GNNEvaluator: Evaluating GNN Performance On Unseen Graphs Without Labels

Evaluating the performance of graph neural networks (GNNs) is an essential task for practical GNN model deployment and serving, as deployed GNNs face significant performance uncertainty when inferring on unseen and unlabeled test graphs, due to mismatched training-test graph distributions. In this paper, we study a new problem, GNN model evaluation, that aims to assess the performance of a specific GNN model trained on labeled and observed graphs, by precisely estimating its performance (e.g., node classification accuracy) on unseen graphs without labels. Concretely, we propose a two-stage GNN model evaluation framework, including (1) DiscGraph set construction and (2) GNNEvaluator training and inference. The DiscGraph set captures wide-range and diverse graph data distribution discrepancies through a discrepancy measurement function, which exploits the outputs of GNNs related to latent node embeddings and node class predictions. Under the effective training supervision from the DiscGraph set, GNNEvaluator learns to precisely estimate node classification accuracy of the to-be-evaluated GNN model and makes an accurate inference for evaluating GNN model performance. Extensive experiments on real-world unseen and unlabeled test graphs demonstrate the effectiveness of our proposed method for GNN model evaluation.

Towards Self-Interpretable Graph-Level Anomaly Detection

Graph-level anomaly detection (GLAD) aims to identify graphs that exhibit notable dissimilarity compared to the majority in a collection. However, current works primarily focus on evaluating graph-level abnormality while failing to provide meaningful explanations for the predictions, which largely limits their reliability and application scope. In this paper, we investigate a new challenging problem, explainable GLAD, where the learning objective is to predict the abnormality of each graph sample with corresponding explanations, i.e., the vital subgraph that leads to the predictions. To address this challenging problem, we propose a Self-Interpretable Graph aNomaly dETection model (SIGNET for short) that detects anomalous graphs as well as generates informative explanations simultaneously. Specifically, we first introduce the multi-view subgraph information bottleneck (MSIB) framework, serving as the design basis of our self-interpretable GLAD approach. This way SIGNET is able to not only measure the abnormality of each graph based on cross-view mutual information but also provide informative graph rationales by extracting bottleneck subgraphs from the input graph and its dual hypergraph in a self-supervised way. Extensive experiments on 16 datasets demonstrate the anomaly detection capability and self-interpretability of SIGNET.

Large Models for Time Series and Spatio-Temporal Data: A Survey and Outlook

Temporal data, notably time series and spatio-temporal data, are prevalent in real-world applications. They capture dynamic system measurements and are produced in vast quantities by both physical and virtual sensors. Analyzing these data types is vital to harnessing the rich information they encompass and thus benefits a wide range of downstream tasks. Recent advances in large language and other foundational models have spurred increased use of these models in time series and spatio-temporal data mining. Such methodologies not only enable enhanced pattern recognition and reasoning across diverse domains but also lay the groundwork for artificial general intelligence capable of comprehending and processing common temporal data. In this survey, we offer a comprehensive and up-to-date review of large models tailored (or adapted) for time series and spatio-temporal data, spanning four key facets: data types, model categories, model scopes, and application areas/tasks. Our objective is to equip practitioners with the knowledge to develop applications and further research in this underexplored domain. We primarily categorize the existing literature into two major clusters: large models for time series analysis (LM4TS) and spatio-temporal data mining (LM4STD). On this basis, we further classify research based on model scopes (i.e., general vs. domain-specific) and application areas/tasks. We also provide a comprehensive collection of pertinent resources, including datasets, model assets, and useful tools, categorized by mainstream applications. This survey coalesces the latest strides in large model-centric research on time series and spatio-temporal data, underscoring the solid foundations, current advances, practical applications, abundant resources, and future research opportunities.

PREM: A Simple Yet Effective Approach for Node-Level Graph Anomaly Detection

Node-level graph anomaly detection (GAD) plays a critical role in identifying anomalous nodes from graph-structured data in various domains such as medicine, social networks, and e-commerce. However, challenges have arisen due to the diversity of anomalies and the dearth of labeled data. Existing methodologies - reconstruction-based and contrastive learning - while effective, often suffer from efficiency issues, stemming from their complex objectives and elaborate modules. To improve the efficiency of GAD, we introduce a simple method termed PREprocessing and Matching (PREM for short). Our approach streamlines GAD, reducing time and memory consumption while maintaining powerful anomaly detection capabilities. Comprising two modules - a pre-processing module and an ego-neighbor matching module - PREM eliminates the necessity for message-passing propagation during training, and employs a simple contrastive loss, leading to considerable reductions in training time and memory usage. Moreover, through rigorous evaluations of five real-world datasets, our method demonstrated robustness and effectiveness. Notably, when validated on the ACM dataset, PREM achieved a 5% improvement in AUC, a 9-fold increase in training speed, and sharply reduce memory usage compared to the most efficient baseline.

