11 citations · 21 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2022★ 10 cited
Enhanced path sampling using subtrajectory Monte Carlo moves
Daniel T. Zhang, Enrico Riccardi, Titus S. van Erp
Path sampling allows the study of rare events like chemical reactions, nucleation and protein folding via a Monte Carlo (MC) exploration in path space. Instead of configuration poi…
physics.chem-ph2021★ 11 cited
Chemistrees: data driven identification of reaction pathways via machine learning
Sander Roet, Christopher David Daub, Enrico Riccardi
We propose a supervised machine learning algorithm, decision trees, to analyze molecular dynamics output. The approach aims to identify the predominant geometric features which cor…