Incompleteness of graph neural networks for points clouds in three dimensions

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
Source https://archive.materialscloud.org/record/2023.75
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1762
Provenance
Creator Pozdnyakov, Sergey; Ceriotti, Michele
Publisher Materials Cloud
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 Dataset
Discipline Materials Science and Engineering