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.
Knowledge distillation (KD) has shown great potential for transferring knowledge from a complex teacher model to a simple student model in which the heavy learning task can be accomplished efficiently and without losing too much prediction accuracy. Recently, many attempts have been made by applying the KD mechanism to the graph representation learning models such as graph neural networks (GNNs) to accelerate the model's inference speed via student models. However, many existing KD-based GNNs utilize MLP as a universal approximator in the student model to imitate the teacher model's process without considering the graph knowledge from the teacher model. In this work, we provide a KD-based framework on multi-scaled GNNs, known as graph framelet, and prove that by adequately utilizing the graph knowledge in a multi-scaled manner provided by graph framelet decomposition, the student model is capable of adapting both homophilic and heterophilic graphs and has the potential of alleviating the over-squashing issue with a simple yet effectively graph surgery. Furthermore, we show how the graph knowledge supplied by the teacher is learned and digested by the student model via both algebra and geometry. Comprehensive experiments show that our proposed model can generate learning accuracy identical to or even surpass the teacher model while maintaining the high speed of inference.
Graph collaborative filtering (GCF) has gained considerable attention in recommendation systems by leveraging graph learning techniques to enhance collaborative filtering (CF). One classical approach in GCF is to learn user and item embeddings with Graph Convolutional Network (GCN) and utilize these embeddings for CF models. However, existing GCN-based methods are insufficient in generating satisfactory embeddings for CF models. This is because they fail to model complex node dependencies and variable relation dependencies from a given graph, making the learned embeddings fragile to uncover the root causes of user interests. In this work, we propose to integrate causal modeling with the learning process of GCN-based GCF models, leveraging causality-aware graph embeddings to capture complex causal relations in recommendations. We complete the task by 1) Causal Graph conceptualization, 2) Neural Causal Model parameterization and 3) Variational inference for Neural Causal Model. Our Neural Causal Model, called Neural Causal Graph Collaborative Filtering (NCGCF), enables causal modeling for GCN-based GCF to facilitate accurate recommendations. Extensive experiments show that NCGCF provides precise recommendations that align with user preferences. We release our code and processed datasets at https://github.com/Chrystalii/CNGCF.
Graph-based methods have been extensively applied to whole-slide histopathology image (WSI) analysis due to the advantage of modeling the spatial relationships among different entities. However, most of the existing methods focus on modeling WSIs with homogeneous graphs (e.g., with homogeneous node type). Despite their successes, these works are incapable of mining the complex structural relations between biological entities (e.g., the diverse interaction among different cell types) in the WSI. We propose a novel heterogeneous graph-based framework to leverage the inter-relationships among different types of nuclei for WSI analysis. Specifically, we formulate the WSI as a heterogeneous graph with "nucleus-type" attribute to each node and a semantic similarity attribute to each edge. We then present a new heterogeneous-graph edge attribute transformer (HEAT) to take advantage of the edge and node heterogeneity during massage aggregating. Further, we design a new pseudo-label-based semantic-consistent pooling mechanism to obtain graph-level features, which can mitigate the over-parameterization issue of conventional cluster-based pooling. Additionally, observing the limitations of existing association-based localization methods, we propose a causal-driven approach attributing the contribution of each node to improve the interpretability of our framework. Extensive experiments on three public TCGA benchmark datasets demonstrate that our framework outperforms the state-of-the-art methods with considerable margins on various tasks. Our codes are available at https://github.com/HKU-MedAI/WSI-HGNN.
