4 papers
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…
An Algorithm Board in Neural Decoding
Jingyi Feng, Kai Yang
Understanding the mechanisms of neural encoding and decoding has always been a highly interesting research topic in fields such as neuroscience and cognitive intelligence. In prior…