3 citations · 3 across the 4 of their papers we have counts for
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Transferable potential for molecular dynamics simulations of borosilicate glasses and structural comparison of machine learning optimized parameters
Kai Yang, Ruoxia Chen, Anders K. R. Christensen +4
The simulation of borosilicate glasses is challenging due to the composition and temperature dependent coordination state of boron atoms. Here, we present a newly developed machine…
Optimization of Transferable Interatomic Potentials for Glasses toward Experimental Properties
Ruoxia Chen, Kai Yang, Morten M. Smedskjaer +3
The accuracy of molecular simulations is fundamentally limited by the interatomic potentials that govern atomic interactions. Traditional potential development, which relies heavil…
A Generative Diffusion Model for Amorphous Materials
Kai Yang, Daniel Schwalbe-Koda
Generative models show great promise for the inverse design of molecules and inorganic crystals, but remain largely ineffective within more complex structures such as amorphous mat…