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Dieaa Alhmoud

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#graph neural networks Open access Sep 2026

Transferable FB-GNN-MBE framework for potential energy surfaces: Data-adaptive transfer learning in deep learned many-body expansion theory

Mechanistic understanding and rational design of complex chemical systems depend on fast and accurate predictions of electronic structures beyond individual building blocks. However, if the system exceeds hundreds of atoms, first-principles quantum mechanical (QM) modeling becomes impractical. In this study, we develop...

Siqi Chen, Zhiqiang Wang, Yili Shen et al. · 0 citations

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