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Yuhua Dong

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Aug 2026

DeGAT: A Dual-Expert Graph Attention Network for Partial Charge Prediction in Metal–Organic Frameworks

DeGAT enables efficient and accurate prediction of partial atomic charges in MOFs while maintaining charge neutrality and physical consistency, providing a scalable parametrization scheme for high-throughput screening and molecular simulations of porous materials.

Yanhui Sun, Zeheng Yu, Yuhua Dong et al. · 0 citations