57 citations · 84 across the 6 of their papers we have counts for
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physics.chem-ph2023★ 57 cited
De novo Design of Polymer Electrolytes with High Conductivity using GPT-based and Diffusion-based Generative Models
Zhenze Yang, Weike Ye, Xiangyun Lei +3
Solid polymer electrolytes hold significant promise as materials for next-generation batteries due to their superior safety performance, enhanced specific energy, and extended life…
physics.chem-ph2023★ 27 cited
A Self-Improvable Polymer Discovery Framework Based on Conditional Generative Model
Arash Khajeh, Xiangyun Lei, Weike Ye +3
In this work, we introduce a polymer discovery platform to efficiently design polymers with tailored properties, exemplified by the discovery of high-performance polymer electrolyt…
physics.chem-ph2023
The Role of Reference Points in Machine-Learned Atomistic Simulation Models
Xiangyun Lei, Weike Ye, Joseph Montoya +3
This paper introduces the Chemical Environment Modeling Theory (CEMT), a novel, generalized framework designed to overcome the limitations inherent in traditional atom-centered Mac…