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Author

Lili Qian

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Aug 2026

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

Absolute gas-phase molecular Gibbs energy G is an extensive quantum-chemical quantity that can be dominated by elemental composition, yet graph-model benchmarks often omit a composition control. This study established a composition-controlled, scaffold-aware benchmark for 2089 traditional Chinese medicine molecular rec...

Hong-Tao Chen, Lili Qian, Yu-Chen Ji et al. · 0 citations

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