23 citations · 23 across the 3 of their papers we have counts for
3 papers
physics.chem-ph2025
A Mechanism-Guided Inverse Engineering Framework to Unlock Design Principles of H-Bonded Organic Frameworks for Gas Separation
Yong Qiu, Lei Wang, Letian Chen +3
The diverse combinations of novel building blocks offer a vast design space for hydrogen-boned frameworks (HOFs), rendering it a great promise for gas separation and purification.…
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…
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…