a Dense Community Aggregation (DeCA) algorithm for community detection and a Reweighted Self-supervised Cross-contrastive (ReSC) training scheme to utilize the community information. Additionally, the real-world graphs are complex and often consist of multiple views. In this paper, we demonstrate that the proposed gCooL can also be naturally adapted to multiplex graphs. Finally, we comprehensively evaluate the proposed gCooL on a variety of real-world graphs. The experimental results show that the gCooL outperforms the state-of-the-art methods.

Generalizable, transferrable, and robust representation learning on graph-structured data remains a challenge for current graph neural networks (GNNs). Unlike what has been developed for convolutional neural networks (CNNs) for image data, self-supervised learning and pre-training are less explored for GNNs. In this paper, we propose a graph contrastive learning (GraphCL) framework for learning unsupervised representations of graph data. We first design four types of graph augmentations to incorporate various priors. We then systematically study the impact of various combinations of graph augmentations on multiple datasets, in four different settings: semi-supervised, unsupervised, and transfer learning as well as adversarial attacks. The results show that, even without tuning augmentation extents nor using sophisticated GNN architectures, our GraphCL framework can produce graph representations of similar or better generalizability, transferrability, and robustness compared to state-of-the-art methods. We also investigate the impact of parameterized graph augmentation extents and patterns, and observe further performance gains in preliminary experiments. Our codes are available at https://github.com/Shen-Lab/GraphCL.

Graph representation learning on Analog-Mixed Signal (AMS) circuits is crucial for various downstream tasks, e.g., parasitic estimation. However, the scarcity of design data, the unbalanced distribution of labels, and the inherent diversity of circuit implementations pose significant challenges to learning robust and transferable circuit representations. To address these limitations, we propose CircuitGCL, a novel graph contrastive learning framework that integrates representation scattering and label rebalancing to enhance transferability across heterogeneous circuit graphs. CircuitGCL employs a self-supervised strategy to learn topology-invariant node embeddings through hyperspherical representation scattering, eliminating dependency on large-scale data. Simultaneously, balanced mean squared error (BMSE) and balanced softmax cross-entropy (BSCE) losses are introduced to mitigate label distribution disparities between circuits, enabling robust and transferable parasitic estimation. Evaluated on parasitic capacitance estimation (edge-level task) and ground capacitance classification (node-level task) across TSMC 28nm AMS designs, CircuitGCL outperforms all state-of-the-art (SOTA) methods, with the R^2 improvement of 33.64% sim 44.20% for edge regression and F1-score gain of 0.9times sim 2.1times for node classification. Our code is available at https://github.com/ShenShan123/CircuitGCL.

Contrastive learning is an effective unsupervised method in graph representation learning, and the key component of contrastive learning lies in the construction of positive and negative samples. Previous methods usually utilize the proximity of nodes in the graph as the principle. Recently, the data-augmentation-based contrastive learning method has advanced to show great power in the visual domain, and some works extended this method from images to graphs. However, unlike the data augmentation on images, the data augmentation on graphs is far less intuitive and much harder to provide high-quality contrastive samples, which leaves much space for improvement. In this work, by introducing an adversarial graph view for data augmentation, we propose a simple but effective method, Adversarial Graph Contrastive Learning (ARIEL), to extract informative contrastive samples within reasonable constraints. We develop a new technique called information regularization for stable training and use subgraph sampling for scalability. We generalize our method from node-level contrastive learning to the graph level by treating each graph instance as a super-node. ARIEL consistently outperforms the current graph contrastive learning methods for both node-level and graph-level classification tasks on real-world datasets. We further demonstrate that ARIEL is more robust in the face of adversarial attacks.

Heterogeneous graph contrastive learning has received wide attention recently. Some existing methods use meta-paths, which are sequences of object types that capture semantic relationships between objects, to construct contrastive views. However, most of them ignore the rich meta-path context information that describes how two objects are connected by meta-paths. Further, they fail to distinguish negative samples, which could adversely affect the model performance. To address the problems, we propose MEOW, which considers both meta-path contexts and weighted negative samples. Specifically, MEOW constructs a coarse view and a fine-grained view for contrast. The former reflects which objects are connected by meta-paths, while the latter uses meta-path contexts and characterizes details on how the objects are connected. Then, we theoretically analyze the InfoNCE loss and recognize its limitations for computing gradients of negative samples. To better distinguish negative samples, we learn hard-valued weights for them based on node clustering and use prototypical contrastive learning to pull close embeddings of nodes in the same cluster. In addition, we propose a variant model AdaMEOW that adaptively learns soft-valued weights of negative samples to further improve node representation. Finally, we conduct extensive experiments to show the superiority of MEOW and AdaMEOW against other state-of-the-art methods.

Legal case retrieval (LCR) is a specialised information retrieval task that aims to find relevant cases to a given query case. LCR holds pivotal significance in facilitating legal practitioners in finding precedents. Most of existing LCR methods are based on traditional lexical models and language models, which have gained promising performance in retrieval. However, the domain-specific structural information inherent in legal documents is yet to be exploited to further improve the performance. Our previous work CaseGNN successfully harnesses text-attributed graphs and graph neural networks to address the problem of legal structural information neglect. Nonetheless, there remain two aspects for further investigation: (1) The underutilization of rich edge information within text-attributed case graphs limits CaseGNN to generate informative case representation. (2) The inadequacy of labelled data in legal datasets hinders the training of CaseGNN model. In this paper, CaseGNN++, which is extended from CaseGNN, is proposed to simultaneously leverage the edge information and additional label data to discover the latent potential of LCR models. Specifically, an edge feature-based graph attention layer (EUGAT) is proposed to comprehensively update node and edge features during graph modelling, resulting in a full utilisation of structural information of legal cases. Moreover, a novel graph contrastive learning objective with graph augmentation is developed in CaseGNN++ to provide additional training signals, thereby enhancing the legal comprehension capabilities of CaseGNN++ model. Extensive experiments on two benchmark datasets from COLIEE 2022 and COLIEE 2023 demonstrate that CaseGNN++ not only significantly improves CaseGNN but also achieves supreme performance compared to state-of-the-art LCR methods. Code has been released on https://github.com/yanran-tang/CaseGNN.

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, 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 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.

Molecular representation learning contributes to multiple downstream tasks such as molecular property prediction and drug design. To properly represent molecules, graph contrastive learning is a promising paradigm as it utilizes self-supervision signals and has no requirements for human annotations. However, prior works fail to incorporate fundamental domain knowledge into graph semantics and thus ignore the correlations between atoms that have common attributes but are not directly connected by bonds. To address these issues, we construct a Chemical Element Knowledge Graph (KG) to summarize microscopic associations between elements and propose a novel Knowledge-enhanced Contrastive Learning (KCL) framework for molecular representation learning. KCL framework consists of three modules. The first module, knowledge-guided graph augmentation, augments the original molecular graph based on the Chemical Element KG. The second module, knowledge-aware graph representation, extracts molecular representations with a common graph encoder for the original molecular graph and a Knowledge-aware Message Passing Neural Network (KMPNN) to encode complex information in the augmented molecular graph. The final module is a contrastive objective, where we maximize agreement between these two views of molecular graphs. Extensive experiments demonstrated that KCL obtained superior performances against state-of-the-art baselines on eight molecular datasets. Visualization experiments properly interpret what KCL has learned from atoms and attributes in the augmented molecular graphs. Our codes and data are available at https://github.com/ZJU-Fangyin/KCL.

The recent advent of self-supervised pre-training techniques has led to a surge in the use of multimodal learning in form document understanding. However, existing approaches that extend the mask language modeling to other modalities require careful multi-task tuning, complex reconstruction target designs, or additional pre-training data. In FormNetV2, we introduce a centralized multimodal graph contrastive learning strategy to unify self-supervised pre-training for all modalities in one loss. The graph contrastive objective maximizes the agreement of multimodal representations, providing a natural interplay for all modalities without special customization. In addition, we extract image features within the bounding box that joins a pair of tokens connected by a graph edge, capturing more targeted visual cues without loading a sophisticated and separately pre-trained image embedder. FormNetV2 establishes new state-of-the-art performance on FUNSD, CORD, SROIE and Payment benchmarks with a more compact model size.

Graph neural network (GNN) is a powerful learning approach for graph-based recommender systems. Recently, GNNs integrated with contrastive learning have shown superior performance in recommendation with their data augmentation schemes, aiming at dealing with highly sparse data. Despite their success, most existing graph contrastive learning methods either perform stochastic augmentation (e.g., node/edge perturbation) on the user-item interaction graph, or rely on the heuristic-based augmentation techniques (e.g., user clustering) for generating contrastive views. We argue that these methods cannot well preserve the intrinsic semantic structures and are easily biased by the noise perturbation. In this paper, we propose a simple yet effective graph contrastive learning paradigm LightGCL that mitigates these issues impairing the generality and robustness of CL-based recommenders. Our model exclusively utilizes singular value decomposition for contrastive augmentation, which enables the unconstrained structural refinement with global collaborative relation modeling. Experiments conducted on several benchmark datasets demonstrate the significant improvement in performance of our model over the state-of-the-arts. Further analyses demonstrate the superiority of LightGCL's robustness against data sparsity and popularity bias. The source code of our model is available at https://github.com/HKUDS/LightGCL.

We study the problem of adversarially robust self-supervised learning on graphs. In the contrastive learning framework, we introduce a new method that increases the adversarial robustness of the learned representations through i) adversarial transformations and ii) transformations that not only remove but also insert edges. We evaluate the learned representations in a preliminary set of experiments, obtaining promising results. We believe this work takes an important step towards incorporating robustness as a viable auxiliary task in graph contrastive learning.

This work studies self-supervised graph learning for text-attributed graphs (TAGs) where nodes are represented by textual attributes. Unlike traditional graph contrastive methods that perturb the numerical feature space and alter the graph's topological structure, we aim to improve view generation through language supervision. This is driven by the prevalence of textual attributes in real applications, which complement graph structures with rich semantic information. However, this presents challenges because of two major reasons. First, text attributes often vary in length and quality, making it difficulty to perturb raw text descriptions without altering their original semantic meanings. Second, although text attributes complement graph structures, they are not inherently well-aligned. To bridge the gap, we introduce GAugLLM, a novel framework for augmenting TAGs. It leverages advanced large language models like Mistral to enhance self-supervised graph learning. Specifically, we introduce a mixture-of-prompt-expert technique to generate augmented node features. This approach adaptively maps multiple prompt experts, each of which modifies raw text attributes using prompt engineering, into numerical feature space. Additionally, we devise a collaborative edge modifier to leverage structural and textual commonalities, enhancing edge augmentation by examining or building connections between nodes. Empirical results across five benchmark datasets spanning various domains underscore our framework's ability to enhance the performance of leading contrastive methods as a plug-in tool. Notably, we observe that the augmented features and graph structure can also enhance the performance of standard generative methods, as well as popular graph neural networks. The open-sourced implementation of our GAugLLM is available at Github.

We introduce a randomized topological augmentor based on Schur complements for Graph Contrastive Learning (GCL). Given a graph laplacian matrix, the technique generates unbiased approximations of its Schur complements and treats the corresponding graphs as augmented views. We discuss the benefits of our approach, provide theoretical justifications and present connections with graph diffusion. Unlike previous efforts, we study the empirical effectiveness of the augmentor in a controlled fashion by varying the design choices for subsequent GCL phases, such as encoding and contrasting. Extensive experiments on node and graph classification benchmarks demonstrate that our technique consistently outperforms pre-defined and adaptive augmentation approaches to achieve state-of-the-art results.

Contrastive pretraining techniques for text classification has been largely studied in an unsupervised setting. However, oftentimes labeled data from related tasks which share label semantics with current task is available. We hypothesize that using this labeled data effectively can lead to better generalization on current task. In this paper, we propose a novel way to effectively utilize labeled data from related tasks with a graph based supervised contrastive learning approach. We formulate a token-graph by extrapolating the supervised information from examples to tokens. Our formulation results in an embedding space where tokens with high/low probability of belonging to same class are near/further-away from one another. We also develop detailed theoretical insights which serve as a motivation for our method. In our experiments with 13 datasets, we show our method outperforms pretraining schemes by 2.5% and also example-level contrastive learning based formulation by 1.8% on average. In addition, we show cross-domain effectiveness of our method in a zero-shot setting by 3.91% on average. Lastly, we also demonstrate our method can be used as a noisy teacher in a knowledge distillation setting to significantly improve performance of transformer based models in low labeled data regime by 4.57% on average.

Devising augmentations for graph contrastive learning is challenging due to their irregular structure, drastic distribution shifts, and nonequivalent feature spaces across datasets. We introduce LG2AR, Learning Graph Augmentations to Learn Graph Representations, which is an end-to-end automatic graph augmentation framework that helps encoders learn generalizable representations on both node and graph levels. LG2AR consists of a probabilistic policy that learns a distribution over augmentations and a set of probabilistic augmentation heads that learn distributions over augmentation parameters. We show that LG2AR achieves state-of-the-art results on 18 out of 20 graph-level and node-level benchmarks compared to previous unsupervised models under both linear and semi-supervised evaluation protocols. The source code will be released here: https://github.com/kavehhassani/lg2ar

Biomedical Knowledge Graphs (BKGs) integrate diverse datasets to elucidate complex relationships within the biomedical field. Effective link prediction on these graphs can uncover valuable connections, such as potential novel drug-disease relations. We introduce a novel multimodal approach that unifies embeddings from specialized Language Models (LMs) with Graph Contrastive Learning (GCL) to enhance intra-entity relationships while employing a Knowledge Graph Embedding (KGE) model to capture inter-entity relationships for effective link prediction. To address limitations in existing BKGs, we present PrimeKG++, an enriched knowledge graph incorporating multimodal data, including biological sequences and textual descriptions for each entity type. By combining semantic and relational information in a unified representation, our approach demonstrates strong generalizability, enabling accurate link predictions even for unseen nodes. Experimental results on PrimeKG++ and the DrugBank drug-target interaction dataset demonstrate the effectiveness and robustness of our method across diverse biomedical datasets. Our source code, pre-trained models, and data are publicly available at https://github.com/HySonLab/BioMedKG

Graph representation learning has emerged as a powerful technique for addressing real-world problems. Various downstream graph learning tasks have benefited from its recent developments, such as node classification, similarity search, and graph classification. However, prior arts on graph representation learning focus on domain specific problems and train a dedicated model for each graph dataset, which is usually non-transferable to out-of-domain data. Inspired by the recent advances in pre-training from natural language processing and computer vision, we design Graph Contrastive Coding (GCC) -- a self-supervised graph neural network pre-training framework -- to capture the universal network topological properties across multiple networks. We design GCC's pre-training task as subgraph instance discrimination in and across networks and leverage contrastive learning to empower graph neural networks to learn the intrinsic and transferable structural representations. We conduct extensive experiments on three graph learning tasks and ten graph datasets. The results show that GCC pre-trained on a collection of diverse datasets can achieve competitive or better performance to its task-specific and trained-from-scratch counterparts. This suggests that the pre-training and fine-tuning paradigm presents great potential for graph representation learning.

