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20242026
most citedA Geometry-Aware Message Passing Neural Network for Modeling Aerodynamics over Airfoils

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cs.LG2026

Orbital Transformers for Predicting Wavefunctions in Time-Dependent Density Functional Theory

Xuan Zhang, Haiyang Yu, Chengdong Wang +3

We aim to learn wavefunctions simulated by time-dependent density functional theory (TDDFT), which can be efficiently represented as linear combination coefficients of atomic orbit…