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physics.comp-ph2020★ 278 cited
An Accurate and Transferable Machine Learning Potential for Carbon
Patrick Rowe, Volker L Deringer, Piero Gasparotto +2
We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, nam…
physics.comp-ph2019
Using data-reduction techniques to analyse biomolecular trajectories
Gareth A. Tribello, Piero Gasparotto
This chapter discusses the way in which dimensionality reduction algorithms such as diffusion maps and sketch-map can be used to analyze molecular dynamics trajectories. The first…