Compatible Transformer for Irregularly Sampled Multivariate Time Series

To analyze multivariate time series, most previous methods assume regular subsampling of time series, where the interval between adjacent measurements and the number of samples remain unchanged. Practically, data collection systems could produce irregularly sampled time series due to sensor failures and interventions. However, existing methods designed for regularly sampled multivariate time series cannot directly handle irregularity owing to misalignment along both temporal and variate dimensions. To fill this gap, we propose Compatible Transformer (CoFormer), a transformer-based encoder to achieve comprehensive temporal-interaction feature learning for each individual sample in irregular multivariate time series. In CoFormer, we view each sample as a unique variate-time point and leverage intra-variate/inter-variate attentions to learn sample-wise temporal/interaction features based on intra-variate/inter-variate neighbors. With CoFormer as the core, we can analyze irregularly sampled multivariate time series for many downstream tasks, including classification and prediction. We conduct extensive experiments on 3 real-world datasets and validate that the proposed CoFormer significantly and consistently outperforms existing methods.

Large Language Models for Scientific Synthesis, Inference and Explanation

Large language models are a form of artificial intelligence systems whose primary knowledge consists of the statistical patterns, semantic relationships, and syntactical structures of language1. Despite their limited forms of "knowledge", these systems are adept at numerous complex tasks including creative writing, storytelling, translation, question-answering, summarization, and computer code generation. However, they have yet to demonstrate advanced applications in natural science. Here we show how large language models can perform scientific synthesis, inference, and explanation. We present a method for using general-purpose large language models to make inferences from scientific datasets of the form usually associated with special-purpose machine learning algorithms. We show that the large language model can augment this "knowledge" by synthesizing from the scientific literature. When a conventional machine learning system is augmented with this synthesized and inferred knowledge it can outperform the current state of the art across a range of benchmark tasks for predicting molecular properties. This approach has the further advantage that the large language model can explain the machine learning system's predictions. We anticipate that our framework will open new avenues for AI to accelerate the pace of scientific discovery.

Integrating Graphs with Large Language Models: Methods and Prospects

Large language models (LLMs) such as GPT-4 have emerged as frontrunners, showcasing unparalleled prowess in diverse applications, including answering queries, code generation, and more. Parallelly, graph-structured data, an intrinsic data type, is pervasive in real-world scenarios. Merging the capabilities of LLMs with graph-structured data has been a topic of keen interest. This paper bifurcates such integrations into two predominant categories. The first leverages LLMs for graph learning, where LLMs can not only augment existing graph algorithms but also stand as prediction models for various graph tasks. Conversely, the second category underscores the pivotal role of graphs in advancing LLMs. Mirroring human cognition, we solve complex tasks by adopting graphs in either reasoning or collaboration. Integrating with such structures can significantly boost the performance of LLMs in various complicated tasks. We also discuss and propose open questions for integrating LLMs with graph-structured data for the future direction of the field.

Time-LLM: Time Series Forecasting by Reprogramming Large Language Models

Time series forecasting holds significant importance in many real-world dynamic systems and has been extensively studied. Unlike natural language process (NLP) and computer vision (CV), where a single large model can tackle multiple tasks, models for time series forecasting are often specialized, necessitating distinct designs for different tasks and applications. While pre-trained foundation models have made impressive strides in NLP and CV, their development in time series domains has been constrained by data sparsity. Recent studies have revealed that large language models (LLMs) possess robust pattern recognition and reasoning abilities over complex sequences of tokens. However, the challenge remains in effectively aligning the modalities of time series data and natural language to leverage these capabilities. In this work, we present Time-LLM, a reprogramming framework to repurpose LLMs for general time series forecasting with the backbone language models kept intact. We begin by reprogramming the input time series with text prototypes before feeding it into the frozen LLM to align the two modalities. To augment the LLM's ability to reason with time series data, we propose Prompt-as-Prefix (PaP), which enriches the input context and directs the transformation of reprogrammed input patches. The transformed time series patches from the LLM are finally projected to obtain the forecasts. Our comprehensive evaluations demonstrate that Time-LLM is a powerful time series learner that outperforms state-of-the-art, specialized forecasting models. Moreover, Time-LLM excels in both few-shot and zero-shot learning scenarios.