Social networks have a vast range of applications with graphs. The available benchmark datasets are citation, co-occurrence, e-commerce networks, etc, with classes ranging from 3 to 15. However, there is no benchmark classification social network dataset for graph machine learning. This paper fills the gap and presents the Binary Classification Social Network Dataset (BiSND), designed for graph machine learning applications to predict binary classes. We present the BiSND in tabular and graph formats to verify its robustness across classical and advanced machine learning. We employ a diverse set of classifiers, including four traditional machine learning algorithms (Decision Trees, K-Nearest Neighbour, Random Forest, XGBoost), one Deep Neural Network (multi-layer perceptrons), one Graph Neural Network (Graph Convolutional Network), and three state-of-the-art Graph Contrastive Learning methods (BGRL, GRACE, DAENS). Our findings reveal that BiSND is suitable for classification tasks, with F1-scores ranging from 67.66 to 70.15, indicating promising avenues for future enhancements.

Recent studies show that graph neural networks (GNNs) are prevalent to model high-order relationships for collaborative filtering (CF). Towards this research line, graph contrastive learning (GCL) has exhibited powerful performance in addressing the supervision label shortage issue by learning augmented user and item representations. While many of them show their effectiveness, two key questions still remain unexplored: i) Most existing GCL-based CF models are still limited by ignoring the fact that user-item interaction behaviors are often driven by diverse latent intent factors (e.g., shopping for family party, preferred color or brand of products); ii) Their introduced non-adaptive augmentation techniques are vulnerable to noisy information, which raises concerns about the model's robustness and the risk of incorporating misleading self-supervised signals. In light of these limitations, we propose a Disentangled Contrastive Collaborative Filtering framework (DCCF) to realize intent disentanglement with self-supervised augmentation in an adaptive fashion. With the learned disentangled representations with global context, our DCCF is able to not only distill finer-grained latent factors from the entangled self-supervision signals but also alleviate the augmentation-induced noise. Finally, the cross-view contrastive learning task is introduced to enable adaptive augmentation with our parameterized interaction mask generator. Experiments on various public datasets demonstrate the superiority of our method compared to existing solutions. Our model implementation is released at the link https://github.com/HKUDS/DCCF.

Graphs are essential data structures for modeling complex interactions in domains such as social networks, molecular structures, and biological systems. Graph-level tasks, which predict properties or classes for the entire graph, are critical for applications, such as molecular property prediction and subgraph counting. Graph Neural Networks (GNNs) have shown promise in these tasks, but their evaluations are often limited to narrow datasets, tasks, and inconsistent experimental setups, restricting their generalizability. To address these limitations, we propose a unified evaluation framework for graph-level GNNs. This framework provides a standardized setting to evaluate GNNs across diverse datasets, various graph tasks (e.g., graph classification and regression), and challenging scenarios, including noisy, imbalanced, and few-shot graphs. Additionally, we propose a novel GNN model with enhanced expressivity and generalization capabilities. Specifically, we enhance the expressivity of GNNs through a k-path rooted subgraph approach, enabling the model to effectively count subgraphs (e.g., paths and cycles). Moreover, we introduce a unified graph contrastive learning algorithm for graphs across diverse domains, which adaptively removes unimportant edges to augment graphs, thereby significantly improving generalization performance. Extensive experiments demonstrate that our model achieves superior performance against fourteen effective baselines across twenty-seven graph datasets, establishing it as a robust and generalizable model for graph-level tasks.

Training effective embodied AI agents often involves manual reward engineering, expert imitation, specialized components such as maps, or leveraging additional sensors for depth and localization. Another approach is to use neural architectures alongside self-supervised objectives which encourage better representation learning. In practice, there are few guarantees that these self-supervised objectives encode task-relevant information. We propose the Scene Graph Contrastive (SGC) loss, which uses scene graphs as general-purpose, training-only, supervisory signals. The SGC loss does away with explicit graph decoding and instead uses contrastive learning to align an agent's representation with a rich graphical encoding of its environment. The SGC loss is generally applicable, simple to implement, and encourages representations that encode objects' semantics, relationships, and history. Using the SGC loss, we attain significant gains on three embodied tasks: Object Navigation, Multi-Object Navigation, and Arm Point Navigation. Finally, we present studies and analyses which demonstrate the ability of our trained representation to encode semantic cues about the environment.

Graph representation learning nowadays becomes fundamental in analyzing graph-structured data. Inspired by recent success of contrastive methods, in this paper, we propose a novel framework for unsupervised graph representation learning by leveraging a contrastive objective at the node level. Specifically, we generate two graph views by corruption and learn node representations by maximizing the agreement of node representations in these two views. To provide diverse node contexts for the contrastive objective, we propose a hybrid scheme for generating graph views on both structure and attribute levels. Besides, we provide theoretical justification behind our motivation from two perspectives, mutual information and the classical triplet loss. We perform empirical experiments on both transductive and inductive learning tasks using a variety of real-world datasets. Experimental experiments demonstrate that despite its simplicity, our proposed method consistently outperforms existing state-of-the-art methods by large margins. Moreover, our unsupervised method even surpasses its supervised counterparts on transductive tasks, demonstrating its great potential in real-world applications.

Learning on text-attributed graphs (TAGs), in which nodes are associated with one or more texts, has been the subject of much recent work. However, most approaches tend to make strong assumptions about the downstream task of interest, are reliant on hand-labeled data, or fail to equally balance the importance of both text and graph representations. In this work, we propose Contrastive Graph-Text pretraining (ConGraT), a general, self-supervised approach for jointly learning separate representations of texts and nodes in a TAG. Our method trains a language model (LM) and a graph neural network (GNN) to align their representations in a common latent space using a batch-wise contrastive learning objective inspired by CLIP. We further propose an extension to the CLIP objective that leverages graph structure to incorporate information about inter-node similarity. Extensive experiments demonstrate that ConGraT outperforms baselines on various downstream tasks, including node and text category classification, link prediction, and language modeling. Finally, we present an application of our method to community detection in social graphs, which enables finding more textually grounded communities, rather than purely graph-based ones. Code and certain datasets are available at https://github.com/wwbrannon/congrat.

Graph clustering discovers groups or communities within networks. Deep learning methods such as autoencoders (AE) extract effective clustering and downstream representations but cannot incorporate rich structural information. While Graph Neural Networks (GNN) have shown great success in encoding graph structure, typical GNNs based on convolution or attention variants suffer from over-smoothing, noise, heterophily, are computationally expensive and typically require the complete graph being present. Instead, we propose Self-Supervised Contrastive Graph Clustering (SCGC), which imposes graph-structure via contrastive loss signals to learn discriminative node representations and iteratively refined soft cluster labels. We also propose SCGC*, with a more effective, novel, Influence Augmented Contrastive (IAC) loss to fuse richer structural information, and half the original model parameters. SCGC(*) is faster with simple linear units, completely eliminate convolutions and attention of traditional GNNs, yet efficiently incorporates structure. It is impervious to layer depth and robust to over-smoothing, incorrect edges and heterophily. It is scalable by batching, a limitation in many prior GNN models, and trivially parallelizable. We obtain significant improvements over state-of-the-art on a wide range of benchmark graph datasets, including images, sensor data, text, and citation networks efficiently. Specifically, 20% on ARI and 18% on NMI for DBLP; overall 55% reduction in training time and overall, 81% reduction on inference time. Our code is available at : https://github.com/gayanku/SCGC

Although graph neural networks (GNNs) have achieved impressive achievements in graph classification, they often need abundant task-specific labels, which could be extensively costly to acquire. A credible solution is to explore additional labeled graphs to enhance unsupervised learning on the target domain. However, how to apply GNNs to domain adaptation remains unsolved owing to the insufficient exploration of graph topology and the significant domain discrepancy. In this paper, we propose Coupled Contrastive Graph Representation Learning (CoCo), which extracts the topological information from coupled learning branches and reduces the domain discrepancy with coupled contrastive learning. CoCo contains a graph convolutional network branch and a hierarchical graph kernel network branch, which explore graph topology in implicit and explicit manners. Besides, we incorporate coupled branches into a holistic multi-view contrastive learning framework, which not only incorporates graph representations learned from complementary views for enhanced understanding, but also encourages the similarity between cross-domain example pairs with the same semantics for domain alignment. Extensive experiments on popular datasets show that our CoCo outperforms these competing baselines in different settings generally.

3D vision-language (VL) reasoning has gained significant attention due to its potential to bridge the 3D physical world with natural language descriptions. Existing approaches typically follow task-specific, highly specialized paradigms. Therefore, these methods focus on a limited range of reasoning sub-tasks and rely heavily on the hand-crafted modules and auxiliary losses. This highlights the need for a simpler, unified and general-purpose model. In this paper, we leverage the inherent connection between 3D scene graphs and natural language, proposing a 3D scene graph-guided vision-language pre-training (VLP) framework. Our approach utilizes modality encoders, graph convolutional layers and cross-attention layers to learn universal representations that adapt to a variety of 3D VL reasoning tasks, thereby eliminating the need for task-specific designs. The pre-training objectives include: 1) Scene graph-guided contrastive learning, which leverages the strong correlation between 3D scene graphs and natural language to align 3D objects with textual features at various fine-grained levels; and 2) Masked modality learning, which uses cross-modality information to reconstruct masked words and 3D objects. Instead of directly reconstructing the 3D point clouds of masked objects, we use position clues to predict their semantic categories. Extensive experiments demonstrate that our pre-training model, when fine-tuned on several downstream tasks, achieves performance comparable to or better than existing methods in tasks such as 3D visual grounding, 3D dense captioning, and 3D question answering.

Learning scientific document representations can be substantially improved through contrastive learning objectives, where the challenge lies in creating positive and negative training samples that encode the desired similarity semantics. Prior work relies on discrete citation relations to generate contrast samples. However, discrete citations enforce a hard cut-off to similarity. This is counter-intuitive to similarity-based learning, and ignores that scientific papers can be very similar despite lacking a direct citation - a core problem of finding related research. Instead, we use controlled nearest neighbor sampling over citation graph embeddings for contrastive learning. This control allows us to learn continuous similarity, to sample hard-to-learn negatives and positives, and also to avoid collisions between negative and positive samples by controlling the sampling margin between them. The resulting method SciNCL outperforms the state-of-the-art on the SciDocs benchmark. Furthermore, we demonstrate that it can train (or tune) models sample-efficiently, and that it can be combined with recent training-efficient methods. Perhaps surprisingly, even training a general-domain language model this way outperforms baselines pretrained in-domain.

We consider a contrastive learning approach to knowledge graph embedding (KGE) via InfoNCE. For KGE, efficient learning relies on augmenting the training data with negative triples. However, most KGE works overlook the bias from generating the negative triples-false negative triples (factual triples missing from the knowledge graph). We argue that the generation of high-quality (i.e., hard) negative triples might lead to an increase in false negative triples. To mitigate the impact of false negative triples during the generation of hard negative triples, we propose the Hardness and Structure-aware (HaSa) contrastive KGE method, which alleviates the effect of false negative triples while generating the hard negative triples. Experiments show that HaSa improves the performance of InfoNCE-based KGE approaches and achieves state-of-the-art results in several metrics for WN18RR datasets and competitive results for FB15k-237 datasets compared to both classic and pre-trained LM-based KGE methods.

The goal of knowledge graph completion (KGC) is to predict missing links in a KG using trained facts that are already known. In recent, pre-trained language model (PLM) based methods that utilize both textual and structural information are emerging, but their performances lag behind state-of-the-art (SOTA) structure-based methods or some methods lose their inductive inference capabilities in the process of fusing structure embedding to text encoder. In this paper, we propose a novel method to effectively unify structure information and language semantics without losing the power of inductive reasoning. We adopt entity anchors and these anchors and textual description of KG elements are fed together into the PLM-based encoder to learn unified representations. In addition, the proposed method utilizes additional random negative samples which can be reused in the each mini-batch during contrastive learning to learn a generalized entity representations. We verify the effectiveness of the our proposed method through various experiments and analysis. The experimental results on standard benchmark widely used in link prediction task show that the proposed model outperforms existing the SOTA KGC models. Especially, our method show the largest performance improvement on FB15K-237, which is competitive to the SOTA of structure-based KGC methods.

