29 citations · 38 across the 3 of their papers we have counts for
4 papers
Representing Molecules as Random Walks Over Interpretable Grammars
Michael Sun, Minghao Guo, Weize Yuan +10
Recent research in molecular discovery has primarily been devoted to small, drug-like molecules, leaving many similarly important applications in material design without adequate t…
Enhanced Sampling with Machine Learning: A Review
Shams Mehdi, Zachary Smith, Lukas Herron +2
Molecular dynamics (MD) enables the study of physical systems with excellent spatiotemporal resolution but suffers from severe time-scale limitations. To address this, enhanced sam…
SGOOP-d: Estimating kinetic distances and reaction coordinate dimensionality for rare event systems from biased/unbiased simulations
Sun-Ting Tsai, Zachary Smith, Pratyush Tiwary
Understanding kinetics including reaction pathways and associated transition rates is an important yet difficult problem in numerous chemical and biological systems especially in s…
Reaction coordinates and rate constants for liquid droplet nucleation: quantifying the interplay between driving force and memory
Sun-Ting Tsai, Zachary Smith, Pratyush Tiwary
In this work we revisit the classic problem of homogeneous nucleation of a liquid droplet in a supersaturated vapor phase. We consider this at different extents of the driving forc…