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physics.chem-ph2025
Neural Operators for Forward and Inverse Potential-Density Mappings in Classical Density Functional Theory
Runtong Pan, Xinyi Fang, Kamyar Azizzadenesheli +3
Neural operators are capable of capturing nonlinear mappings between infinite-dimensional functional spaces, offering a data-driven approach to modeling complex functional relation…
physics.chem-ph2022★ 23 cited
Reliable emulation of complex functionals by active learning with error control
Xinyi Fang, Mengyang Gu, Jianzhong Wu
A statistical emulator can be used as a surrogate of complex physics-based calculations to drastically reduce the computational cost. Its successful implementation hinges on an acc…