78 citations · 156 across the 8 of their papers we have counts for
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physics.chem-ph2021★ 15 cited
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…
physics.chem-ph2021★ 10 cited
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…