308 citations · 600 across the 4 of their papers we have counts for
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physics.chem-ph2020★ 101 cited
Uncertainty estimation for molecular dynamics and sampling
Giulio Imbalzano, Yongbin Zhuang, Venkat Kapil +4
Machine learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time…
physics.chem-ph2018★ 170 cited
Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions
Thuong T. Nguyen, Eszter Székely, Giulio Imbalzano +5
The accurate representation of multidimensional potential energy surfaces is a necessary requirement for realistic computer simulations of molecular systems. The continued increase…