2 citations · 2 across the 3 of their papers we have counts for
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Large Language Model-Assisted Systematic Study of Anomalous Adsorption Phenomena
Fengxu Yang, Matthew L. Schneider, Weitong Chen +1
Soft porous crystals can undergo guest-induced structural transitions producing unconventional adsorption isotherms, which are valuable for gas separation and storage applications.…
MLIP-MC: A Framework for Adsorption Simulations using Machine-Learned Interatomic Potentials
Connor W. Edwards, Fengxu Yang, Konstantin Stracke +1
Grand canonical Monte Carlo (GCMC) simulations are essential for screening metal-organic frameworks (MOFs) for gas adsorption, yet their accuracy is limited by underlying interatom…
QUASAR: A Universal Autonomous System for Atomistic Simulation and a Benchmark of Its Capabilities
Fengxu Yang, Jack D. Evans
The integration of large language models (LLMs) into materials science offers a transformative opportunity to streamline computational workflows, yet current agentic systems remain…