In graph representation learning, it is important that the complex geometric structure of the input graph, e.g. hidden relations among nodes, is well captured in embedding space. However, standard Euclidean embedding spaces have a limited capacity in representing graphs of varying structures. A promising candidate for the faithful embedding of data with varying structure is product manifolds of component spaces of different geometries (spherical, hyperbolic, or euclidean). In this paper, we take a closer look at the structure of product manifold embedding spaces and argue that each component space in a product contributes differently to expressing structures in the input graph, hence should be weighted accordingly. This is different from previous works which consider the roles of different components equally. We then propose WEIGHTED-PM, a data-driven method for learning embedding of heterogeneous graphs in weighted product manifolds. Our method utilizes the topological information of the input graph to automatically determine the weight of each component in product spaces. Extensive experiments on synthetic and real-world graph datasets demonstrate that WEIGHTED-PM is capable of learning better graph representations with lower geometric distortion from input data, and performs better on multiple downstream tasks, such as word similarity learning, top-$k$ recommendation, and knowledge graph embedding.
The recent contrastive learning methods, due to their effectiveness in representation learning, have been widely applied to modeling graph data. Random perturbation is widely used to build contrastive views for graph data, which however, could accidentally break graph structures and lead to suboptimal performance. In addition, graph data is usually highly abstract, so it is hard to extract intuitive meanings and design more informed augmentation schemes. Effective representations should preserve key characteristics in data and abandon superfluous information. In this paper, we propose ENGAGE (ExplaNation Guided data AuGmEntation), where explanation guides the contrastive augmentation process to preserve the key parts in graphs and explore removing superfluous information. Specifically, we design an efficient unsupervised explanation method called smoothed activation map as the indicator of node importance in representation learning. Then, we design two data augmentation schemes on graphs for perturbing structural and feature information, respectively. We also provide justification for the proposed method in the framework of information theories. Experiments of both graph-level and node-level tasks, on various model architectures and on different real-world graphs, are conducted to demonstrate the effectiveness and flexibility of ENGAGE. The code of ENGAGE can be found: https://github.com/sycny/ENGAGE.
Recent research on predicting the binding affinity between drug molecules and proteins use representations learned, through unsupervised learning techniques, from large databases of molecule SMILES and protein sequences. While these representations have significantly enhanced the predictions, they are usually based on a limited set of modalities, and they do not exploit available knowledge about existing relations among molecules and proteins. In this study, we demonstrate that by incorporating knowledge graphs from diverse sources and modalities into the sequences or SMILES representation, we can further enrich the representation and achieve state-of-the-art results for drug-target binding affinity prediction in the established Therapeutic Data Commons (TDC) benchmarks. We release a set of multimodal knowledge graphs, integrating data from seven public data sources, and containing over 30 million triples. Our intention is to foster additional research to explore how multimodal knowledge enhanced protein/molecule embeddings can improve prediction tasks, including prediction of binding affinity. We also release some pretrained models learned from our multimodal knowledge graphs, along with source code for running standard benchmark tasks for prediction of biding affinity.
Network embedding, a graph representation learning method illustrating network topology by mapping nodes into lower-dimension vectors, is challenging to accommodate the ever-changing dynamic graphs in practice. Existing research is mainly based on node-by-node embedding modifications, which falls into the dilemma of efficient calculation and accuracy. Observing that the embedding dimensions are usually much smaller than the number of nodes, we break this dilemma with a novel dynamic network embedding paradigm that rotates and scales the axes of embedding space instead of a node-by-node update. Specifically, we propose the Dynamic Adjacency Matrix Factorization (DAMF) algorithm, which achieves an efficient and accurate dynamic network embedding by rotating and scaling the coordinate system where the network embedding resides with no more than the number of edge modifications changes of node embeddings. Moreover, a dynamic Personalized PageRank is applied to the obtained network embeddings to enhance node embeddings and capture higher-order neighbor information dynamically. Experiments of node classification, link prediction, and graph reconstruction on different-sized dynamic graphs suggest that DAMF advances dynamic network embedding. Further, we unprecedentedly expand dynamic network embedding experiments to billion-edge graphs, where DAMF updates billion-level parameters in less than 10ms.
