Incompleteness of graph neural networks for points clouds in three dimensions

DOI

Graph neural networks are a popular deep-learning architecture in applications to materials and molecules, and the most widespread implementations rely on interatomic distances as geometric descriptors. Unfortunately, GNNs based on distances are not complete, i.e. there are geometries, corresponding to molecules and/or periodic structures, that are indistinguishable by the GNN. For these, the corresponding machine-learning models will be unable to learn differences in the properties of the "degenerate" structures. This dataset contains a collection of molecular and solid structures that cannot be discriminated by distance-based graph neural networks, together with example code showing how to parse them and use to demonstrate the shortcomings of this class of machine-learning algorithms.

Identifier
DOI https://doi.org/10.24435/materialscloud:66-mm
Related Identifier https://doi.org/10.1088/2632-2153/aca1f8
Related Identifier https://iopscience.iop.org/article/10.1088/2632-2153/aca1f8
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:4s-f2
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1762
Provenance
Creator Pozdnyakov, Sergey; Ceriotti, Michele
Publisher Materials Cloud
Contributor Pozdnyakov, Sergey; Ceriotti, Michele
Publication Year 2023
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution Share Alike 4.0 International; https://creativecommons.org/licenses/by-sa/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/zip; text/markdown
Discipline Materials Science and Engineering