Scaffold-aware benchmarking of GCN and GIN for DFT-derived molecular Gibbs energy in traditional Chinese medicine molecules.

Chen H, Qian L, Ji Y, Zhang M, Li X, Zhou Z, Xie J, Hu C, Hu K, Yang T

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DOI
10.1016/j.compbiolchem.2026.109334
Published
2026 Dec
Container
Computational biology and chemistry
Publisher
Not recorded
Open access
unknown

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BibTeX

@article{allodium:10.1016/j.compbiolchem.2026.109334,
  title = {Scaffold-aware benchmarking of GCN and GIN for DFT-derived molecular Gibbs energy in traditional Chinese medicine molecules.},
  author = {Chen H and Qian L and Ji Y and Zhang M and Li X and Zhou Z and Xie J and Hu C and Hu K and Yang T},
  year = {2026},
  journal = {Computational biology and chemistry},
  doi = {10.1016/j.compbiolchem.2026.109334},
  url = {https://doi.org/10.1016/j.compbiolchem.2026.109334}
}

RIS

TY  - JOUR
TI  - Scaffold-aware benchmarking of GCN and GIN for DFT-derived molecular Gibbs energy in traditional Chinese medicine molecules.
AU  - Chen H
AU  - Qian L
AU  - Ji Y
AU  - Zhang M
AU  - Li X
AU  - Zhou Z
AU  - Xie J
AU  - Hu C
AU  - Hu K
AU  - Yang T
PY  - 2026
JO  - Computational biology and chemistry
DO  - 10.1016/j.compbiolchem.2026.109334
UR  - https://doi.org/10.1016/j.compbiolchem.2026.109334
ER  - 

APA

H, C., L, Q., Y, J., M, Z., X, L., Z, Z., J, X., C, H., K, H., & T, Y. (2026). Scaffold-aware benchmarking of GCN and GIN for DFT-derived molecular Gibbs energy in traditional Chinese medicine molecules.. Computational biology and chemistry. https://doi.org/10.1016/j.compbiolchem.2026.109334

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