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Ming Gong

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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.

Yan-Hui Sun, Ze-Heng Yu, Yu-Hua Dong et al. · 0 citations

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