Towards Temporal Edge Regression: A Case Study on Agriculture Trade Between Nations

Recently, Graph Neural Networks (GNNs) have shown promising performance in tasks on dynamic graphs such as node classification, link prediction and graph regression. However, few work has studied the temporal edge regression task which has important real-world applications. In this paper, we explore the application of GNNs to edge regression tasks in both static and dynamic settings, focusing on predicting food and agriculture trade values between nations. We introduce three simple yet strong baselines and comprehensively evaluate one static and three dynamic GNN models using the UN Trade dataset. Our experimental results reveal that the baselines exhibit remarkably strong performance across various settings, highlighting the inadequacy of existing GNNs. We also find that TGN outperforms other GNN models, suggesting TGN is a more appropriate choice for edge regression tasks. Moreover, we note that the proportion of negative edges in the training samples significantly affects the test performance. The companion source code can be found at: https://github.com/scylj1/GNN_Edge_Regression.

Temporal Graph Benchmark for Machine Learning on Temporal Graphs

We present the Temporal Graph Benchmark (TGB), a collection of challenging and diverse benchmark datasets for realistic, reproducible, and robust evaluation of machine learning models on temporal graphs. TGB datasets are of large scale, spanning years in duration, incorporate both node and edge-level prediction tasks and cover a diverse set of domains including social, trade, transaction, and transportation networks. For both tasks, we design evaluation protocols based on realistic use-cases. We extensively benchmark each dataset and find that the performance of common models can vary drastically across datasets. In addition, on dynamic node property prediction tasks, we show that simple methods often achieve superior performance compared to existing temporal graph models. We believe that these findings open up opportunities for future research on temporal graphs. Finally, TGB provides an automated machine learning pipeline for reproducible and accessible temporal graph research, including data loading, experiment setup and performance evaluation. TGB will be maintained and updated on a regular basis and welcomes community feedback. TGB datasets, data loaders, example codes, evaluation setup, and leaderboards are publicly available at https://tgb.complexdatalab.com/ .

Fast and Attributed Change Detection on Dynamic Graphs with Density of States

How can we detect traffic disturbances from international flight transportation logs or changes to collaboration dynamics in academic networks? These problems can be formulated as detecting anomalous change points in a dynamic graph. Current solutions do not scale well to large real-world graphs, lack robustness to large amounts of node additions/deletions, and overlook changes in node attributes. To address these limitations, we propose a novel spectral method: Scalable Change Point Detection (SCPD). SCPD generates an embedding for each graph snapshot by efficiently approximating the distribution of the Laplacian spectrum at each step. SCPD can also capture shifts in node attributes by tracking correlations between attributes and eigenvectors. Through extensive experiments using synthetic and real-world data, we show that SCPD (a) achieves state-of-the art performance, (b) is significantly faster than the state-of-the-art methods and can easily process millions of edges in a few CPU minutes, (c) can effectively tackle a large quantity of node attributes, additions or deletions and (d) discovers interesting events in large real-world graphs. The code is publicly available at https://github.com/shenyangHuang/SCPD.git

GPS++: Reviving the Art of Message Passing for Molecular Property Prediction

We present GPS++, a hybrid Message Passing Neural Network / Graph Transformer model for molecular property prediction. Our model integrates a well-tuned local message passing component and biased global attention with other key ideas from prior literature to achieve state-of-the-art results on large-scale molecular dataset PCQM4Mv2. Through a thorough ablation study we highlight the impact of individual components and, contrary to expectations set by recent trends, find that nearly all of the model's performance can be maintained without any use of global self-attention. We also show that our approach is significantly more accurate than prior art when 3D positional information is not available.

Laplacian Change Point Detection for Single and Multi-view Dynamic Graphs

Dynamic graphs are rich data structures that are used to model complex relationships between entities over time. In particular, anomaly detection in temporal graphs is crucial for many real world applications such as intrusion identification in network systems, detection of ecosystem disturbances and detection of epidemic outbreaks. In this paper, we focus on change point detection in dynamic graphs and address three main challenges associated with this problem: i). how to compare graph snapshots across time, ii). how to capture temporal dependencies, and iii). how to combine different views of a temporal graph. To solve the above challenges, we first propose Laplacian Anomaly Detection (LAD) which uses the spectrum of graph Laplacian as the low dimensional embedding of the graph structure at each snapshot. LAD explicitly models short term and long term dependencies by applying two sliding windows. Next, we propose MultiLAD, a simple and effective generalization of LAD to multi-view graphs. MultiLAD provides the first change point detection method for multi-view dynamic graphs. It aggregates the singular values of the normalized graph Laplacian from different views through the scalar power mean operation. Through extensive synthetic experiments, we show that i). LAD and MultiLAD are accurate and outperforms state-of-the-art baselines and their multi-view extensions by a large margin, ii). MultiLAD's advantage over contenders significantly increases when additional views are available, and iii). MultiLAD is highly robust to noise from individual views. In five real world dynamic graphs, we demonstrate that LAD and MultiLAD identify significant events as top anomalies such as the implementation of government COVID-19 interventions which impacted the population mobility in multi-view traffic networks.

