187 citations · 232 across the 5 of their papers we have counts for
Showing 2018 · stat.MLShow all
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stat.ML2018★ 2 cited
Automated design of collective variables using supervised machine learning
Mohammad M. Sultan, Vijay S. Pande
Selection of appropriate collective variables for enhancing sampling of molecular simulations remains an unsolved problem in computational biophysics. In particular, picking initia…
stat.ML2018
Transferable neural networks for enhanced sampling of protein dynamics
Mohammad M. Sultan, Hannah K. Wayment-Steele, Vijay S. Pande
Variational auto-encoder frameworks have demonstrated success in reducing complex nonlinear dynamics in molecular simulation to a single non-linear embedding. In this work, we illu…