A Graph Dynamics Prior for Relational Inference

AAAI 2024(2024)

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摘要
Relational inference aims to identify interactions between parts of a dynamical system from the observed dynamics. Current state-of-the-art methods fit the dynamics with a graph neural network (GNN) on a learnable graph. They use one-step message-passing GNNs---intuitively the right choice since non-locality of multi-step or spectral GNNs may confuse direct and indirect interactions. But the effective interaction graph depends on the sampling rate and it is rarely localized to direct neighbors, leading to poor local optima for the one-step model. In this work, we propose a graph dynamics prior (GDP) for relational inference. GDP constructively uses error amplification in non-local polynomial filters to steer the solution to the ground-truth graph. To deal with non-uniqueness, GDP simultaneously fits a ``shallow'' one-step model and a polynomial multi-step model with shared graph topology. Experiments show that GDP reconstructs graphs far more accurately than earlier methods, with remarkable robustness to under-sampling. Since appropriate sampling rates for unknown dynamical systems are not known a priori, this robustness makes GDP suitable for real applications in scientific machine learning. Reproducible code is available at https://github.com/DaDaCheng/GDP.
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关键词
ML: Graph-based Machine Learning,APP: Natural Sciences
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