Weighted ensemble: Recent mathematical developments

D. Aristoff, J. Copperman, G. Simpson, R. J. Webber, D. M. Zuckerman

Research output: Contribution to journalArticlepeer-review


Weighted ensemble (WE) is an enhanced sampling method based on periodically replicating and pruning trajectories generated in parallel. WE has grown increasingly popular for computational biochemistry problems due, in part, to improved hardware and accessible software implementations. Algorithmic and analytical improvements have played an important role, and progress has accelerated in recent years. Here, we discuss and elaborate on the WE method from a mathematical perspective, highlighting recent results that enhance the computational efficiency. The mathematical theory reveals a new strategy for optimizing trajectory management that approaches the best possible variance while generalizing to systems of arbitrary dimension.

Original languageEnglish (US)
Article number014108
JournalJournal of Chemical Physics
Issue number1
StatePublished - Jan 7 2023

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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