Sergei Ivanov

Sergei Ivanov, Liudmila Prokhorenkova

Graph neural networks (GNNs) are powerful models that have been successful in various graph representation learning tasks. Whereas gradient boosted decision trees (GBDT) often outperform other machine learning methods when faced with heterogeneous tabular data. But what approach should be used for graphs with tabular node features? Previous GNN models have mostly focused on networks with homogeneous sparse features and, as we show, are suboptimal in the heterogeneous setting. In this work, we propose a novel architecture that trains GBDT and GNN jointly to get the best of both worlds: the GBDT model deals with heterogeneous features, while GNN accounts for the graph structure. Our model benefits from end-to-end optimization by allowing new trees to fit the gradient updates of GNN. With an extensive experimental comparison to the leading GBDT and GNN models, we demonstrate a significant increase in performance on a variety of graphs with tabular features. The code is available: https://github.com/nd7141/bgnn.

Sergei Ivanov, Sergei Sviridov, Evgeny Burnaev

In recent years there has been a rapid increase in classification methods on graph structured data. Both in graph kernels and graph neural networks, one of the implicit assumptions of successful state-of-the-art models was that incorporating graph isomorphism features into the architecture leads to better empirical performance. However, as we discover in this work, commonly used data sets for graph classification have repeating instances which cause the problem of isomorphism bias, i.e. artificially increasing the accuracy of the models by memorizing target information from the training set. This prevents fair competition of the algorithms and raises a question of the validity of the obtained results. We analyze 54 data sets, previously extensively used for graph-related tasks, on the existence of isomorphism bias, give a set of recommendations to machine learning practitioners to properly set up their models, and open source new data sets for the future experiments.

Nina Mazyavkina, Sergey Sviridov, Sergei Ivanov et al.

Many traditional algorithms for solving combinatorial optimization problems involve using hand-crafted heuristics that sequentially construct a solution. Such heuristics are designed by domain experts and may often be suboptimal due to the hard nature of the problems. Reinforcement learning (RL) proposes a good alternative to automate the search of these heuristics by training an agent in a supervised or self-supervised manner. In this survey, we explore the recent advancements of applying RL frameworks to hard combinatorial problems. Our survey provides the necessary background for operations research and machine learning communities and showcases the works that are moving the field forward. We juxtapose recently proposed RL methods, laying out the timeline of the improvements for each problem, as well as we make a comparison with traditional algorithms, indicating that RL models can become a promising direction for solving combinatorial problems.