Predicting neural architecture performance is a challenging task and is crucial to neural architecture design and search. Existing approaches either rely on neural performance predictors which are limited to modeling architectures in a predefined design space involving specific sets of operators and connection rules, and cannot generalize to unseen architectures, or resort to zero-cost proxies which are not always accurate. In this paper, we propose GENNAPE, a Generalized Neural Architecture Performance Estimator, which is pretrained on open neural architecture benchmarks, and aims to generalize to completely unseen architectures through combined innovations in network representation, contrastive pretraining, and fuzzy clustering-based predictor ensemble. Specifically, GENNAPE represents a given neural network as a Computation Graph (CG) of atomic operations which can model an arbitrary architecture. It first learns a graph encoder via Contrastive Learning to encourage network separation by topological features, and then trains multiple predictor heads, which are soft-aggregated according to the fuzzy membership of a neural network. Experiments show that GENNAPE pretrained on NAS-Bench-101 can achieve superior transferability to 5 different public neural network benchmarks, including NAS-Bench-201, NAS-Bench-301, MobileNet and ResNet families under no or minimum fine-tuning. We further introduce 3 challenging newly labelled neural network benchmarks: HiAML, Inception and Two-Path, which can concentrate in narrow accuracy ranges. Extensive experiments show that GENNAPE can correctly discern high-performance architectures in these families. Finally, when paired with a search algorithm, GENNAPE can find architectures that improve accuracy while reducing FLOPs on three families.

Contrastive learning is a powerful self-supervised learning method, but we have a limited theoretical understanding of how it works and why it works. In this paper, we prove that contrastive learning with the standard InfoNCE loss is equivalent to spectral clustering on the similarity graph. Using this equivalence as the building block, we extend our analysis to the CLIP model and rigorously characterize how similar multi-modal objects are embedded together. Motivated by our theoretical insights, we introduce the kernel mixture loss, incorporating novel kernel functions that outperform the standard Gaussian kernel on several vision datasets.

Pre-trained sequence-to-sequence language models have led to widespread success in many natural language generation tasks. However, there has been relatively less work on analyzing their ability to generate structured outputs such as graphs. Unlike natural language, graphs have distinct structural and semantic properties in the context of a downstream NLP task, e.g., generating a graph that is connected and acyclic can be attributed to its structural constraints, while the semantics of a graph can refer to how meaningfully an edge represents the relation between two node concepts. In this work, we study pre-trained language models that generate explanation graphs in an end-to-end manner and analyze their ability to learn the structural constraints and semantics of such graphs. We first show that with limited supervision, pre-trained language models often generate graphs that either violate these constraints or are semantically incoherent. Since curating large amount of human-annotated graphs is expensive and tedious, we propose simple yet effective ways of graph perturbations via node and edge edit operations that lead to structurally and semantically positive and negative graphs. Next, we leverage these graphs in different contrastive learning models with Max-Margin and InfoNCE losses. Our methods lead to significant improvements in both structural and semantic accuracy of explanation graphs and also generalize to other similar graph generation tasks. Lastly, we show that human errors are the best negatives for contrastive learning and also that automatically generating more such human-like negative graphs can lead to further improvements. Our code and models are publicly available at https://github.com/swarnaHub/ExplagraphGen

Fine-tuning pre-trained language models (PLMs) has recently shown a potential to improve knowledge graph completion (KGC). However, most PLM-based methods focus solely on encoding textual information, neglecting the long-tailed nature of knowledge graphs and their various topological structures, e.g., subgraphs, shortest paths, and degrees. We claim that this is a major obstacle to achieving higher accuracy of PLMs for KGC. To this end, we propose a Subgraph-Aware Training framework for KGC (SATKGC) with two ideas: (i) subgraph-aware mini-batching to encourage hard negative sampling and to mitigate an imbalance in the frequency of entity occurrences during training, and (ii) new contrastive learning to focus more on harder in-batch negative triples and harder positive triples in terms of the structural properties of the knowledge graph. To the best of our knowledge, this is the first study to comprehensively incorporate the structural inductive bias of the knowledge graph into fine-tuning PLMs. Extensive experiments on three KGC benchmarks demonstrate the superiority of SATKGC. Our code is available.

Self-supervised learning of graph neural networks (GNNs) aims to learn an accurate representation of the graphs in an unsupervised manner, to obtain transferable representations of them for diverse downstream tasks. Predictive learning and contrastive learning are the two most prevalent approaches for graph self-supervised learning. However, they have their own drawbacks. While the predictive learning methods can learn the contextual relationships between neighboring nodes and edges, they cannot learn global graph-level similarities. Contrastive learning, while it can learn global graph-level similarities, its objective to maximize the similarity between two differently perturbed graphs may result in representations that cannot discriminate two similar graphs with different properties. To tackle such limitations, we propose a framework that aims to learn the exact discrepancy between the original and the perturbed graphs, coined as Discrepancy-based Self-supervised LeArning (D-SLA). Specifically, we create multiple perturbations of the given graph with varying degrees of similarity, and train the model to predict whether each graph is the original graph or the perturbed one. Moreover, we further aim to accurately capture the amount of discrepancy for each perturbed graph using the graph edit distance. We validate our D-SLA on various graph-related downstream tasks, including molecular property prediction, protein function prediction, and link prediction tasks, on which ours largely outperforms relevant baselines.

Knowledge graph entity typing (KGET) aims at inferring plausible types of entities in knowledge graphs. Existing approaches to KGET focus on how to better encode the knowledge provided by the neighbors and types of an entity into its representation. However, they ignore the semantic knowledge provided by the way in which types can be clustered together. In this paper, we propose a novel method called Multi-view Contrastive Learning for knowledge graph Entity Typing (MCLET), which effectively encodes the coarse-grained knowledge provided by clusters into entity and type embeddings. MCLET is composed of three modules: i) Multi-view Generation and Encoder module, which encodes structured information from entity-type, entity-cluster and cluster-type views; ii) Cross-view Contrastive Learning module, which encourages different views to collaboratively improve view-specific representations of entities and types; iii) Entity Typing Prediction module, which integrates multi-head attention and a Mixture-of-Experts strategy to infer missing entity types. Extensive experiments show the strong performance of MCLET compared to the state-of-the-art

Integer Linear Programs (ILPs) are powerful tools for modeling and solving a large number of combinatorial optimization problems. Recently, it has been shown that Large Neighborhood Search (LNS), as a heuristic algorithm, can find high quality solutions to ILPs faster than Branch and Bound. However, how to find the right heuristics to maximize the performance of LNS remains an open problem. In this paper, we propose a novel approach, CL-LNS, that delivers state-of-the-art anytime performance on several ILP benchmarks measured by metrics including the primal gap, the primal integral, survival rates and the best performing rate. Specifically, CL-LNS collects positive and negative solution samples from an expert heuristic that is slow to compute and learns a new one with a contrastive loss. We use graph attention networks and a richer set of features to further improve its performance.

Multi-modal recommender system focuses on utilizing rich modal information ( i.e., images and textual descriptions) of items to improve recommendation performance. The current methods have achieved remarkable success with the powerful structure modeling capability of graph neural networks. However, these methods are often hindered by sparse data in real-world scenarios. Although contrastive learning and homography ( i.e., homogeneous graphs) are employed to address the data sparsity challenge, existing methods still suffer two main limitations: 1) Simple multi-modal feature contrasts fail to produce effective representations, causing noisy modal-shared features and loss of valuable information in modal-unique features; 2) The lack of exploration of the homograph relations between user interests and item co-occurrence results in incomplete mining of user-item interplay. To address the above limitations, we propose a novel framework for REfining multi-modAl contRastive learning and hoMography relations (REARM). Specifically, we complement multi-modal contrastive learning by employing meta-network and orthogonal constraint strategies, which filter out noise in modal-shared features and retain recommendation-relevant information in modal-unique features. To mine homogeneous relationships effectively, we integrate a newly constructed user interest graph and an item co-occurrence graph with the existing user co-occurrence and item semantic graphs for graph learning. The extensive experiments on three real-world datasets demonstrate the superiority of REARM to various state-of-the-art baselines. Our visualization further shows an improvement made by REARM in distinguishing between modal-shared and modal-unique features. Code is available https://github.com/MrShouxingMa/REARM{here}.

Deep learning in computational biochemistry has traditionally focused on molecular graphs neural representations; however, recent advances in language models highlight how much scientific knowledge is encoded in text. To bridge these two modalities, we investigate how molecular property information can be transferred from natural language to graph representations. We study property prediction performance gains after using contrastive learning to align neural graph representations with representations of textual descriptions of their characteristics. We implement neural relevance scoring strategies to improve text retrieval, introduce a novel chemically-valid molecular graph augmentation strategy inspired by organic reactions, and demonstrate improved performance on downstream MoleculeNet property classification tasks. We achieve a +4.26% AUROC gain versus models pre-trained on the graph modality alone, and a +1.54% gain compared to recently proposed molecular graph/text contrastively trained MoMu model (Su et al. 2022).

Logical reasoning is of vital importance to natural language understanding. Previous studies either employ graph-based models to incorporate prior knowledge about logical relations, or introduce symbolic logic into neural models through data augmentation. These methods, however, heavily depend on annotated training data, and thus suffer from over-fitting and poor generalization problems due to the dataset sparsity. To address these two problems, in this paper, we propose MERIt, a MEta-path guided contrastive learning method for logical ReasonIng of text, to perform self-supervised pre-training on abundant unlabeled text data. Two novel strategies serve as indispensable components of our method. In particular, a strategy based on meta-path is devised to discover the logical structure in natural texts, followed by a counterfactual data augmentation strategy to eliminate the information shortcut induced by pre-training. The experimental results on two challenging logical reasoning benchmarks, i.e., ReClor and LogiQA, demonstrate that our method outperforms the SOTA baselines with significant improvements.

Code clones are pairs of code snippets that implement similar functionality. Clone detection is a fundamental branch of automatic source code comprehension, having many applications in refactoring recommendation, plagiarism detection, and code summarization. A particularly interesting case of clone detection is the detection of semantic clones, i.e., code snippets that have the same functionality but significantly differ in implementation. A promising approach to detecting semantic clones is contrastive learning (CL), a machine learning paradigm popular in computer vision but not yet commonly adopted for code processing. Our work aims to evaluate the most popular CL algorithms combined with three source code representations on two tasks. The first task is code clone detection, which we evaluate on the POJ-104 dataset containing implementations of 104 algorithms. The second task is plagiarism detection. To evaluate the models on this task, we introduce CodeTransformator, a tool for transforming source code. We use it to create a dataset that mimics plagiarised code based on competitive programming solutions. We trained nine models for both tasks and compared them with six existing approaches, including traditional tools and modern pre-trained neural models. The results of our evaluation show that proposed models perform diversely in each task, however the performance of the graph-based models is generally above the others. Among CL algorithms, SimCLR and SwAV lead to better results, while Moco is the most robust approach. Our code and trained models are available at https://doi.org/10.5281/zenodo.6360627, https://doi.org/10.5281/zenodo.5596345.

Pre-trained large language model (LLM) is under exploration to perform NLP tasks that may require logical reasoning. Logic-driven data augmentation for representation learning has been shown to improve the performance of tasks requiring logical reasoning, but most of these data rely on designed templates and therefore lack generalization. In this regard, we propose an AMR-based logical equivalence-driven data augmentation method (AMR-LE) for generating logically equivalent data. Specifically, we first parse a text into the form of an AMR graph, next apply four logical equivalence laws (contraposition, double negation, commutative and implication laws) on the AMR graph to construct a logically equivalent/inequivalent AMR graph, and then convert it into a logically equivalent/inequivalent sentence. To help the model to better learn these logical equivalence laws, we propose a logical equivalence-driven contrastive learning training paradigm, which aims to distinguish the difference between logical equivalence and inequivalence. Our AMR-LE (Ensemble) achieves #2 on the ReClor leaderboard https://eval.ai/web/challenges/challenge-page/503/leaderboard/1347 . Our model shows better performance on seven downstream tasks, including ReClor, LogiQA, MNLI, MRPC, RTE, QNLI, and QQP. The source code and dataset are public at https://github.com/Strong-AI-Lab/Logical-Equivalence-driven-AMR-Data-Augmentation-for-Representation-Learning .

Unsupervised representation learning for dynamic graphs has attracted a lot of research attention in recent years. Compared with static graph, the dynamic graph is a comprehensive embodiment of both the intrinsic stable characteristics of nodes and the time-related dynamic preference. However, existing methods generally mix these two types of information into a single representation space, which may lead to poor explanation, less robustness, and a limited ability when applied to different downstream tasks. To solve the above problems, in this paper, we propose a novel disenTangled representation learning framework for discrete-time Dynamic graphs, namely DyTed. We specially design a temporal-clips contrastive learning task together with a structure contrastive learning to effectively identify the time-invariant and time-varying representations respectively. To further enhance the disentanglement of these two types of representation, we propose a disentanglement-aware discriminator under an adversarial learning framework from the perspective of information theory. Extensive experiments on Tencent and five commonly used public datasets demonstrate that DyTed, as a general framework that can be applied to existing methods, achieves state-of-the-art performance on various downstream tasks, as well as be more robust against noise.

Contrastive learning has recently achieved remarkable success in many domains including graphs. However contrastive loss, especially for graphs, requires a large number of negative samples which is unscalable and computationally prohibitive with a quadratic time complexity. Sub-sampling is not optimal and incorrect negative sampling leads to sampling bias. In this work, we propose a meta-node based approximation technique that can (a) proxy all negative combinations (b) in quadratic cluster size time complexity, (c) at graph level, not node level, and (d) exploit graph sparsity. By replacing node-pairs with additive cluster-pairs, we compute the negatives in cluster-time at graph level. The resulting Proxy approximated meta-node Contrastive (PamC) loss, based on simple optimized GPU operations, captures the full set of negatives, yet is efficient with a linear time complexity. By avoiding sampling, we effectively eliminate sample bias. We meet the criterion for larger number of samples, thus achieving block-contrastiveness, which is proven to outperform pair-wise losses. We use learnt soft cluster assignments for the meta-node constriction, and avoid possible heterophily and noise added during edge creation. Theoretically, we show that real world graphs easily satisfy conditions necessary for our approximation. Empirically, we show promising accuracy gains over state-of-the-art graph clustering on 6 benchmarks. Importantly, we gain substantially in efficiency; up to 3x in training time, 1.8x in inference time and over 5x in GPU memory reduction.

