2 papers
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-ph2023
Perfecting Liquid-State Theories with Machine Intelligence
Jianzhong Wu, Mengyang Gu
Recent years have seen a significant increase in the use of machine intelligence for predicting electronic structure, molecular force fields, and the physicochemical properties of…