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research article

Incompleteness of graph neural networks for points clouds in three dimensions

Pozdnyakov, Sergey N.
•
Ceriotti, Michele  
December 1, 2022
Machine Learning-Science And Technology

Graph neural networks (GNN) are very popular methods in machine learning and have been applied very successfully to the prediction of the properties of molecules and materials. First-order GNNs are well known to be incomplete, i.e. there exist graphs that are distinct but appear identical when seen through the lens of the GNN. More complicated schemes have thus been designed to increase their resolving power. Applications to molecules (and more generally, point clouds), however, add a geometric dimension to the problem. The most straightforward and prevalent approach to construct graph representation for molecules regards atoms as vertices in a graph and draws a bond between each pair of atoms within a chosen cutoff. Bonds can be decorated with the distance between atoms, and the resulting 'distance graph NNs' (dGNN) have empirically demonstrated excellent resolving power and are widely used in chemical ML, with all known indistinguishable configurations being resolved in the fully-connected limit, which is equivalent to infinite or sufficiently large cutoff. Here we present a counterexample that proves that dGNNs are not complete even for the restricted case of fully-connected graphs induced by 3D atom clouds. We construct pairs of distinct point clouds whose associated graphs are, for any cutoff radius, equivalent based on a first-order Weisfeiler-Lehman (WL) test. This class of degenerate structures includes chemically-plausible configurations, both for isolated structures and for infinite structures that are periodic in 1, 2, and 3 dimensions. The existence of indistinguishable configurations sets an ultimate limit to the expressive power of some of the well-established GNN architectures for atomistic machine learning. Models that explicitly use angular or directional information in the description of atomic environments can resolve this class of degeneracies.

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Type
research article
DOI
10.1088/2632-2153/aca1f8
Web of Science ID

WOS:000889681900001

Author(s)
Pozdnyakov, Sergey N.
Ceriotti, Michele  
Date Issued

2022-12-01

Publisher

IOP Publishing Ltd

Published in
Machine Learning-Science And Technology
Volume

3

Issue

4

Article Number

045020

Subjects

Computer Science, Artificial Intelligence

•

Computer Science, Interdisciplinary Applications

•

Multidisciplinary Sciences

•

Computer Science

•

Science & Technology - Other Topics

•

machine learning

•

convolutional neural networks

•

chemistry

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
Available on Infoscience
December 19, 2022
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/193273
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