Contrastive learning (CL) continuously achieves significant breakthroughs across multiple domains. However, the most common InfoNCE-based methods suffer from some dilemmas, such as uniformity-tolerance dilemma (UTD) and gradient reduction, both of which are related to a P_{ij} term. It has been identified that UTD can lead to unexpected performance degradation. We argue that the fixity of temperature is to blame for UTD. To tackle this challenge, we enrich the CL loss family by presenting a Model-Aware Contrastive Learning (MACL) strategy, whose temperature is adaptive to the magnitude of alignment that reflects the basic confidence of the instance discrimination task, then enables CL loss to adjust the penalty strength for hard negatives adaptively. Regarding another dilemma, the gradient reduction issue, we derive the limits of an involved gradient scaling factor, which allows us to explain from a unified perspective why some recent approaches are effective with fewer negative samples, and summarily present a gradient reweighting to escape this dilemma. Extensive remarkable empirical results in vision, sentence, and graph modality validate our approach's general improvement for representation learning and downstream tasks.

In recent years, short Text Matching tasks have been widely applied in the fields ofadvertising search and recommendation. The difficulty lies in the lack of semantic information and word ambiguity caused by the short length of the text. Previous works have introduced complement sentences or knowledge bases to provide additional feature information. However, these methods have not fully interacted between the original sentence and the complement sentence, and have not considered the noise issue that may arise from the introduction of external knowledge bases. Therefore, this paper proposes a short Text Matching model that combines contrastive learning and external knowledge. The model uses a generative model to generate corresponding complement sentences and uses the contrastive learning method to guide the model to obtain more semantically meaningful encoding of the original sentence. In addition, to avoid noise, we use keywords as the main semantics of the original sentence to retrieve corresponding knowledge words in the knowledge base, and construct a knowledge graph. The graph encoding model is used to integrate the knowledge base information into the model. Our designed model achieves state-of-the-art performance on two publicly available Chinese Text Matching datasets, demonstrating the effectiveness of our model.

Dialogue response generation has made significant progress, but most research has focused on dyadic dialogue. In contrast, multi-party dialogues involve more participants, each potentially discussing different topics, making the task more complex. Current methods often rely on graph neural networks to model dialogue context, which helps capture the structural dynamics of multi-party conversations. However, these methods are heavily dependent on intricate graph structures and dataset annotations, and they often overlook the distinct speaking styles of participants. To address these challenges, we propose CMR, a Contrastive learning-based Multi-party dialogue Response generation model. CMR uses self-supervised contrastive learning to better distinguish "who says what." Additionally, by comparing speakers within the same conversation, the model captures differences in speaking styles and thematic transitions. To the best of our knowledge, this is the first approach to apply contrastive learning in multi-party dialogue generation. Experimental results show that CMR significantly outperforms state-of-the-art models in multi-party dialogue response tasks.

Unsupervised Multiplex Graph Learning (UMGL) aims to learn node representations on various edge types without manual labeling. However, existing research overlooks a key factor: the reliability of the graph structure. Real-world data often exhibit a complex nature and contain abundant task-irrelevant noise, severely compromising UMGL's performance. Moreover, existing methods primarily rely on contrastive learning to maximize mutual information across different graphs, limiting them to multiplex graph redundant scenarios and failing to capture view-unique task-relevant information. In this paper, we focus on a more realistic and challenging task: to unsupervisedly learn a fused graph from multiple graphs that preserve sufficient task-relevant information while removing task-irrelevant noise. Specifically, our proposed Information-aware Unsupervised Multiplex Graph Fusion framework (InfoMGF) uses graph structure refinement to eliminate irrelevant noise and simultaneously maximizes view-shared and view-unique task-relevant information, thereby tackling the frontier of non-redundant multiplex graph. Theoretical analyses further guarantee the effectiveness of InfoMGF. Comprehensive experiments against various baselines on different downstream tasks demonstrate its superior performance and robustness. Surprisingly, our unsupervised method even beats the sophisticated supervised approaches. The source code and datasets are available at https://github.com/zxlearningdeep/InfoMGF.

Contrastive learning (CL) is a prevalent technique for training embedding models, which pulls semantically similar examples (positives) closer in the representation space while pushing dissimilar ones (negatives) further apart. A key source of negatives are 'in-batch' examples, i.e., positives from other examples in the batch. Effectiveness of such models is hence strongly influenced by the size and quality of training batches. In this work, we propose 'Breaking the Batch Barrier' (B3), a novel batch construction strategy designed to curate high-quality batches for CL. Our approach begins by using a pretrained teacher embedding model to rank all examples in the dataset, from which a sparse similarity graph is constructed. A community detection algorithm is then applied to this graph to identify clusters of examples that serve as strong negatives for one another. The clusters are then used to construct batches that are rich in in-batch negatives. Empirical results on the MMEB multimodal embedding benchmark (36 tasks) demonstrate that our method sets a new state of the art, outperforming previous best methods by +1.3 and +2.9 points at the 7B and 2B model scales, respectively. Notably, models trained with B3 surpass existing state-of-the-art results even with a batch size as small as 64, which is 4-16x smaller than that required by other methods.

Modern techniques like contrastive learning have been effectively used in many areas, including computer vision, natural language processing, and graph-structured data. Creating positive examples that assist the model in learning robust and discriminative representations is a crucial stage in contrastive learning approaches. Usually, preset human intuition directs the selection of relevant data augmentations. Due to patterns that are easily recognized by humans, this rule of thumb works well in the vision and language domains. However, it is impractical to visually inspect the temporal structures in time series. The diversity of time series augmentations at both the dataset and instance levels makes it difficult to choose meaningful augmentations on the fly. In this study, we address this gap by analyzing time series data augmentation using information theory and summarizing the most commonly adopted augmentations in a unified format. We then propose a contrastive learning framework with parametric augmentation, AutoTCL, which can be adaptively employed to support time series representation learning. The proposed approach is encoder-agnostic, allowing it to be seamlessly integrated with different backbone encoders. Experiments on univariate forecasting tasks demonstrate the highly competitive results of our method, with an average 6.5\% reduction in MSE and 4.7\% in MAE over the leading baselines. In classification tasks, AutoTCL achieves a 1.2% increase in average accuracy.

The rapid expansion of genomic sequence data calls for new methods to achieve robust sequence representations. Existing techniques often neglect intricate structural details, emphasizing mainly contextual information. To address this, we developed k-mer embeddings that merge contextual and structural string information by enhancing De Bruijn graphs with structural similarity connections. Subsequently, we crafted a self-supervised method based on Contrastive Learning that employs a heterogeneous Graph Convolutional Network encoder and constructs positive pairs based on node similarities. Our embeddings consistently outperform prior techniques for Edit Distance Approximation and Closest String Retrieval tasks.

Obtaining large pre-trained models that can be fine-tuned to new tasks with limited annotated samples has remained an open challenge for medical imaging data. While pre-trained deep networks on ImageNet and vision-language foundation models trained on web-scale data are prevailing approaches, their effectiveness on medical tasks is limited due to the significant domain shift between natural and medical images. To bridge this gap, we introduce LVM-Med, the first family of deep networks trained on large-scale medical datasets. We have collected approximately 1.3 million medical images from 55 publicly available datasets, covering a large number of organs and modalities such as CT, MRI, X-ray, and Ultrasound. We benchmark several state-of-the-art self-supervised algorithms on this dataset and propose a novel self-supervised contrastive learning algorithm using a graph-matching formulation. The proposed approach makes three contributions: (i) it integrates prior pair-wise image similarity metrics based on local and global information; (ii) it captures the structural constraints of feature embeddings through a loss function constructed via a combinatorial graph-matching objective; and (iii) it can be trained efficiently end-to-end using modern gradient-estimation techniques for black-box solvers. We thoroughly evaluate the proposed LVM-Med on 15 downstream medical tasks ranging from segmentation and classification to object detection, and both for the in and out-of-distribution settings. LVM-Med empirically outperforms a number of state-of-the-art supervised, self-supervised, and foundation models. For challenging tasks such as Brain Tumor Classification or Diabetic Retinopathy Grading, LVM-Med improves previous vision-language models trained on 1 billion masks by 6-7% while using only a ResNet-50.

3D pose transfer is a challenging generation task that aims to transfer the pose of a source geometry onto a target geometry with the target identity preserved. Many prior methods require keypoint annotations to find correspondence between the source and target. Current pose transfer methods allow end-to-end correspondence learning but require the desired final output as ground truth for supervision. Unsupervised methods have been proposed for graph convolutional models but they require ground truth correspondence between the source and target inputs. We present a novel self-supervised framework for 3D pose transfer which can be trained in unsupervised, semi-supervised, or fully supervised settings without any correspondence labels. We introduce two contrastive learning constraints in the latent space: a mesh-level loss for disentangling global patterns including pose and identity, and a point-level loss for discriminating local semantics. We demonstrate quantitatively and qualitatively that our method achieves state-of-the-art results in supervised 3D pose transfer, with comparable results in unsupervised and semi-supervised settings. Our method is also generalisable to unseen human and animal data with complex topologies.

Machine-Generated Text (MGT) detection, a task that discriminates MGT from Human-Written Text (HWT), plays a crucial role in preventing misuse of text generative models, which excel in mimicking human writing style recently. Latest proposed detectors usually take coarse text sequence as input and output some good results by fine-tune pretrained models with standard cross-entropy loss. However, these methods fail to consider the linguistic aspect of text (e.g., coherence) and sentence-level structures. Moreover, they lack the ability to handle the low-resource problem which could often happen in practice considering the enormous amount of textual data online. In this paper, we present a coherence-based contrastive learning model named CoCo to detect the possible MGT under low-resource scenario. Inspired by the distinctiveness and permanence properties of linguistic feature, we represent text as a coherence graph to capture its entity consistency, which is further encoded by the pretrained model and graph neural network. To tackle the challenges of data limitations, we employ a contrastive learning framework and propose an improved contrastive loss for making full use of hard negative samples in training stage. The experiment results on two public datasets prove our approach outperforms the state-of-art methods significantly.

Multimodal contrastive learning aims to train a general-purpose feature extractor, such as CLIP, on vast amounts of raw, unlabeled paired image-text data. This can greatly benefit various complex downstream tasks, including cross-modal image-text retrieval and image classification. Despite its promising prospect, the security issue of cross-modal pre-trained encoder has not been fully explored yet, especially when the pre-trained encoder is publicly available for commercial use. In this work, we propose AdvCLIP, the first attack framework for generating downstream-agnostic adversarial examples based on cross-modal pre-trained encoders. AdvCLIP aims to construct a universal adversarial patch for a set of natural images that can fool all the downstream tasks inheriting the victim cross-modal pre-trained encoder. To address the challenges of heterogeneity between different modalities and unknown downstream tasks, we first build a topological graph structure to capture the relevant positions between target samples and their neighbors. Then, we design a topology-deviation based generative adversarial network to generate a universal adversarial patch. By adding the patch to images, we minimize their embeddings similarity to different modality and perturb the sample distribution in the feature space, achieving unviersal non-targeted attacks. Our results demonstrate the excellent attack performance of AdvCLIP on two types of downstream tasks across eight datasets. We also tailor three popular defenses to mitigate AdvCLIP, highlighting the need for new defense mechanisms to defend cross-modal pre-trained encoders.

Learning effective protein representations is critical in a variety of tasks in biology such as predicting protein function or structure. Existing approaches usually pretrain protein language models on a large number of unlabeled amino acid sequences and then finetune the models with some labeled data in downstream tasks. Despite the effectiveness of sequence-based approaches, the power of pretraining on known protein structures, which are available in smaller numbers only, has not been explored for protein property prediction, though protein structures are known to be determinants of protein function. In this paper, we propose to pretrain protein representations according to their 3D structures. We first present a simple yet effective encoder to learn the geometric features of a protein. We pretrain the protein graph encoder by leveraging multiview contrastive learning and different self-prediction tasks. Experimental results on both function prediction and fold classification tasks show that our proposed pretraining methods outperform or are on par with the state-of-the-art sequence-based methods, while using much less pretraining data. Our implementation is available at https://github.com/DeepGraphLearning/GearNet.

Representation learning on text-attributed graphs (TAGs) integrates structural connectivity with rich textual semantics, enabling applications in diverse domains. Current methods largely rely on contrastive learning to maximize cross-modal similarity, assuming tighter coupling between graph and text representations improves transfer performance. However, our empirical analysis reveals that both natural gap expansion and forced gap reduction result in performance degradation by disrupting pre-trained knowledge structures and impairing generalization. This arises from the geometric incompatibility between encoders, where graph encoders capture topological patterns, while text encoders capture semantic structures. Over-alignment compresses these distinct spaces into shared subspaces, causing structure collapse that diminishes both topological reasoning and semantic understanding. We propose LLM4GTA, a gap-aware alignment framework that preserves representation gaps as geometric necessities for maintaining modality-specific knowledge and improving transfer performance. LLM4GTA includes an adaptive gap preservation module to prevent over-alignment by monitoring similarity evolution and an intra-modal compensation mechanism that boosts discriminative power using auxiliary classifiers in graph space. Extensive experiments show significant improvements over existing methods in zero-shot and few-shot scenarios.

