Generative Replica-Exchange: A Flow-based Framework for Accelerating Replica Exchange Simulations
Replica exchange (REX) is one of the most widely used enhanced sampling methodologies, yet its efficiency is limited by the requirement for a large number of intermediate temperature replicas. Here we present Generative Replica Exchange (GREX), which integrates deep generative models into the REX framework to eliminate this temperature ladder. Drawing inspiration from reservoir replica exchange (res-REX), GREX utilizes trained normalizing flows to generate high-temperature configurations on demand and map them directly to the target distribution using the potential energy as a constraint, without requiring target-temperature training data. This approach reduces production simulations to a...
| Authors | Shengjie Huang, Sijie Yang, Jianqiao Yi et al. |
|---|---|
| Primary category | q-bio.BM |
| Published | 18 March 2026 |
| Last updated at source | 18 March 2026 |
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