Dynamic Community Detection Decouples Multiple Time Scale Behavior of Complex Chemical Systems.

Abstract

Although community or cluster identification is becoming a standard tool within the simulation community, traditional algorithms are challenging to adapt to time-dependent data. Here, we introduce temporal community identification using the Δ-screening algorithm, which has the flexibility to account for varying community compositions, merging and splitting behaviors within dynamically evolving chemical networks. When applied to a complex chemical system whose varying chemical environments cause multiple time scale behavior, Δ-screening is able to resolve the multiple time scales of temporal communities. This computationally efficient algorithm is easily adapted to a wide range of dynamic chemical systems; flexibility in implementation allows the user to increase or decrease the resolution of temporal features by controlling parameters associated with community composition and fluctuations therein.