Modeling dynamic graphs, such as those found in social networks, recommendation systems, and e-commerce platforms, is crucial for capturing evolving relationships and delivering relevant insights over time. Traditional approaches primarily rely on graph neural networks with temporal components or sequence generation models, which often focus narrowly on the historical context of target nodes. This limitation restricts the ability to adapt to new and emerging patterns in dynamic graphs. To address this challenge, we propose a novel framework, Retrieval-Augmented Generation for Dynamic Graph modeling (RAG4DyG), which enhances dynamic graph predictions by incorporating contextually and temporally relevant examples from broader graph structures. Our approach includes a time- and context-aware contrastive learning module to identify high-quality demonstrations and a graph fusion strategy to effectively integrate these examples with historical contexts. The proposed framework is designed to be effective in both transductive and inductive scenarios, ensuring adaptability to previously unseen nodes and evolving graph structures. Extensive experiments across multiple real-world datasets demonstrate the effectiveness of RAG4DyG in improving predictive accuracy and adaptability for dynamic graph modeling. The code and datasets are publicly available at https://github.com/YuxiaWu/RAG4DyG.

Multimodal recommendation systems have attracted increasing attention for their improved performance by leveraging items' multimodal information. Prior methods often build modality-specific item-item semantic graphs from raw modality features and use them as supplementary structures alongside the user-item interaction graph to enhance user preference learning. However, these semantic graphs suffer from semantic deficiencies, including (1) insufficient modeling of collaborative signals among items and (2) structural distortions introduced by noise in raw modality features, ultimately compromising performance. To address these issues, we first extract collaborative signals from the interaction graph and infuse them into each modality-specific item semantic graph to enhance semantic modeling. Then, we design a modulus-based personalized embedding perturbation mechanism that injects perturbations with modulus-guided personalized intensity into embeddings to generate contrastive views. This enables the model to learn noise-robust representations through contrastive learning, thereby reducing the effect of structural noise in semantic graphs. Besides, we propose a dual representation alignment mechanism that first aligns multiple semantic representations via a designed Anchor-based InfoNCE loss using behavior representations as anchors, and then aligns behavior representations with the fused semantics by standard InfoNCE, to ensure representation consistency. Extensive experiments on four benchmark datasets validate the effectiveness of our framework.

Self-supervised learning (SSL) has been extensively explored in recent years. Particularly, generative SSL has seen emerging success in natural language processing and other AI fields, such as the wide adoption of BERT and GPT. Despite this, contrastive learning-which heavily relies on structural data augmentation and complicated training strategies-has been the dominant approach in graph SSL, while the progress of generative SSL on graphs, especially graph autoencoders (GAEs), has thus far not reached the potential as promised in other fields. In this paper, we identify and examine the issues that negatively impact the development of GAEs, including their reconstruction objective, training robustness, and error metric. We present a masked graph autoencoder GraphMAE that mitigates these issues for generative self-supervised graph pretraining. Instead of reconstructing graph structures, we propose to focus on feature reconstruction with both a masking strategy and scaled cosine error that benefit the robust training of GraphMAE. We conduct extensive experiments on 21 public datasets for three different graph learning tasks. The results manifest that GraphMAE-a simple graph autoencoder with careful designs-can consistently generate outperformance over both contrastive and generative state-of-the-art baselines. This study provides an understanding of graph autoencoders and demonstrates the potential of generative self-supervised pre-training on graphs.

Language Models (LMs) have demonstrated impressive molecule understanding ability on various 1D text-related tasks. However, they inherently lack 2D graph perception - a critical ability of human professionals in comprehending molecules' topological structures. To bridge this gap, we propose MolCA: Molecular Graph-Language Modeling with Cross-Modal Projector and Uni-Modal Adapter. MolCA enables an LM (e.g., Galactica) to understand both text- and graph-based molecular contents via the cross-modal projector. Specifically, the cross-modal projector is implemented as a Q-Former to connect a graph encoder's representation space and an LM's text space. Further, MolCA employs a uni-modal adapter (i.e., LoRA) for the LM's efficient adaptation to downstream tasks. Unlike previous studies that couple an LM with a graph encoder via cross-modal contrastive learning, MolCA retains the LM's ability of open-ended text generation and augments it with 2D graph information. To showcase its effectiveness, we extensively benchmark MolCA on tasks of molecule captioning, IUPAC name prediction, and molecule-text retrieval, on which MolCA significantly outperforms the baselines. Our codes and checkpoints can be found at https://github.com/acharkq/MolCA.

Graph foundation models represent a transformative paradigm for learning transferable representations across diverse graph domains. Recent methods leverage large language models to unify graph and text modalities into a shared representation space using contrastive learning. However, systematic evaluations reveal significant performance degradation at structural boundaries where distinct topological patterns converge, with accuracy losses exceeding 20 percentage points. This issue arises from a key limitation: current methods assume all graph structures can be encoded within a single Euclidean space. In reality, tree structures require hyperbolic geometry to preserve hierarchical branching, while cyclic patterns depend on spherical geometry for closure properties. At structural boundaries, nodes experience conflicting geometric constraints that uniform encoding spaces cannot resolve. This raises a crucial challenge: Can alignment frameworks be designed to respect the intrinsic geometric diversity of graph structures? We introduce GraphShaper, a geometry-aware framework that enhances graph encoding through multi-geometric specialization. Our approach employs expert networks tailored to different geometric spaces, dynamically computing fusion weights to adaptively integrate geometric properties based on local structural characteristics. This adaptive fusion preserves structural integrity before alignment with text embeddings. Extensive experiments demonstrate that GraphShaper achieves 9.47\% accuracy improvements on citation networks and 7.63\% on social networks in zero-shot settings.

Entity linking (EL) aligns textual mentions with their corresponding entities in a knowledge base, facilitating various applications such as semantic search and question answering. Recent advances in multimodal entity linking (MEL) have shown that combining text and images can reduce ambiguity and improve alignment accuracy. However, most existing MEL methods overlook the rich structural information available in the form of knowledge-graph (KG) triples. In this paper, we propose KGMEL, a novel framework that leverages KG triples to enhance MEL. Specifically, it operates in three stages: (1) Generation: Produces high-quality triples for each mention by employing vision-language models based on its text and images. (2) Retrieval: Learns joint mention-entity representations, via contrastive learning, that integrate text, images, and (generated or KG) triples to retrieve candidate entities for each mention. (3) Reranking: Refines the KG triples of the candidate entities and employs large language models to identify the best-matching entity for the mention. Extensive experiments on benchmark datasets demonstrate that KGMEL outperforms existing methods. Our code and datasets are available at: https://github.com/juyeonnn/KGMEL.

In this paper, we study a novel and widely existing problem in graph matching (GM), namely, Bi-level Noisy Correspondence (BNC), which refers to node-level noisy correspondence (NNC) and edge-level noisy correspondence (ENC). In brief, on the one hand, due to the poor recognizability and viewpoint differences between images, it is inevitable to inaccurately annotate some keypoints with offset and confusion, leading to the mismatch between two associated nodes, i.e., NNC. On the other hand, the noisy node-to-node correspondence will further contaminate the edge-to-edge correspondence, thus leading to ENC. For the BNC challenge, we propose a novel method termed Contrastive Matching with Momentum Distillation. Specifically, the proposed method is with a robust quadratic contrastive loss which enjoys the following merits: i) better exploring the node-to-node and edge-to-edge correlations through a GM customized quadratic contrastive learning paradigm; ii) adaptively penalizing the noisy assignments based on the confidence estimated by the momentum teacher. Extensive experiments on three real-world datasets show the robustness of our model compared with 12 competitive baselines. The code is available at https://github.com/XLearning-SCU/2023-ICCV-COMMON.

Large language models are extensively applied across a wide range of tasks, such as customer support, content creation, educational tutoring, and providing financial guidance. However, a well-known drawback is their predisposition to generate hallucinations. This damages the trustworthiness of the information these models provide, impacting decision-making and user confidence. We propose a method to detect hallucinations by looking at the structure of the latent space and finding associations within hallucinated and non-hallucinated generations. We create a graph structure that connects generations that lie closely in the embedding space. Moreover, we employ a Graph Attention Network which utilizes message passing to aggregate information from neighboring nodes and assigns varying degrees of importance to each neighbor based on their relevance. Our findings show that 1) there exists a structure in the latent space that differentiates between hallucinated and non-hallucinated generations, 2) Graph Attention Networks can learn this structure and generalize it to unseen generations, and 3) the robustness of our method is enhanced when incorporating contrastive learning. When evaluated against evidence-based benchmarks, our model performs similarly without access to search-based methods.

Despite recent community revelations about the advancements and potential applications of Large Language Models (LLMs) in understanding Text-Attributed Graph (TAG), the deployment of LLMs for production is hindered by its high computational and storage requirements, as well as long latencies during model inference. Simultaneously, although traditional Graph Neural Networks (GNNs) are light weight and adept at learning structural features of graphs, their ability to grasp the complex semantics in TAG is somewhat constrained for real applications. To address these limitations, we concentrate on the downstream task of node classification in TAG and propose a novel graph knowledge distillation framework, termed Linguistic Graph Knowledge Distillation (LinguGKD), using LLMs as teacher models and GNNs as student models for knowledge distillation. It involves TAG-oriented instruction tuning of LLM on designed tailored prompts, followed by propagating knowledge and aligning the hierarchically learned node features from the teacher LLM to the student GNN in latent space, employing a layer-adaptive contrastive learning strategy. Through extensive experiments on a variety of LLM and GNN models and multiple benchmark datasets, the proposed LinguGKD significantly boosts the student GNN's predictive accuracy and convergence rate, without the need of extra data or model parameters. Compared to teacher LLM, distilled GNN achieves superior inference speed equipped with much fewer computing and storage demands, when surpassing the teacher LLM's classification accuracy on some of benchmark datasets.

Graph neural network (GNN), as a powerful representation learning model on graph data, attracts much attention across various disciplines. However, recent studies show that GNN is vulnerable to adversarial attacks. How to make GNN more robust? What are the key vulnerabilities in GNN? How to address the vulnerabilities and defense GNN against the adversarial attacks? In this paper, we propose DefNet, an effective adversarial defense framework for GNNs. In particular, we first investigate the latent vulnerabilities in every layer of GNNs and propose corresponding strategies including dual-stage aggregation and bottleneck perceptron. Then, to cope with the scarcity of training data, we propose an adversarial contrastive learning method to train the GNN in a conditional GAN manner by leveraging the high-level graph representation. Extensive experiments on three public datasets demonstrate the effectiveness of DefNet in improving the robustness of popular GNN variants, such as Graph Convolutional Network and GraphSAGE, under various types of adversarial attacks.

In this study, we investigate the potential of Large Language Models to complement biomedical knowledge graphs in the training of semantic models for the biomedical and clinical domains. Drawing on the wealth of the UMLS knowledge graph and harnessing cutting-edge Large Language Models, we propose a new state-of-the-art approach for obtaining high-fidelity representations of biomedical concepts and sentences, consisting of three steps: an improved contrastive learning phase, a novel self-distillation phase, and a weight averaging phase. Through rigorous evaluations via the extensive BioLORD testing suite and diverse downstream tasks, we demonstrate consistent and substantial performance improvements over the previous state of the art (e.g. +2pts on MedSTS, +2.5pts on MedNLI-S, +6.1pts on EHR-Rel-B). Besides our new state-of-the-art biomedical model for English, we also distill and release a multilingual model compatible with 50+ languages and finetuned on 7 European languages. Many clinical pipelines can benefit from our latest models. Our new multilingual model enables a range of languages to benefit from our advancements in biomedical semantic representation learning, opening a new avenue for bioinformatics researchers around the world. As a result, we hope to see BioLORD-2023 becoming a precious tool for future biomedical applications.

Protein language models (pLMs) pre-trained on vast protein sequence databases excel at various downstream tasks but lack the structural knowledge essential for many biological applications. To address this, we integrate structural insights from pre-trained protein graph neural networks (pGNNs) into pLMs through a latent-level contrastive learning task. This task aligns residue representations from pLMs with those from pGNNs across multiple proteins, enriching pLMs with inter-protein structural knowledge. Additionally, we incorporate a physical-level task that infuses intra-protein structural knowledge by optimizing pLMs to predict structural tokens. The proposed dual-task framework effectively incorporates both inter-protein and intra-protein structural knowledge into pLMs. Given the variability in the quality of protein structures in PDB, we further introduce a residue loss selection module, which uses a small model trained on high-quality structures to select reliable yet challenging residue losses for the pLM to learn. Applying our structure alignment method to the state-of-the-art ESM2 and AMPLIFY results in notable performance gains across a wide range of tasks, including a 12.7% increase in ESM2 contact prediction. The data, code, and resulting SaESM2 and SaAMPLIFY models will be released on Hugging Face.

Combinatorial inverse problems in high energy physics span enormous algorithmic challenges. This work presents a new deep learning driven clustering algorithm that utilizes a space-time non-local trainable graph constructor, a graph neural network, and a set transformer. The model is trained with loss functions at the graph node, edge and object level, including contrastive learning and meta-supervision. The algorithm can be applied to problems such as charged particle tracking, calorimetry, pile-up discrimination, jet physics, and beyond. We showcase the effectiveness of this cutting-edge AI approach through particle tracking simulations. The code is available online.

With the increasing number of new neural architecture designs and substantial existing neural architectures, it becomes difficult for the researchers to situate their contributions compared with existing neural architectures or establish the connections between their designs and other relevant ones. To discover similar neural architectures in an efficient and automatic manner, we define a new problem Neural Architecture Retrieval which retrieves a set of existing neural architectures which have similar designs to the query neural architecture. Existing graph pre-training strategies cannot address the computational graph in neural architectures due to the graph size and motifs. To fulfill this potential, we propose to divide the graph into motifs which are used to rebuild the macro graph to tackle these issues, and introduce multi-level contrastive learning to achieve accurate graph representation learning. Extensive evaluations on both human-designed and synthesized neural architectures demonstrate the superiority of our algorithm. Such a dataset which contains 12k real-world network architectures, as well as their embedding, is built for neural architecture retrieval.

