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Michael Galkin

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5 papers

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NeurIPS Conference 2023 Conference Paper

A*Net: A Scalable Path-based Reasoning Approach for Knowledge Graphs

Zhaocheng Zhu
Xinyu Yuan
Michael Galkin
Louis-Pascal Xhonneux
Ming Zhang
Maxime Gazeau
Jian Tang

Reasoning on large-scale knowledge graphs has been long dominated by embedding methods. While path-based methods possess the inductive capacity that embeddings lack, their scalability is limited by the exponential number of paths. Here we present A*Net, a scalable path-based method for knowledge graph reasoning. Inspired by the A* algorithm for shortest path problems, our A*Net learns a priority function to select important nodes and edges at each iteration, to reduce time and memory footprint for both training and inference. The ratio of selected nodes and edges can be specified to trade off between performance and efficiency. Experiments on both transductive and inductive knowledge graph reasoning benchmarks show that A*Net achieves competitive performance with existing state-of-the-art path-based methods, while merely visiting 10% nodes and 10% edges at each iteration. On a million-scale dataset ogbl-wikikg2, A*Net not only achieves a new state-of-the-art result, but also converges faster than embedding methods. A*Net is the first path-based method for knowledge graph reasoning at such scale.

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NeurIPS Conference 2023 Conference Paper

Improving Compositional Generalization using Iterated Learning and Simplicial Embeddings

Yi Ren
Samuel Lavoie
Michael Galkin
Danica J. Sutherland
Aaron C. Courville

Compositional generalization, the ability of an agent to generalize to unseen combinations of latent factors, is easy for humans but hard for deep neural networks. A line of research in cognitive science has hypothesized a process, "iterated learning, " to help explain how human language developed this ability; the theory rests on simultaneous pressures towards compressibility (when an ignorant agent learns from an informed one) and expressivity (when it uses the representation for downstream tasks). Inspired by this process, we propose to improve the compositional generalization of deep networks by using iterated learning on models with simplicial embeddings, which can approximately discretize representations. This approach is further motivated by an analysis of compositionality based on Kolmogorov complexity. We show that this combination of changes improves compositional generalization over other approaches, demonstrating these improvements both on vision tasks with well-understood latent factors and on real molecular graph prediction tasks where the latent structure is unknown.

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NeurIPS Conference 2022 Conference Paper

Inductive Logical Query Answering in Knowledge Graphs

Michael Galkin
Zhaocheng Zhu
Hongyu Ren
Jian Tang

Formulating and answering logical queries is a standard communication interface for knowledge graphs (KGs). Alleviating the notorious incompleteness of real-world KGs, neural methods achieved impressive results in link prediction and complex query answering tasks by learning representations of entities, relations, and queries. Still, most existing query answering methods rely on transductive entity embeddings and cannot generalize to KGs containing new entities without retraining entity embeddings. In this work, we study the inductive query answering task where inference is performed on a graph containing new entities with queries over both seen and unseen entities. To this end, we devise two mechanisms leveraging inductive node and relational structure representations powered by graph neural networks (GNNs). Experimentally, we show that inductive models are able to perform logical reasoning at inference time over unseen nodes generalizing to graphs up to 500% larger than training ones. Exploring the efficiency--effectiveness trade-off, we find the inductive relational structure representation method generally achieves higher performance, while the inductive node representation method is able to answer complex queries in the inference-only regime without any training on queries and scale to graphs of millions of nodes. Code is available at https: //github. com/DeepGraphLearning/InductiveQE

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NeurIPS Conference 2022 Conference Paper

Long Range Graph Benchmark

Vijay Prakash Dwivedi
Ladislav Rampášek
Michael Galkin
Ali Parviz
Guy Wolf
Anh Tuan Luu
Dominique Beaini

Graph Neural Networks (GNNs) that are based on the message passing (MP) paradigm generally exchange information between 1-hop neighbors to build node representations at each layer. In principle, such networks are not able to capture long-range interactions (LRI) that may be desired or necessary for learning a given task on graphs. Recently, there has been an increasing interest in development of Transformer-based methods for graphs that can consider full node connectivity beyond the original sparse structure, thus enabling the modeling of LRI. However, MP-GNNs that simply rely on 1-hop message passing often fare better in several existing graph benchmarks when combined with positional feature representations, among other innovations, hence limiting the perceived utility and ranking of Transformer-like architectures. Here, we present the Long Range Graph Benchmark (LRGB) with 5 graph learning datasets: $\texttt{PascalVOC-SP}$, $\texttt{COCO-SP}$, $\texttt{PCQM-Contact}$, $\texttt{Peptides-func}$ and $\texttt{Peptides-struct}$ that arguably require LRI reasoning to achieve strong performance in a given task. We benchmark both baseline GNNs and Graph Transformer networks to verify that the models which capture long-range dependencies perform significantly better on these tasks. Therefore, these datasets are suitable for benchmarking and exploration of MP GNNs and Graph Transformer architectures that are intended to capture LRI.

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NeurIPS Conference 2022 Conference Paper

Recipe for a General, Powerful, Scalable Graph Transformer

Ladislav Rampášek
Michael Galkin
Vijay Prakash Dwivedi
Anh Tuan Luu
Guy Wolf
Dominique Beaini

We propose a recipe on how to build a general, powerful, scalable (GPS) graph Transformer with linear complexity and state-of-the-art results on a diverse set of benchmarks. Graph Transformers (GTs) have gained popularity in the field of graph representation learning with a variety of recent publications but they lack a common foundation about what constitutes a good positional or structural encoding, and what differentiates them. In this paper, we summarize the different types of encodings with a clearer definition and categorize them as being $\textit{local}$, $\textit{global}$ or $\textit{relative}$. The prior GTs are constrained to small graphs with a few hundred nodes, here we propose the first architecture with a complexity linear in the number of nodes and edges $O(N+E)$ by decoupling the local real-edge aggregation from the fully-connected Transformer. We argue that this decoupling does not negatively affect the expressivity, with our architecture being a universal function approximator on graphs. Our GPS recipe consists of choosing 3 main ingredients: (i) positional/structural encoding, (ii) local message-passing mechanism, and (iii) global attention mechanism. We provide a modular framework $\textit{GraphGPS}$ that supports multiple types of encodings and that provides efficiency and scalability both in small and large graphs. We test our architecture on 16 benchmarks and show highly competitive results in all of them, show-casing the empirical benefits gained by the modularity and the combination of different strategies.

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