83 citations · 119 across the 10 of their papers we have counts for
5 papers · 1 filter
Active learning-enabled multi-objective design of thermally conductive and mechanically compliant polymers
Yuhan Liu, Jiaxin Xu, Renzheng Zhang +2
Polymers are attractive in applications like flexible electronics and thermal interface materials due to their mechanical compliance and processability. However, conventional polym…
POINT: A Polymer Informatics Training and Testing Database
Jiaxin Xu, Gang Liu, Ruilan Guo +2
The advancement of polymer informatics has been significantly propelled by the integration of machine learning (ML) techniques, enabling the rapid prediction of polymer properties…
Superior Polymeric Gas Separation Membrane Designed by Explainable Graph Machine Learning
Jiaxin Xu, Agboola Suleiman, Gang Liu +5
Gas separation using polymer membranes promises to dramatically drive down the energy, carbon, and water intensity of traditional thermally driven separation, but developing the me…
Machine Learning-Assisted Exploration of Thermally Conductive Polymers Based on High-Throughput Molecular Dynamics Simulations
Ruimin Ma, Hanfeng Zhang, Jiaxin Xu +4
Finding amorphous polymers with higher thermal conductivity is important, as they are ubiquitous in heat transfer applications. With recent progress in material informatics, machin…
Extremely High Thermal Conductivity of Aligned Polyacetylene Predicted using First-Principles-Informed United-Atom Force Field
Teng Zhang, Jiaxin Xu, Tengfei Luo
Molecular simulations of polymer rely on accurate force fields to describe the inter-atomic interactions. In this work, we use first-principles density functional theory (DFT) calc…