Recently, research on Text-Attributed Graphs (TAGs) has gained significant attention due to the prevalence of free-text node features in real-world applications and the advancements in Large Language Models (LLMs) that bolster TAG methodologies. However, current TAG approaches face two primary challenges: (i) Heavy reliance on label information and (ii) Limited cross-domain zero/few-shot transferability. These issues constrain the scaling of both data and model size, owing to high labor costs and scaling laws, complicating the development of graph foundation models with strong transferability. In this work, we propose the GraphCLIP framework to address these challenges by learning graph foundation models with strong cross-domain zero/few-shot transferability through a self-supervised contrastive graph-summary pretraining method. Specifically, we generate and curate large-scale graph-summary pair data with the assistance of LLMs, and introduce a novel graph-summary pretraining method, combined with invariant learning, to enhance graph foundation models with strong cross-domain zero-shot transferability. For few-shot learning, we propose a novel graph prompt tuning technique aligned with our pretraining objective to mitigate catastrophic forgetting and minimize learning costs. Extensive experiments show the superiority of GraphCLIP in both zero-shot and few-shot settings, while evaluations across various downstream tasks confirm the versatility of GraphCLIP. Our code is available at: https://github.com/ZhuYun97/GraphCLIP

Zero-shot learning (ZSL) aims to predict unseen classes whose samples have never appeared during training. One of the most effective and widely used semantic information for zero-shot image classification are attributes which are annotations for class-level visual characteristics. However, the current methods often fail to discriminate those subtle visual distinctions between images due to not only the shortage of fine-grained annotations, but also the attribute imbalance and co-occurrence. In this paper, we present a transformer-based end-to-end ZSL method named DUET, which integrates latent semantic knowledge from the pre-trained language models (PLMs) via a self-supervised multi-modal learning paradigm. Specifically, we (1) developed a cross-modal semantic grounding network to investigate the model's capability of disentangling semantic attributes from the images; (2) applied an attribute-level contrastive learning strategy to further enhance the model's discrimination on fine-grained visual characteristics against the attribute co-occurrence and imbalance; (3) proposed a multi-task learning policy for considering multi-model objectives. We find that our DUET can achieve state-of-the-art performance on three standard ZSL benchmarks and a knowledge graph equipped ZSL benchmark. Its components are effective and its predictions are interpretable.

Peptides are essential in biological processes and therapeutics. In this study, we introduce Multi-Peptide, an innovative approach that combines transformer-based language models with Graph Neural Networks (GNNs) to predict peptide properties. We combine PeptideBERT, a transformer model tailored for peptide property prediction, with a GNN encoder to capture both sequence-based and structural features. By employing Contrastive Language-Image Pre-training (CLIP), Multi-Peptide aligns embeddings from both modalities into a shared latent space, thereby enhancing the model's predictive accuracy. Evaluations on hemolysis and nonfouling datasets demonstrate Multi-Peptide's robustness, achieving state-of-the-art 86.185% accuracy in hemolysis prediction. This study highlights the potential of multimodal learning in bioinformatics, paving the way for accurate and reliable predictions in peptide-based research and applications.

We introduce a self-supervised approach for learning node and graph level representations by contrasting structural views of graphs. We show that unlike visual representation learning, increasing the number of views to more than two or contrasting multi-scale encodings do not improve performance, and the best performance is achieved by contrasting encodings from first-order neighbors and a graph diffusion. We achieve new state-of-the-art results in self-supervised learning on 8 out of 8 node and graph classification benchmarks under the linear evaluation protocol. For example, on Cora (node) and Reddit-Binary (graph) classification benchmarks, we achieve 86.8% and 84.5% accuracy, which are 5.5% and 2.4% relative improvements over previous state-of-the-art. When compared to supervised baselines, our approach outperforms them in 4 out of 8 benchmarks. Source code is released at: https://github.com/kavehhassani/mvgrl

Deep supervised learning has achieved great success in the last decade. However, its deficiencies of dependence on manual labels and vulnerability to attacks have driven people to explore a better solution. As an alternative, self-supervised learning attracts many researchers for its soaring performance on representation learning in the last several years. Self-supervised representation learning leverages input data itself as supervision and benefits almost all types of downstream tasks. In this survey, we take a look into new self-supervised learning methods for representation in computer vision, natural language processing, and graph learning. We comprehensively review the existing empirical methods and summarize them into three main categories according to their objectives: generative, contrastive, and generative-contrastive (adversarial). We further investigate related theoretical analysis work to provide deeper thoughts on how self-supervised learning works. Finally, we briefly discuss open problems and future directions for self-supervised learning. An outline slide for the survey is provided.

This paper proposes a simple self-supervised approach for learning a representation for visual correspondence from raw video. We cast correspondence as prediction of links in a space-time graph constructed from video. In this graph, the nodes are patches sampled from each frame, and nodes adjacent in time can share a directed edge. We learn a representation in which pairwise similarity defines transition probability of a random walk, so that long-range correspondence is computed as a walk along the graph. We optimize the representation to place high probability along paths of similarity. Targets for learning are formed without supervision, by cycle-consistency: the objective is to maximize the likelihood of returning to the initial node when walking along a graph constructed from a palindrome of frames. Thus, a single path-level constraint implicitly supervises chains of intermediate comparisons. When used as a similarity metric without adaptation, the learned representation outperforms the self-supervised state-of-the-art on label propagation tasks involving objects, semantic parts, and pose. Moreover, we demonstrate that a technique we call edge dropout, as well as self-supervised adaptation at test-time, further improve transfer for object-centric correspondence.

A key feature of neural models is that they can produce semantic vector representations of objects (texts, images, speech, etc.) ensuring that similar objects are close to each other in the vector space. While much work has focused on learning representations for other modalities, there are no aligned cross-modal representations for text and knowledge base (KB) elements. One challenge for learning such representations is the lack of parallel data, which we use contrastive training on heuristics-based datasets and data augmentation to overcome, training embedding models on (KB graph, text) pairs. On WebNLG, a cleaner manually crafted dataset, we show that they learn aligned representations suitable for retrieval. We then fine-tune on annotated data to create EREDAT (Ensembled Representations for Evaluation of DAta-to-Text), a similarity metric between English text and KB graphs. EREDAT outperforms or matches state-of-the-art metrics in terms of correlation with human judgments on WebNLG even though, unlike them, it does not require a reference text to compare against.

Deep neural networks trained on Functional Connectivity (FC) networks extracted from functional Magnetic Resonance Imaging (fMRI) data have gained popularity due to the increasing availability of data and advances in model architectures, including Graph Neural Network (GNN). Recent research on the application of GNN to FC suggests that exploiting the time-varying properties of the FC could significantly improve the accuracy and interpretability of the model prediction. However, the high cost of acquiring high-quality fMRI data and corresponding phenotypic labels poses a hurdle to their application in real-world settings, such that a model na\"ively trained in a supervised fashion can suffer from insufficient performance or a lack of generalization on a small number of data. In addition, most Self-Supervised Learning (SSL) approaches for GNNs to date adopt a contrastive strategy, which tends to lose appropriate semantic information when the graph structure is perturbed or does not leverage both spatial and temporal information simultaneously. In light of these challenges, we propose a generative SSL approach that is tailored to effectively harness spatio-temporal information within dynamic FC. Our empirical results, experimented with large-scale (>50,000) fMRI datasets, demonstrate that our approach learns valuable representations and enables the construction of accurate and robust models when fine-tuned for downstream tasks.

Learning behavioral patterns from observational data has been a de-facto approach to motion forecasting. Yet, the current paradigm suffers from two shortcomings: brittle under distribution shifts and inefficient for knowledge transfer. In this work, we propose to address these challenges from a causal representation perspective. We first introduce a causal formalism of motion forecasting, which casts the problem as a dynamic process with three groups of latent variables, namely invariant variables, style confounders, and spurious features. We then introduce a learning framework that treats each group separately: (i) unlike the common practice mixing datasets collected from different locations, we exploit their subtle distinctions by means of an invariance loss encouraging the model to suppress spurious correlations; (ii) we devise a modular architecture that factorizes the representations of invariant mechanisms and style confounders to approximate a sparse causal graph; (iii) we introduce a style contrastive loss that not only enforces the structure of style representations but also serves as a self-supervisory signal for test-time refinement on the fly. Experiments on synthetic and real datasets show that our proposed method improves the robustness and reusability of learned motion representations, significantly outperforming prior state-of-the-art motion forecasting models for out-of-distribution generalization and low-shot transfer.

Term clustering is important in biomedical knowledge graph construction. Using similarities between terms embedding is helpful for term clustering. State-of-the-art term embeddings leverage pretrained language models to encode terms, and use synonyms and relation knowledge from knowledge graphs to guide contrastive learning. These embeddings provide close embeddings for terms belonging to the same concept. However, from our probing experiments, these embeddings are not sensitive to minor textual differences which leads to failure for biomedical term clustering. To alleviate this problem, we adjust the sampling strategy in pretraining term embeddings by providing dynamic hard positive and negative samples during contrastive learning to learn fine-grained representations which result in better biomedical term clustering. We name our proposed method as CODER++, and it has been applied in clustering biomedical concepts in the newly released Biomedical Knowledge Graph named BIOS.

Building 3D scene graphs has recently emerged as a topic in scene representation for several embodied AI applications to represent the world in a structured and rich manner. With their increased use in solving downstream tasks (eg, navigation and room rearrangement), can we leverage and recycle them for creating 3D maps of environments, a pivotal step in agent operation? We focus on the fundamental problem of aligning pairs of 3D scene graphs whose overlap can range from zero to partial and can contain arbitrary changes. We propose SGAligner, the first method for aligning pairs of 3D scene graphs that is robust to in-the-wild scenarios (ie, unknown overlap -- if any -- and changes in the environment). We get inspired by multi-modality knowledge graphs and use contrastive learning to learn a joint, multi-modal embedding space. We evaluate on the 3RScan dataset and further showcase that our method can be used for estimating the transformation between pairs of 3D scenes. Since benchmarks for these tasks are missing, we create them on this dataset. The code, benchmark, and trained models are available on the project website.

Many machine learning tasks can benefit from external knowledge. Large knowledge graphs store such knowledge, and embedding methods can be used to distill it into ready-to-use vector representations for downstream applications. For this purpose, current models have however two limitations: they are primarily optimized for link prediction, via local contrastive learning, and they struggle to scale to the largest graphs due to GPU memory limits. To address these, we introduce SEPAL: a Scalable Embedding Propagation ALgorithm for large knowledge graphs designed to produce high-quality embeddings for downstream tasks at scale. The key idea of SEPAL is to enforce global embedding alignment by optimizing embeddings only on a small core of entities, and then propagating them to the rest of the graph via message passing. We evaluate SEPAL on 7 large-scale knowledge graphs and 46 downstream machine learning tasks. Our results show that SEPAL significantly outperforms previous methods on downstream tasks. In addition, SEPAL scales up its base embedding model, enabling fitting huge knowledge graphs on commodity hardware.

Workforce transformation across diverse industries has driven an increased demand for specialized natural language processing capabilities. Nevertheless, tasks derived from work-related contexts inherently reflect real-world complexities, characterized by long-tailed distributions, extreme multi-label target spaces, and scarce data availability. The rise of generalist embedding models prompts the question of their performance in the work domain, especially as progress in the field has focused mainly on individual tasks. To this end, we introduce WorkBench, the first unified evaluation suite spanning six work-related tasks formulated explicitly as ranking problems, establishing a common ground for multi-task progress. Based on this benchmark, we find significant positive cross-task transfer, and use this insight to compose task-specific bipartite graphs from real-world data, synthetically enriched through grounding. This leads to Unified Work Embeddings (UWE), a task-agnostic bi-encoder that exploits our training-data structure with a many-to-many InfoNCE objective, and leverages token-level embeddings with task-agnostic soft late interaction. UWE demonstrates zero-shot ranking performance on unseen target spaces in the work domain, enables low-latency inference by caching the task target space embeddings, and shows significant gains in macro-averaged MAP and RP@10 over generalist embedding models.

Recently, using large language models (LLMs) for data augmentation has led to considerable improvements in unsupervised sentence embedding models. However, existing methods encounter two primary challenges: limited data diversity and high data noise. Current approaches often neglect fine-grained knowledge, such as entities and quantities, leading to insufficient diversity. Additionally, unsupervised data frequently lacks discriminative information, and the generated synthetic samples may introduce noise. In this paper, we propose a pipeline-based data augmentation method via LLMs and introduce the Gaussian-decayed gradient-assisted Contrastive Sentence Embedding (GCSE) model to enhance unsupervised sentence embeddings. To tackle the issue of low data diversity, our pipeline utilizes knowledge graphs (KGs) to extract entities and quantities, enabling LLMs to generate more diverse, knowledge-enriched samples. To address high data noise, the GCSE model uses a Gaussian-decayed function to limit the impact of false hard negative samples, enhancing the model's discriminative capability. Experimental results show that our approach achieves state-of-the-art performance in semantic textual similarity (STS) tasks, using fewer data samples and smaller LLMs, demonstrating its efficiency and robustness across various models.

Contrastive Learning has recently received interest due to its success in self-supervised representation learning in the computer vision domain. However, the origins of Contrastive Learning date as far back as the 1990s and its development has spanned across many fields and domains including Metric Learning and natural language processing. In this paper we provide a comprehensive literature review and we propose a general Contrastive Representation Learning framework that simplifies and unifies many different contrastive learning methods. We also provide a taxonomy for each of the components of contrastive learning in order to summarise it and distinguish it from other forms of machine learning. We then discuss the inductive biases which are present in any contrastive learning system and we analyse our framework under different views from various sub-fields of Machine Learning. Examples of how contrastive learning has been applied in computer vision, natural language processing, audio processing, and others, as well as in Reinforcement Learning are also presented. Finally, we discuss the challenges and some of the most promising future research directions ahead.