Sampled point and voxel methods are usually employed to downsample the dense events into sparse ones. After that, one popular way is to leverage a graph model which treats the sparse points/voxels as nodes and adopts graph neural networks (GNNs) to learn the representation of event data. Although good performance can be obtained, however, their results are still limited mainly due to two issues. (1) Existing event GNNs generally adopt the additional max (or mean) pooling layer to summarize all node embeddings into a single graph-level representation for the whole event data representation. However, this approach fails to capture the importance of graph nodes and also fails to be fully aware of the node representations. (2) Existing methods generally employ either a sparse point or voxel graph representation model which thus lacks consideration of the complementary between these two types of representation models. To address these issues, we propose a novel dual point-voxel absorbing graph representation learning for event stream data representation. To be specific, given the input event stream, we first transform it into the sparse event cloud and voxel grids and build dual absorbing graph models for them respectively. Then, we design a novel absorbing graph convolutional network (AGCN) for our dual absorbing graph representation and learning. The key aspect of the proposed AGCN is its ability to effectively capture the importance of nodes and thus be fully aware of node representations in summarizing all node representations through the introduced absorbing nodes. Extensive experiments on multiple event-based classification benchmark datasets fully validated the effectiveness of our framework.
Representation learning on text-attributed graphs (TAGs) has become a critical research problem in recent years. A typical example of a TAG is a paper citation graph, where the text of each paper serves as node attributes. Initial graph neural network (GNN) pipelines handled these text attributes by transforming them into shallow or hand-crafted features, such as skip-gram or bag-of-words features. Recent efforts have focused on enhancing these pipelines with language models (LMs), which typically demand intricate designs and substantial computational resources. With the advent of powerful large language models (LLMs) such as GPT or Llama2, which demonstrate an ability to reason and to utilize general knowledge, there is a growing need for techniques which combine the textual modelling abilities of LLMs with the structural learning capabilities of GNNs. Hence, in this work, we focus on leveraging LLMs to capture textual information as features, which can be used to boost GNN performance on downstream tasks. A key innovation is our use of explanations as features: we prompt an LLM to perform zero-shot classification, request textual explanations for its decision-making process, and design an LLM-to-LM interpreter to translate these explanations into informative features for downstream GNNs. Our experiments demonstrate that our method achieves state-of-the-art results on well-established TAG datasets, including Cora, PubMed, ogbn-arxiv, as well as our newly introduced dataset, tape-arxiv23. Furthermore, our method significantly speeds up training, achieving a 2.88 times improvement over the closest baseline on ogbn-arxiv. Lastly, we believe the versatility of the proposed method extends beyond TAGs and holds the potential to enhance other tasks involving graph-text data. Our codes and datasets are available at: https://github.com/XiaoxinHe/TAPE.
The nodes in the commonsense knowledge graph (CSKG) are normally represented by free-form short text (e.g., word or phrase). Different nodes may represent the same concept. This leads to the problems of edge sparsity and node redundancy, which challenges CSKG representation and completion. On the one hand, edge sparsity limits the performance of graph representation learning; On the other hand, node redundancy makes different nodes corresponding to the same concept have inconsistent relations with other nodes. To address the two problems, we propose a new CSKG completion framework based on Contrastive Pretraining and Node Clustering (CPNC). Contrastive Pretraining constructs positive and negative head-tail node pairs on CSKG and utilizes contrastive learning to obtain better semantic node representation. Node Clustering aggregates nodes with the same concept into a latent concept, assisting the task of CSKG completion. We evaluate our CPNC approach on two CSKG completion benchmarks (CN-100K and ATOMIC), where CPNC outperforms the state-of-the-art methods. Extensive experiments demonstrate that both Contrastive Pretraining and Node Clustering can significantly improve the performance of CSKG completion. The source code of CPNC is publicly available on \url{https://github.com/NUSTM/CPNC}.
