Gleb Bazhenov

Mathilde Papillon, Mustafa Hajij, Helen Jenne et al.

This paper presents the computational challenge on topological deep learning that was hosted within the ICML 2023 Workshop on Topology and Geometry in Machine Learning. The competition asked participants to provide open-source implementations of topological neural networks from the literature by contributing to the python packages TopoNetX (data processing) and TopoModelX (deep learning). The challenge attracted twenty-eight qualifying submissions in its two-month duration. This paper describes the design of the challenge and summarizes its main findings.

Gleb Bazhenov, Sergei Ivanov, Maxim Panov et al.

The problem of out-of-distribution detection for graph classification is far from being solved. The existing models tend to be overconfident about OOD examples or completely ignore the detection task. In this work, we consider this problem from the uncertainty estimation perspective and perform the comparison of several recently proposed methods. In our experiment, we find that there is no universal approach for OOD detection, and it is important to consider both graph representations and predictive categorical distribution.

Gleb Bazhenov, Denis Kuznedelev, Andrey Malinin et al.

In reliable decision-making systems based on machine learning, models have to be robust to distributional shifts or provide the uncertainty of their predictions. In node-level problems of graph learning, distributional shifts can be especially complex since the samples are interdependent. To evaluate the performance of graph models, it is important to test them on diverse and meaningful distributional shifts. However, most graph benchmarks considering distributional shifts for node-level problems focus mainly on node features, while structural properties are also essential for graph problems. In this work, we propose a general approach for inducing diverse distributional shifts based on graph structure. We use this approach to create data splits according to several structural node properties: popularity, locality, and density. In our experiments, we thoroughly evaluate the proposed distributional shifts and show that they can be quite challenging for existing graph models. We also reveal that simple models often outperform more sophisticated methods on the considered structural shifts. Finally, our experiments provide evidence that there is a trade-off between the quality of learned representations for the base classification task under structural distributional shift and the ability to separate the nodes from different distributions using these representations.

Gleb Bazhenov, Oleg Platonov, Liudmila Prokhorenkova

Although data that can be naturally represented as graphs is widespread in real-world applications across diverse industries, popular graph ML benchmarks for node property prediction only cover a surprisingly narrow set of data domains, and graph neural networks (GNNs) are often evaluated on just a few academic citation networks. This issue is particularly pressing in light of the recent growing interest in designing graph foundation models. These models are supposed to be able to transfer to diverse graph datasets from different domains, and yet the proposed graph foundation models are often evaluated on a very limited set of datasets from narrow applications. To alleviate this issue, we introduce GraphLand: a benchmark of 14 diverse graph datasets for node property prediction from a range of different industrial applications. GraphLand allows evaluating graph ML models on a wide range of graphs with diverse sizes, structural characteristics, and feature sets, all in a unified setting. Further, GraphLand allows investigating such previously underexplored research questions as how realistic temporal distributional shifts under transductive and inductive settings influence graph ML model performance. To mimic realistic industrial settings, we use GraphLand to compare GNNs with gradient-boosted decision trees (GBDT) models that are popular in industrial applications and show that GBDTs provided with additional graph-based input features can sometimes be very strong baselines. Further, we evaluate currently available general-purpose graph foundation models and find that they fail to produce competitive results on our proposed datasets.

Dmitry Eremeev, Gleb Bazhenov, Oleg Platonov et al.

While foundation models have revolutionized such fields as natural language processing and computer vision, their potential in graph machine learning remains largely unexplored. One of the key challenges in designing graph foundation models (GFMs) is handling diverse node features that can vary across different graph datasets. While many works on GFMs have focused exclusively on text-attributed graphs, the problem of handling arbitrary features of other types in GFMs has not been fully addressed. However, this problem is not unique to the graph domain, as it also arises in the field of machine learning for tabular data. In this work, motivated by the recent success of tabular foundation models (TFMs) like TabPFNv2 or LimiX, we propose G2T-FM, a simple framework for turning tabular foundation models into graph foundation models. Specifically, G2T-FM augments the original node features with neighborhood feature aggregation, adds structural embeddings, and then applies a TFM to the constructed node representations. Even in a fully in-context regime, our model achieves strong results, significantly outperforming publicly available GFMs and performing competitively with, and often better than, well-tuned GNNs trained from scratch. Moreover, after finetuning, G2T-FM surpasses well-tuned GNN baselines. In particular, when combined with LimiX, G2T-FM often outperforms the best GNN by a significant margin. In summary, our paper reveals the potential of a previously overlooked direction of utilizing tabular foundation models for graph machine learning tasks.

Dmitry Eremeev, Oleg Platonov, Gleb Bazhenov et al.

Foundation models pretrained on large-scale datasets have transformed such fields as natural language processing and computer vision, but their application to graph data remains limited. Recently emerged graph foundation models, such as G2T-FM, utilize tabular foundation models for graph tasks and were shown to significantly outperform prior attempts to create GFMs. However, these models primarily rely on hand-crafted graph features, limiting their ability to learn complex graph-specific patterns. In this work, we propose GraphPFN: a prior-data fitted network for node-level prediction. First, we design a prior distribution of synthetic attributed graphs. For graph structure generation, we use a novel combination of multiple stochastic block models and a preferential attachment process. We then apply graph-aware structured causal models to generate node attributes and targets. This procedure allows us to efficiently generate a wide range of realistic graph datasets. Then, we augment the tabular foundation model LimiX with attention-based graph neighborhood aggregation layers and train it on synthetic graphs sampled from our prior, allowing the model to capture graph structural dependencies not present in tabular data. On diverse real-world graph datasets with up to 50,000 nodes, GraphPFN shows strong in-context learning performance and achieves state-of-the-art results after finetuning, outperforming both G2T-FM and task-specific GNNs trained from scratch on most datasets. More broadly, our work demonstrates that pretraining on synthetic graphs from a well-designed prior distribution is an effective strategy for building graph foundation models.

Fedor Velikonivtsev, Oleg Platonov, Gleb Bazhenov et al.

Traffic forecasting on road networks is a complex task of significant practical importance that has recently attracted considerable attention from the machine learning community, with spatiotemporal graph neural networks (GNNs) becoming the most popular approach. The proper evaluation of traffic forecasting methods requires realistic datasets, but current publicly available benchmarks have significant drawbacks, including the absence of information about road connectivity for road graph construction, limited information about road properties, and a relatively small number of road segments that falls short of real-world applications. Further, current datasets mostly contain information about intercity highways with sparsely located sensors, while city road networks arguably present a more challenging forecasting task due to much denser roads and more complex urban traffic patterns. In this work, we provide a more complete, realistic, and challenging benchmark for traffic forecasting by releasing datasets representing the road networks of two major cities, with the largest containing almost 100,000 road segments (more than a 10-fold increase relative to existing datasets). Our datasets contain rich road features and provide fine-grained data about both traffic volume and traffic speed, allowing for building more holistic traffic forecasting systems. We show that most current implementations of neural spatiotemporal models for traffic forecasting have problems scaling to datasets of our size. To overcome this issue, we propose an alternative approach to neural traffic forecasting that uses a GNN without a dedicated module for temporal sequence processing, thus achieving much better scalability, while also demonstrating stronger forecasting performance. We hope our datasets and modeling insights will serve as a valuable resource for research in traffic forecasting.