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cond-mat.mtrl-sci2026
ChargeFlow: Flow-Matching Refinement of Charge-Conditioned Electron Densities
Tri Minh Nguyen, Sherif Abdulkader Tawfik, Truyen Tran +1
Accurate charge densities are central to electronic-structure theory, but computing charge-state-dependent densities with density functional theory remains too expensive for large-…
cond-mat.mtrl-sci2024
Embedding material graphs using the electron-ion potential: application to material fracture
Sherif Abdulkader Tawfik, Tri Minh Nguyen, Salvy P. Russo +3
At the heart of the flourishing field of machine learning potentials are graph neural networks, where deep learning is interwoven with physics-informed machine learning (PIML) arch…