most citedForce field optimization by end-to-end differentiable atomistic simulation

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cond-mat.dis-nn2025

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…