We propose DiffCSE, an unsupervised contrastive learning framework for learning sentence embeddings. DiffCSE learns sentence embeddings that are sensitive to the difference between the original sentence and an edited sentence, where the edited sentence is obtained by stochastically masking out the original sentence and then sampling from a masked language model. We show that DiffSCE is an instance of equivariant contrastive learning (Dangovski et al., 2021), which generalizes contrastive learning and learns representations that are insensitive to certain types of augmentations and sensitive to other "harmful" types of augmentations. Our experiments show that DiffCSE achieves state-of-the-art results among unsupervised sentence representation learning methods, outperforming unsupervised SimCSE by 2.3 absolute points on semantic textual similarity tasks.

The performance of algorithms for neural architecture search strongly depends on the parametrization of the search space. We use contrastive learning to identify networks across different initializations based on their data Jacobians, and automatically produce the first architecture embeddings independent from the parametrization of the search space. Using our contrastive embeddings, we show that traditional black-box optimization algorithms, without modification, can reach state-of-the-art performance in Neural Architecture Search. As our method provides a unified embedding space, we perform for the first time transfer learning between search spaces. Finally, we show the evolution of embeddings during training, motivating future studies into using embeddings at different training stages to gain a deeper understanding of the networks in a search space.

Recent empirical works have successfully used unlabeled data to learn feature representations that are broadly useful in downstream classification tasks. Several of these methods are reminiscent of the well-known word2vec embedding algorithm: leveraging availability of pairs of semantically "similar" data points and "negative samples," the learner forces the inner product of representations of similar pairs with each other to be higher on average than with negative samples. The current paper uses the term contrastive learning for such algorithms and presents a theoretical framework for analyzing them by introducing latent classes and hypothesizing that semantically similar points are sampled from the same latent class. This framework allows us to show provable guarantees on the performance of the learned representations on the average classification task that is comprised of a subset of the same set of latent classes. Our generalization bound also shows that learned representations can reduce (labeled) sample complexity on downstream tasks. We conduct controlled experiments in both the text and image domains to support the theory.

While static word embedding models are known to represent linguistic analogies as parallel lines in high-dimensional space, the underlying mechanism as to why they result in such geometric structures remains obscure. We find that an elementary contrastive-style method employed over distributional information performs competitively with popular word embedding models on analogy recovery tasks, while achieving dramatic speedups in training time. Further, we demonstrate that a contrastive loss is sufficient to create these parallel structures in word embeddings, and establish a precise relationship between the co-occurrence statistics and the geometric structure of the resulting word embeddings.

Subgraph matching is vital in knowledge graph (KG) question answering, molecule design, scene graph, code and circuit search, etc. Neural methods have shown promising results for subgraph matching. Our study of recent systems suggests refactoring them into a unified design space for graph matching networks. Existing methods occupy only a few isolated patches in this space, which remains largely uncharted. We undertake the first comprehensive exploration of this space, featuring such axes as attention-based vs. soft permutation-based interaction between query and corpus graphs, aligning nodes vs. edges, and the form of the final scoring network that integrates neural representations of the graphs. Our extensive experiments reveal that judicious and hitherto-unexplored combinations of choices in this space lead to large performance benefits. Beyond better performance, our study uncovers valuable insights and establishes general design principles for neural graph representation and interaction, which may be of wider interest.

This paper presents miCSE, a mutual information-based Contrastive learning framework that significantly advances the state-of-the-art in few-shot sentence embedding. The proposed approach imposes alignment between the attention pattern of different views during contrastive learning. Learning sentence embeddings with miCSE entails enforcing the syntactic consistency across augmented views for every single sentence, making contrastive self-supervised learning more sample efficient. As a result, the proposed approach shows strong performance in the few-shot learning domain. While it achieves superior results compared to state-of-the-art methods on multiple benchmarks in few-shot learning, it is comparable in the full-shot scenario. The proposed approach is conceptually simple, easy to implement and optimize, yet empirically powerful. This study opens up avenues for efficient self-supervised learning methods that are more robust than current contrastive methods for sentence embedding.

Learning semantically meaningful sentence embeddings is an open problem in natural language processing. In this work, we propose a sentence embedding learning approach that exploits both visual and textual information via a multimodal contrastive objective. Through experiments on a variety of semantic textual similarity tasks, we demonstrate that our approach consistently improves the performance across various datasets and pre-trained encoders. In particular, combining a small amount of multimodal data with a large text-only corpus, we improve the state-of-the-art average Spearman's correlation by 1.7%. By analyzing the properties of the textual embedding space, we show that our model excels in aligning semantically similar sentences, providing an explanation for its improved performance.

This paper studies learning on text-attributed graphs (TAGs), where each node is associated with a text description. An ideal solution for such a problem would be integrating both the text and graph structure information with large language models and graph neural networks (GNNs). However, the problem becomes very challenging when graphs are large due to the high computational complexity brought by training large language models and GNNs together. In this paper, we propose an efficient and effective solution to learning on large text-attributed graphs by fusing graph structure and language learning with a variational Expectation-Maximization (EM) framework, called GLEM. Instead of simultaneously training large language models and GNNs on big graphs, GLEM proposes to alternatively update the two modules in the E-step and M-step. Such a procedure allows training the two modules separately while simultaneously allowing the two modules to interact and mutually enhance each other. Extensive experiments on multiple data sets demonstrate the efficiency and effectiveness of the proposed approach.

Recent representation learning approaches enhance neural topic models by optimizing the weighted linear combination of the evidence lower bound (ELBO) of the log-likelihood and the contrastive learning objective that contrasts pairs of input documents. However, document-level contrastive learning might capture low-level mutual information, such as word ratio, which disturbs topic modeling. Moreover, there is a potential conflict between the ELBO loss that memorizes input details for better reconstruction quality, and the contrastive loss which attempts to learn topic representations that generalize among input documents. To address these issues, we first introduce a novel contrastive learning method oriented towards sets of topic vectors to capture useful semantics that are shared among a set of input documents. Secondly, we explicitly cast contrastive topic modeling as a gradient-based multi-objective optimization problem, with the goal of achieving a Pareto stationary solution that balances the trade-off between the ELBO and the contrastive objective. Extensive experiments demonstrate that our framework consistently produces higher-performing neural topic models in terms of topic coherence, topic diversity, and downstream performance.

Vector representations of natural language are ubiquitous in search applications. Recently, various methods based on contrastive learning have been proposed to learn textual representations from unlabelled data; by maximizing alignment between minimally-perturbed embeddings of the same text, and encouraging a uniform distribution of embeddings across a broader corpus. Differently, we propose maximizing alignment between texts and a composition of their phrasal constituents. We consider several realizations of this objective and elaborate the impact on representations in each case. Experimental results on semantic textual similarity tasks show improvements over baselines that are comparable with state-of-the-art approaches. Moreover, this work is the first to do so without incurring costs in auxiliary training objectives or additional network parameters.

Contrastive learning typically matches pairs of related views among a number of unrelated negative views. Views can be generated (e.g. by augmentations) or be observed. We investigate matching when there are more than two related views which we call poly-view tasks, and derive new representation learning objectives using information maximization and sufficient statistics. We show that with unlimited computation, one should maximize the number of related views, and with a fixed compute budget, it is beneficial to decrease the number of unique samples whilst increasing the number of views of those samples. In particular, poly-view contrastive models trained for 128 epochs with batch size 256 outperform SimCLR trained for 1024 epochs at batch size 4096 on ImageNet1k, challenging the belief that contrastive models require large batch sizes and many training epochs.

In this work we propose a simple and efficient framework for learning sentence representations from unlabelled data. Drawing inspiration from the distributional hypothesis and recent work on learning sentence representations, we reformulate the problem of predicting the context in which a sentence appears as a classification problem. Given a sentence and its context, a classifier distinguishes context sentences from other contrastive sentences based on their vector representations. This allows us to efficiently learn different types of encoding functions, and we show that the model learns high-quality sentence representations. We demonstrate that our sentence representations outperform state-of-the-art unsupervised and supervised representation learning methods on several downstream NLP tasks that involve understanding sentence semantics while achieving an order of magnitude speedup in training time.

This paper presents SimCSE, a simple contrastive learning framework that greatly advances state-of-the-art sentence embeddings. We first describe an unsupervised approach, which takes an input sentence and predicts itself in a contrastive objective, with only standard dropout used as noise. This simple method works surprisingly well, performing on par with previous supervised counterparts. We find that dropout acts as minimal data augmentation, and removing it leads to a representation collapse. Then, we propose a supervised approach, which incorporates annotated pairs from natural language inference datasets into our contrastive learning framework by using "entailment" pairs as positives and "contradiction" pairs as hard negatives. We evaluate SimCSE on standard semantic textual similarity (STS) tasks, and our unsupervised and supervised models using BERT base achieve an average of 76.3% and 81.6% Spearman's correlation respectively, a 4.2% and 2.2% improvement compared to the previous best results. We also show -- both theoretically and empirically -- that the contrastive learning objective regularizes pre-trained embeddings' anisotropic space to be more uniform, and it better aligns positive pairs when supervised signals are available.

Graph learning has become indispensable for interpreting and harnessing relational data in diverse fields, ranging from recommendation systems to social network analysis. In this context, a variety of GNNs have emerged as promising methodologies for encoding the structural information of graphs. By effectively capturing the graph's underlying structure, these GNNs have shown great potential in enhancing performance in graph learning tasks, such as link prediction and node classification. However, despite their successes, a significant challenge persists: these advanced methods often face difficulties in generalizing to unseen graph data that significantly differs from the training instances. In this work, our aim is to advance the graph learning paradigm by developing a general graph foundation model. This model is designed to understand the complex topological patterns present in diverse graph data, enabling it to excel in zero-shot graph learning tasks across different downstream datasets. To achieve this goal, we address several key technical challenges in our OpenGraph model. Firstly, we propose a unified graph tokenizer to adapt our graph model to generalize well on unseen graph data, even when the underlying graph properties differ significantly from those encountered during training. Secondly, we develop a scalable graph transformer as the foundational encoder, which effectively captures node-wise dependencies within the global topological context. Thirdly, we introduce a data augmentation mechanism enhanced by a LLM to alleviate the limitations of data scarcity in real-world scenarios. Extensive experiments validate the effectiveness of our framework. By adapting our OpenGraph to new graph characteristics and comprehending the nuances of diverse graphs, our approach achieves remarkable zero-shot graph learning performance across various settings and domains.

Contrastive learning has gained widespread adoption for retrieval tasks due to its minimal requirement for manual annotations. However, popular contrastive frameworks typically learn from binary relevance, making them ineffective at incorporating direct fine-grained rankings. In this paper, we curate a large-scale dataset featuring detailed relevance scores for each query-document pair to facilitate future research and evaluation. Subsequently, we propose Generalized Contrastive Learning for Multi-Modal Retrieval and Ranking (GCL), which is designed to learn from fine-grained rankings beyond binary relevance scores. Our results show that GCL achieves a 94.5% increase in NDCG@10 for in-domain and 26.3 to 48.8% increases for cold-start evaluations, all relative to the CLIP baseline and involving ground truth rankings.

Contrastive learning -- a modern approach to extract useful representations from unlabeled data by training models to distinguish similar samples from dissimilar ones -- has driven significant progress in foundation models. In this work, we develop a new theoretical framework for analyzing data augmentation-based contrastive learning, with a focus on SimCLR as a representative example. Our approach is based on the concept of approximate sufficient statistics, which we extend beyond its original definition in oko2025statistical for contrastive language-image pretraining (CLIP) using KL-divergence. We generalize it to equivalent forms and general f-divergences, and show that minimizing SimCLR and other contrastive losses yields encoders that are approximately sufficient. Furthermore, we demonstrate that these near-sufficient encoders can be effectively adapted to downstream regression and classification tasks, with performance depending on their sufficiency and the error induced by data augmentation in contrastive learning. Concrete examples in linear regression and topic classification are provided to illustrate the broad applicability of our results.

Contrastive self-supervised learning has become a prominent technique in representation learning. The main step in these methods is to contrast semantically similar and dissimilar pairs of samples. However, in the domain of Natural Language Processing (NLP), the augmentation methods used in creating similar pairs with regard to contrastive learning (CL) assumptions are challenging. This is because, even simply modifying a word in the input might change the semantic meaning of the sentence, and hence, would violate the distributional hypothesis. In this review paper, we formalize the contrastive learning framework, emphasize the considerations that need to be addressed in the data transformation step, and review the state-of-the-art methods and evaluations for contrastive representation learning in NLP. Finally, we describe some challenges and potential directions for learning better text representations using contrastive methods.

Contrastive learning has been the dominant approach to train state-of-the-art sentence embeddings. Previous studies have typically learned sentence embeddings either through the use of human-annotated natural language inference (NLI) data or via large-scale unlabeled sentences in an unsupervised manner. However, even in the case of unlabeled data, their acquisition presents challenges in certain domains due to various reasons. To address these issues, we present SynCSE, a contrastive learning framework that trains sentence embeddings with synthesized data. Specifically, we explore utilizing large language models to synthesize the required data samples for contrastive learning, including (1) producing positive and negative annotations given unlabeled sentences (SynCSE-partial), and (2) generating sentences along with their corresponding annotations from scratch (SynCSE-scratch). Experimental results on sentence similarity and reranking tasks indicate that both SynCSE-partial and SynCSE-scratch greatly outperform unsupervised baselines, and SynCSE-partial even achieves comparable performance to the supervised models in most settings.