Graph Neural Networks (GNNs) are widely used for graph representation learning in many application domains. The expressiveness of vanilla GNNs is upper-bounded by 1-dimensional Weisfeiler-Leman (1-WL) test as they operate on rooted subtrees through iterative message passing. In this paper, we empower GNNs by injecting neighbor-connectivity information extracted from a new type of substructure. We first investigate different kinds of connectivities existing in a local neighborhood and identify a substructure called union subgraph, which is able to capture the complete picture of the 1-hop neighborhood of an edge. We then design a shortest-path-based substructure descriptor that possesses three nice properties and can effectively encode the high-order connectivities in union subgraphs. By infusing the encoded neighbor connectivities, we propose a novel model, namely Union Subgraph Neural Network (UnionSNN), which is proven to be strictly more powerful than 1-WL in distinguishing non-isomorphic graphs. Additionally, the local encoding from union subgraphs can also be injected into arbitrary message-passing neural networks (MPNNs) and Transformer-based models as a plugin. Extensive experiments on 18 benchmarks of both graph-level and node-level tasks demonstrate that UnionSNN outperforms state-of-the-art baseline models, with competitive computational efficiency. The injection of our local encoding to existing models is able to boost the performance by up to 11.09%. Our code is available at https://github.com/AngusMonroe/UnionSNN.
This paper presents a novel transformer architecture for graph representation learning. The core insight of our method is to fully consider the information propagation among nodes and edges in a graph when building the attention module in the transformer blocks. Specifically, we propose a new attention mechanism called Graph Propagation Attention (GPA). It explicitly passes the information among nodes and edges in three ways, i.e. node-to-node, node-to-edge, and edge-to-node, which is essential for learning graph-structured data. On this basis, we design an effective transformer architecture named Graph Propagation Transformer (GPTrans) to further help learn graph data. We verify the performance of GPTrans in a wide range of graph learning experiments on several benchmark datasets. These results show that our method outperforms many state-of-the-art transformer-based graph models with better performance. The code will be released at https://github.com/czczup/GPTrans.
We introduce Graph-Induced Sum-Product Networks (GSPNs), a new probabilistic framework for graph representation learning that can tractably answer probabilistic queries. Inspired by the computational trees induced by vertices in the context of message-passing neural networks, we build hierarchies of sum-product networks (SPNs) where the parameters of a parent SPN are learnable transformations of the a-posterior mixing probabilities of its children's sum units. Due to weight sharing and the tree-shaped computation graphs of GSPNs, we obtain the efficiency and efficacy of deep graph networks with the additional advantages of a probabilistic model. We show the model's competitiveness on scarce supervision scenarios, under missing data, and for graph classification in comparison to popular neural models. We complement the experiments with qualitative analyses on hyper-parameters and the model's ability to answer probabilistic queries.
Proposing an effective and flexible matrix to represent a graph is a fundamental challenge that has been explored from multiple perspectives, e.g., filtering in Graph Fourier Transforms. In this work, we develop a novel and general framework which unifies many existing GNN models from the view of parameterized decomposition and filtering, and show how it helps to enhance the flexibility of GNNs while alleviating the smoothness and amplification issues of existing models. Essentially, we show that the extensively studied spectral graph convolutions with learnable polynomial filters are constrained variants of this formulation, and releasing these constraints enables our model to express the desired decomposition and filtering simultaneously. Based on this generalized framework, we develop models that are simple in implementation but achieve significant improvements and computational efficiency on a variety of graph learning tasks. Code is available at https://github.com/qslim/PDF.
Hybrid question answering (HybridQA) over the financial report contains both textual and tabular data, and requires the model to select the appropriate evidence for the numerical reasoning task. Existing methods based on encoder-decoder framework employ a expression tree-based decoder to solve numerical reasoning problems. However, encoders rely more on Machine Reading Comprehension (MRC) methods, which take table serialization and text splicing as input, damaging the granularity relationship between table and text as well as the spatial structure information of table itself. In order to solve these problems, the paper proposes a Multi-View Graph (MVG) Encoder to take the relations among the granularity into account and capture the relations from multiple view. By utilizing MVGE as a module, we constuct Tabular View, Relation View and Numerical View which aim to retain the original characteristics of the hybrid data. We validate our model on the publicly available table-text hybrid QA benchmark (TAT-QA) and outperform the state-of-the-art model.
