Geometric vs. global knowledge in GNNs: a controlled leakage study for early-late TS classification of the isomerization of the 2-norbornyl carbocation.
- DOI
- 10.1039/d6cp02523d
- Published
- 2026 Oct 28
- Container
- Physical chemistry chemical physics : PCCP
- Publisher
- Not recorded
- Open access
- no
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Cite this work
BibTeX
@article{allodium:10.1039/d6cp02523d,
title = {Geometric vs. global knowledge in GNNs: a controlled leakage study for early-late TS classification of the isomerization of the 2-norbornyl carbocation.},
author = {Mokgopa KP and Tshiwawa T and Lobb KA},
year = {2026},
journal = {Physical chemistry chemical physics : PCCP},
doi = {10.1039/d6cp02523d},
url = {https://doi.org/10.1039/d6cp02523d}
}RIS
TY - JOUR TI - Geometric vs. global knowledge in GNNs: a controlled leakage study for early-late TS classification of the isomerization of the 2-norbornyl carbocation. AU - Mokgopa KP AU - Tshiwawa T AU - Lobb KA PY - 2026 JO - Physical chemistry chemical physics : PCCP DO - 10.1039/d6cp02523d UR - https://doi.org/10.1039/d6cp02523d ER -
APA
KP, M., T, T., & KA, L. (2026). Geometric vs. global knowledge in GNNs: a controlled leakage study for early-late TS classification of the isomerization of the 2-norbornyl carbocation.. Physical chemistry chemical physics : PCCP. https://doi.org/10.1039/d6cp02523d
Source records
- pubmed · retrieved 2026-11-10T07:59:53.398Z
- europe-pmc · retrieved 2026-11-10T07:59:53.415Z