93 citations · 746 across the 53 of their papers we have counts for
5 papers · 1 filter
LiveCoMS Roundtable: Discussing Markov state models after two decades of development v1.0
Daniel M. Zuckerman, Gregory R. Bowman, Amedeo Caflisch +14
Markov state models (MSMs) play a central role in the analysis of molecular dynamics (MD) simulations for biomolecules, and MSM methodologies have been under continual development…
Machine learning kinetics from molecular dynamics data
Jonathan Weare, Aaron R. Dinner
Most molecular transitions occur on timescales far beyond direct molecular dynamics simulations. The committor, the probability that a configuration reaches a product state before…
Missing the Butterfly and Predicting the Past: Features or Bugs of Accurate AI Weather Models?
Pedram Hassanzadeh, Weidong Li, Y. Qiang Sun +4
AI weather prediction (AIWP) models rival physics-based models, yet the sources of their unexpected forecast accuracy and the degree of their physical fidelity remain unclear. Here…
Nuclear Quantum Effects as a Denoising Problem
Weizhou Wang, Jonathan Weare, Aaron R. Dinner
Nuclear quantum effects are rigorously captured by imaginary-time path integrals, which map the quantum Boltzmann distribution onto a ring polymer of classical replicas. Yet the nu…
Quantum statistics from classical simulations via generative Gibbs sampling
Weizhou Wang, Xuanxi Zhang, Jonathan Weare +1
Accurate simulation of nuclear quantum effects is essential for molecular modeling but expensive using path integral molecular dynamics (PIMD). We present GG-PI, a ring-polymer-bas…