78 citations · 156 across the 8 of their papers we have counts for
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Bruce-Vincent transference numbers from molecular dynamics simulations
Yunqi Shao, Chao Zhang
Transference number is a key design parameter for electrolyte materials used in electrochemical energy storage systems. However, the determination of the true transference number f…
Transference number in polymer electrolytes: mind the reference-frame gap
Yunqi Shao, Harish Gudla, Daniel Brandell +1
The transport coefficients, in particular the transference number, of electrolyte solutions are important design parameters for electrochemical energy storage devices. Recent obser…
Training Algorithm Matters for the Performance of Neural Network Potential: A Case Study of Adam and the Kalman Filter Optimizers
Yunqi Shao, Florian M. Dietrich, Carl Nettelblad +1
One hidden yet important issue for developing neural network potentials (NNPs) is the choice of training algorithm. Here we compare the performance of two popular training algorith…
Machine Learning Inference of Molecular Dipole Moment in Liquid Water
Lisanne Knijff, Chao Zhang
Molecular dipole moment in liquid water is an intriguing property, partly due to the fact that there is no unique way to partition the total electron density into individual molecu…