102 citations · 104 across the 2 of their papers we have counts for
2 papers
cond-mat.mtrl-sci2023★ 102 cited
A generative artificial intelligence framework based on a molecular diffusion model for the design of metal-organic frameworks for carbon capture
Hyun Park, Xiaoli Yan, Ruijie Zhu +5
Metal-organic frameworks (MOFs) exhibit great promise for CO2 capture. However, finding the best performing materials poses computational and experimental grand challenges in view…
physics.chem-ph2022★ 2 cited
An Interactive Polymer Building Toolkit for Molecular Dynamics Simulations: PolyMAPS
Xiaoli Yan, Santanu Chaudhuri
PolyMAPS is an open-source library that helps researchers to initialize LAMMPS molecular dynamics simulations. It introduces an integrated workflow by combining preparation, launch…