Contrastive learning, a prominent approach to representation learning, traditionally assumes positive pairs are closely related samples (the same image or class) and negative pairs are distinct samples. We challenge this assumption by proposing to learn from arbitrary pairs, allowing any pair of samples to be positive within our framework.The primary challenge of the proposed approach lies in applying contrastive learning to disparate pairs which are semantically distant. Motivated by the discovery that SimCLR can separate given arbitrary pairs (e.g., garter snake and table lamp) in a subspace, we propose a feature filter in the condition of class pairs that creates the requisite subspaces by gate vectors selectively activating or deactivating dimensions. This filter can be optimized through gradient descent within a conventional contrastive learning mechanism. We present Hydra, a universal contrastive learning framework for visual representations that extends conventional contrastive learning to accommodate arbitrary pairs. Our approach is validated using IN1K, where 1K diverse classes compose 500,500 pairs, most of them being distinct. Surprisingly, Hydra achieves superior performance in this challenging setting. Additional benefits include the prevention of dimensional collapse and the discovery of class relationships. Our work highlights the value of learning common features of arbitrary pairs and potentially broadens the applicability of contrastive learning techniques on the sample pairs with weak relationships.

The impressive performance of GPT-3 using natural language prompts and in-context learning has inspired work on better fine-tuning of moderately-sized models under this paradigm. Following this line of work, we present a contrastive learning framework that clusters inputs from the same class for better generality of models trained with only limited examples. Specifically, we propose a supervised contrastive framework that clusters inputs from the same class under different augmented "views" and repel the ones from different classes. We create different "views" of an example by appending it with different language prompts and contextual demonstrations. Combining a contrastive loss with the standard masked language modeling (MLM) loss in prompt-based few-shot learners, the experimental results show that our method can improve over the state-of-the-art methods in a diverse set of 15 language tasks. Our framework makes minimal assumptions on the task or the base model, and can be applied to many recent methods with little modification. The code will be made available at: https://github.com/yiren-jian/LM-SupCon.

Recent improvements in KG-to-text generation are due to additional auxiliary pre-training tasks designed to give the fine-tune task a boost in performance. These tasks require extensive computational resources while only suggesting marginal improvements. Here, we demonstrate that by fusing graph-aware elements into existing pre-trained language models, we are able to outperform state-of-the-art models and close the gap imposed by additional pre-training tasks. We do so by proposing a mask structure to capture neighborhood information and a novel type encoder that adds a bias to the graph-attention weights depending on the connection type. Experiments on two KG-to-text benchmark datasets show our models are competitive while involving fewer parameters and no additional pre-training tasks. By formulating the problem as a framework, we can interchange the various proposed components and begin interpreting KG-to-text generative models based on the topological and type information found in a graph.

Artificial General Intelligence (AGI) has revolutionized numerous fields, yet its integration with graph data, a cornerstone in our interconnected world, remains nascent. This paper presents a pioneering survey on the emerging domain of graph prompts in AGI, addressing key challenges and opportunities in harnessing graph data for AGI applications. Despite substantial advancements in AGI across natural language processing and computer vision, the application to graph data is relatively underexplored. This survey critically evaluates the current landscape of AGI in handling graph data, highlighting the distinct challenges in cross-modality, cross-domain, and cross-task applications specific to graphs. Our work is the first to propose a unified framework for understanding graph prompt learning, offering clarity on prompt tokens, token structures, and insertion patterns in the graph domain. We delve into the intrinsic properties of graph prompts, exploring their flexibility, expressiveness, and interplay with existing graph models. A comprehensive taxonomy categorizes over 100 works in this field, aligning them with pre-training tasks across node-level, edge-level, and graph-level objectives. Additionally, we present, ProG, a Python library, and an accompanying website, to support and advance research in graph prompting. The survey culminates in a discussion of current challenges and future directions, offering a roadmap for research in graph prompting within AGI. Through this comprehensive analysis, we aim to catalyze further exploration and practical applications of AGI in graph data, underlining its potential to reshape AGI fields and beyond. ProG and the website can be accessed by https://github.com/WxxShirley/Awesome-Graph-Prompt, and https://github.com/sheldonresearch/ProG, respectively.

Graphs can model complex relationships between objects, enabling a myriad of Web applications such as online page/article classification and social recommendation. While graph neural networks(GNNs) have emerged as a powerful tool for graph representation learning, in an end-to-end supervised setting, their performance heavily rely on a large amount of task-specific supervision. To reduce labeling requirement, the "pre-train, fine-tune" and "pre-train, prompt" paradigms have become increasingly common. In particular, prompting is a popular alternative to fine-tuning in natural language processing, which is designed to narrow the gap between pre-training and downstream objectives in a task-specific manner. However, existing study of prompting on graphs is still limited, lacking a universal treatment to appeal to different downstream tasks. In this paper, we propose GraphPrompt, a novel pre-training and prompting framework on graphs. GraphPrompt not only unifies pre-training and downstream tasks into a common task template, but also employs a learnable prompt to assist a downstream task in locating the most relevant knowledge from the pre-train model in a task-specific manner. Finally, we conduct extensive experiments on five public datasets to evaluate and analyze GraphPrompt.

Graph In-Context Learning, with the ability to adapt pre-trained graph models to novel and diverse downstream graphs without updating any parameters, has gained much attention in the community. The key to graph in-context learning is to perform downstream graphs conditioned on chosen prompt examples. Existing methods randomly select subgraphs or edges as prompts, leading to noisy graph prompts and inferior model performance. Additionally, due to the gap between pre-training and testing graphs, when the number of classes in the testing graphs is much greater than that in the training, the in-context learning ability will also significantly deteriorate. To tackle the aforementioned challenges, we develop a multi-stage adaptive prompt optimization method GraphPrompter, which optimizes the entire process of generating, selecting, and using graph prompts for better in-context learning capabilities. Firstly, Prompt Generator introduces a reconstruction layer to highlight the most informative edges and reduce irrelevant noise for graph prompt construction. Furthermore, in the selection stage, Prompt Selector employs the k-nearest neighbors algorithm and pre-trained selection layers to dynamically choose appropriate samples and minimize the influence of irrelevant prompts. Finally, we leverage a Prompt Augmenter with a cache replacement strategy to enhance the generalization capability of the pre-trained model on new datasets. Extensive experiments show that GraphPrompter effectively enhances the in-context learning ability of graph models. On average across all the settings, our approach surpasses the state-of-the-art baselines by over 8%. Our code is released at https://github.com/karin0018/GraphPrompter.

Contrastive learning has become a popular approach in natural language processing, particularly for the learning of sentence embeddings. However, the discrete nature of natural language makes it difficult to ensure the quality of positive and negative sample pairs generated through data augmentation methods. Although supervised contrastive learning can produce more accurate sample pairs with human feedback labels, it still lacks fine-grained training signals. In this paper, we propose to improve Contrastive Learning of sentence embeddings from AI Feedback (CLAIF). Our method utilizes AI feedback from large pre-trained language models (LLMs) to construct sample pairs with fine-grained sample similarity scores to improve contrastive learning. Besides, we combine human feedback and AI feedback to provide better supervision signals for supervised contrastive learning of sentence embeddings. Experimental results show that our method achieves state-of-the-art performance on several semantic textual similarity (STS) and transfer learning tasks compared to other unsupervised and supervised contrastive learning methods.

Designing a single model to address multiple tasks has been a long-standing objective in artificial intelligence. Recently, large language models have demonstrated exceptional capability in solving different tasks within the language domain. However, a unified model for various graph tasks remains underexplored, primarily due to the challenges unique to the graph learning domain. First, graph data from different areas carry distinct attributes and follow different distributions. Such discrepancy makes it hard to represent graphs in a single representation space. Second, tasks on graphs diversify into node, link, and graph tasks, requiring distinct embedding strategies. Finally, an appropriate graph prompting paradigm for in-context learning is unclear. We propose One for All (OFA), the first general framework that can use a single graph model to address the above challenges. Specifically, OFA proposes text-attributed graphs to unify different graph data by describing nodes and edges with natural language and uses language models to encode the diverse and possibly cross-domain text attributes to feature vectors in the same embedding space. Furthermore, OFA introduces the concept of nodes-of-interest to standardize different tasks with a single task representation. For in-context learning on graphs, OFA introduces a novel graph prompting paradigm that appends prompting substructures to the input graph, which enables it to address varied tasks without fine-tuning. We train the OFA model using graph data from multiple domains (including citation networks, molecular graphs, knowledge graphs, etc.) simultaneously and evaluate its ability in supervised, few-shot, and zero-shot learning scenarios. OFA performs well across different tasks, making it the first general-purpose across-domains classification model on graphs.

Graphs or networks are a very convenient way to represent data with lots of interaction. Recently, Machine Learning on Graph data has gained a lot of traction. In particular, vertex classification and missing edge detection have very interesting applications, ranging from drug discovery to recommender systems. To achieve such tasks, tremendous work has been accomplished to learn embedding of nodes and edges into finite-dimension vector spaces. This task is called Graph Representation Learning. However, Graph Representation Learning techniques often display prohibitive time and memory complexities, preventing their use in real-time with business size graphs. In this paper, we address this issue by leveraging a degeneracy property of Graphs - the K-Core Decomposition. We present two techniques taking advantage of this decomposition to reduce the time and memory consumption of walk-based Graph Representation Learning algorithms. We evaluate the performances, expressed in terms of quality of embedding and computational resources, of the proposed techniques on several academic datasets. Our code is available at https://github.com/SBrandeis/kcore-embedding

While text-to-image generative models can synthesize diverse and faithful contents, subject variation across multiple creations limits the application in long content generation. Existing approaches require time-consuming tuning, references for all subjects, or access to other creations. We introduce Contrastive Concept Instantiation (CoCoIns) to effectively synthesize consistent subjects across multiple independent creations. The framework consists of a generative model and a mapping network, which transforms input latent codes into pseudo-words associated with certain instances of concepts. Users can generate consistent subjects with the same latent codes. To construct such associations, we propose a contrastive learning approach that trains the network to differentiate the combination of prompts and latent codes. Extensive evaluations of human faces with a single subject show that CoCoIns performs comparably to existing methods while maintaining higher flexibility. We also demonstrate the potential of extending CoCoIns to multiple subjects and other object categories.

Graph Neural Networks (GNNs) are an effective framework for representation learning of graphs. GNNs follow a neighborhood aggregation scheme, where the representation vector of a node is computed by recursively aggregating and transforming representation vectors of its neighboring nodes. Many GNN variants have been proposed and have achieved state-of-the-art results on both node and graph classification tasks. However, despite GNNs revolutionizing graph representation learning, there is limited understanding of their representational properties and limitations. Here, we present a theoretical framework for analyzing the expressive power of GNNs to capture different graph structures. Our results characterize the discriminative power of popular GNN variants, such as Graph Convolutional Networks and GraphSAGE, and show that they cannot learn to distinguish certain simple graph structures. We then develop a simple architecture that is provably the most expressive among the class of GNNs and is as powerful as the Weisfeiler-Lehman graph isomorphism test. We empirically validate our theoretical findings on a number of graph classification benchmarks, and demonstrate that our model achieves state-of-the-art performance.

Contrastive learning has been demonstrated to be effective in enhancing pre-trained language models (PLMs) to derive superior universal sentence embeddings. However, existing contrastive methods still have two limitations. Firstly, previous works may acquire poor performance under domain shift settings, thus hindering the application of sentence representations in practice. We attribute this low performance to the over-parameterization of PLMs with millions of parameters. To alleviate it, we propose PromCSE (Prompt-based Contrastive Learning for Sentence Embeddings), which only trains small-scale Soft Prompt (i.e., a set of trainable vectors) while keeping PLMs fixed. Secondly, the commonly used NT-Xent loss function of contrastive learning does not fully exploit hard negatives in supervised learning settings. To this end, we propose to integrate an Energy-based Hinge loss to enhance the pairwise discriminative power, inspired by the connection between the NT-Xent loss and the Energy-based Learning paradigm. Empirical results on seven standard semantic textual similarity (STS) tasks and a domain-shifted STS task both show the effectiveness of our method compared with the current state-of-the-art sentence embedding models. Our code is publicly avaliable at https://github.com/YJiangcm/PromCSE

While great success has been achieved in building vision models with Contrastive Language-Image Pre-training (CLIP) over internet-scale image-text pairs, building transferable Graph Neural Networks (GNNs) with CLIP pipeline is challenging because of the scarcity of labeled data and text supervision, different levels of downstream tasks, and the conceptual gaps between domains. In this work, to address these issues, we propose a multi-modal prompt learning paradigm to effectively adapt pre-trained GNN to downstream tasks and data, given only a few semantically labeled samples, each with extremely weak text supervision. Our new paradigm embeds the graphs directly in the same space as the Large Language Models (LLMs) by learning both graph prompts and text prompts simultaneously. We demonstrate the superior performance of our paradigm in few-shot, multi-task-level, and cross-domain settings. Moreover, we build the first CLIP-style zero-shot classification prototype that can generalize GNNs to unseen classes with extremely weak text supervision. The code is available at https://github.com/Violet24K/Morpher.

Given a graph with textual attributes, we enable users to `chat with their graph': that is, to ask questions about the graph using a conversational interface. In response to a user's questions, our method provides textual replies and highlights the relevant parts of the graph. While existing works integrate large language models (LLMs) and graph neural networks (GNNs) in various ways, they mostly focus on either conventional graph tasks (such as node, edge, and graph classification), or on answering simple graph queries on small or synthetic graphs. In contrast, we develop a flexible question-answering framework targeting real-world textual graphs, applicable to multiple applications including scene graph understanding, common sense reasoning, and knowledge graph reasoning. Toward this goal, we first develop a Graph Question Answering (GraphQA) benchmark with data collected from different tasks. Then, we propose our G-Retriever method, introducing the first retrieval-augmented generation (RAG) approach for general textual graphs, which can be fine-tuned to enhance graph understanding via soft prompting. To resist hallucination and to allow for textual graphs that greatly exceed the LLM's context window size, G-Retriever performs RAG over a graph by formulating this task as a Prize-Collecting Steiner Tree optimization problem. Empirical evaluations show that our method outperforms baselines on textual graph tasks from multiple domains, scales well with larger graph sizes, and mitigates hallucination.~Our codes and datasets are available at: \url{https://github.com/XiaoxinHe/G-Retriever}