gc-gnn/CITATION.cff at main · arnaou/gc-gnn · GitHub

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cff-version: 1.2.0
message: "If you use this software, please cite the relevant papers below."
title: "GC-GNN: Group-Contribution Graph Neural Networks"
version: 0.2.0
date-released: 2026-03-01
url: "https://github.com/arnaou/gc-gnn"
license: MIT
authors:
  - family-names: Aouichaoui
    given-names: Adem R. N.
    email: arnaou@dtu.dk
    affiliation: Technical University of Denmark
preferred-citation:
  type: article
  title: "Combining Group-Contribution Concept and Graph Neural Networks Toward Interpretable Molecular Property Models"
  authors:
    - family-names: Aouichaoui
      given-names: Adem R. N.
    - family-names: Fan
      given-names: Fan
    - family-names: Abildskov
      given-names: Jens
    - family-names: Sin
      given-names: "Gürkan"
  journal: "Journal of Chemical Information and Modeling"
  volume: 63
  issue: 3
  pages: "725-744"
  year: 2023
  publisher: "ACS Publications"
references:
  - type: article
    title: "Application of interpretable group-embedded graph neural networks for pure compound properties"
    authors:
      - family-names: Aouichaoui
        given-names: Adem R. N.
      - family-names: Fan
        given-names: Fan
      - family-names: Mansouri
        given-names: Seyed S.
      - family-names: Abildskov
        given-names: Jens
      - family-names: Sin
        given-names: "Gürkan"
    journal: "Computers & Chemical Engineering"
    volume: 176
    pages: "108291"
    year: 2023
    publisher: Elsevier