Towards Better Evaluation for Dynamic Link Prediction

There has been recent success in learning from static graphs, but despite their prevalence, learning from time-evolving graphs remains challenging. We design new, more stringent evaluation procedures for link prediction specific to dynamic graphs, which reflect real-world considerations and can better compare different methods' strengths and weaknesses. In particular, we create two visualization techniques to understand the recurring patterns of edges over time. They show that many edges reoccur at later time steps. Therefore, we propose a pure memorization baseline called EdgeBank. It achieves surprisingly strong performance across multiple settings, partly due to the easy negative edges used in the current evaluation setting. Hence, we introduce two more challenging negative sampling strategies that improve robustness and can better match real-world applications. Lastly, we introduce five new dynamic graph datasets from a diverse set of domains missing from current benchmarks, providing new challenges and opportunities for future research.

Laplacian Change Point Detection for Dynamic Graphs

Dynamic and temporal graphs are rich data structures that are used to model complex relationships between entities over time. In particular, anomaly detection in temporal graphs is crucial for many real world applications such as intrusion identification in network systems, detection of ecosystem disturbances and detection of epidemic outbreaks. In this paper, we focus on change point detection in dynamic graphs and address two main challenges associated with this problem: I) how to compare graph snapshots across time, II) how to capture temporal dependencies. To solve the above challenges, we propose Laplacian Anomaly Detection (LAD) which uses the spectrum of the Laplacian matrix of the graph structure at each snapshot to obtain low dimensional embeddings. LAD explicitly models short term and long term dependencies by applying two sliding windows. In synthetic experiments, LAD outperforms the state-of-the-art method. We also evaluate our method on three real dynamic networks: UCI message network, US senate co-sponsorship network and Canadian bill voting network. In all three datasets, we demonstrate that our method can more effectively identify anomalous time points according to significant real world events.

RandomNet: Towards Fully Automatic Neural Architecture Design for Multimodal Learning

Almost all neural architecture search methods are evaluated in terms of performance (i.e. test accuracy) of the model structures that it finds. Should it be the only metric for a good autoML approach? To examine aspects beyond performance, we propose a set of criteria aimed at evaluating the core of autoML problem: the amount of human intervention required to deploy these methods into real world scenarios. Based on our proposed evaluation checklist, we study the effectiveness of a random search strategy for fully automated multimodal neural architecture search. Compared to traditional methods that rely on manually crafted feature extractors, our method selects each modality from a large search space with minimal human supervision. We show that our proposed random search strategy performs close to the state of the art on the AV-MNIST dataset while meeting the desirable characteristics for a fully automated design process.

Neural Architecture Search for Class-incremental Learning

In class-incremental learning, a model learns continuously from a sequential data stream in which new classes occur. Existing methods often rely on static architectures that are manually crafted. These methods can be prone to capacity saturation because a neural network's ability to generalize to new concepts is limited by its fixed capacity. To understand how to expand a continual learner, we focus on the neural architecture design problem in the context of class-incremental learning: at each time step, the learner must optimize its performance on all classes observed so far by selecting the most competitive neural architecture. To tackle this problem, we propose Continual Neural Architecture Search (CNAS): an autoML approach that takes advantage of the sequential nature of class-incremental learning to efficiently and adaptively identify strong architectures in a continual learning setting. We employ a task network to perform the classification task and a reinforcement learning agent as the meta-controller for architecture search. In addition, we apply network transformations to transfer weights from previous learning step and to reduce the size of the architecture search space, thus saving a large amount of computational resources. We evaluate CNAS on the CIFAR-100 dataset under varied incremental learning scenarios with limited computational power (1 GPU). Experimental results demonstrate that CNAS outperforms architectures that are optimized for the entire dataset. In addition, CNAS is at least an order of magnitude more efficient than naively using existing autoML methods.