Influence maximization (IM) is formulated as selecting a set of initial users from a social network to maximize the expected number of influenced users. Researchers have made great progress in designing various traditional methods, and their theoretical design and performance gain are close to a limit. In the past few years, learning-based IM methods have emerged to achieve stronger generalization ability to unknown graphs than traditional ones. However, the development of learning-based IM methods is still limited by fundamental obstacles, including 1) the difficulty of effectively solving the objective function; 2) the difficulty of characterizing the diversified underlying diffusion patterns; and 3) the difficulty of adapting the solution under various node-centrality-constrained IM variants. To cope with the above challenges, we design a novel framework DeepIM to generatively characterize the latent representation of seed sets, and we propose to learn the diversified information diffusion pattern in a data-driven and end-to-end manner. Finally, we design a novel objective function to infer optimal seed sets under flexible node-centrality-based budget constraints. Extensive analyses are conducted over both synthetic and real-world datasets to demonstrate the overall performance of DeepIM. The code and data are available at: https://github.com/triplej0079/DeepIM.
We present the analysis of the topological graph descriptor Local Degree Profile (LDP), which forms a widely used structural baseline for graph classification. Our study focuses on model evaluation in the context of the recently developed fair evaluation framework, which defines rigorous routines for model selection and evaluation for graph classification, ensuring reproducibility and comparability of the results. Based on the obtained insights, we propose a new baseline algorithm called Local Topological Profile (LTP), which extends LDP by using additional centrality measures and local vertex descriptors. The new approach provides the results outperforming or very close to the latest GNNs for all datasets used. Specifically, state-of-the-art results were obtained for 4 out of 9 benchmark datasets. We also consider computational aspects of LDP-based feature extraction and model construction to propose practical improvements affecting execution speed and scalability. This allows for handling modern, large datasets and extends the portfolio of benchmarks used in graph representation learning. As the outcome of our work, we obtained LTP as a simple to understand, fast and scalable, still robust baseline, capable of outcompeting modern graph classification models such as Graph Isomorphism Network (GIN). We provide open-source implementation at \href{https://github.com/j-adamczyk/LTP}{GitHub}.
Since the dynamic characteristics of knowledge graphs, many inductive knowledge graph representation learning (KGRL) works have been proposed in recent years, focusing on enabling prediction over new entities. NeuralKG-ind is the first library of inductive KGRL as an important update of NeuralKG library. It includes standardized processes, rich existing methods, decoupled modules, and comprehensive evaluation metrics. With NeuralKG-ind, it is easy for researchers and engineers to reproduce, redevelop, and compare inductive KGRL methods. The library, experimental methodologies, and model re-implementing results of NeuralKG-ind are all publicly released at https://github.com/zjukg/NeuralKG/tree/ind .
Graph representation learning models aim to represent the graph structure and its features into low-dimensional vectors in a latent space, which can benefit various downstream tasks, such as node classification and link prediction. Due to its powerful graph data modelling capabilities, various graph embedding models and libraries have been proposed to learn embeddings and help researchers ease conducting experiments. In this paper, we introduce a novel graph representation framework covering various graph embedding models, ranging from shallow to state-of-the-art models, namely Connector. First, we consider graph generation by constructing various types of graphs with different structural relations, including homogeneous, signed, heterogeneous, and knowledge graphs. Second, we introduce various graph representation learning models, ranging from shallow to deep graph embedding models. Finally, we plan to build an efficient open-source framework that can provide deep graph embedding models to represent structural relations in graphs. The framework is available at https://github.com/NSLab-CUK/Connector.