Sequence-to-Sequence Change-Point Detection in Single-Particle Trajectories via Recurrent Neural Network for Measuring Self-Diffusion

Q Martinez and C Chen and J Xia and H Bahai, TRANSPORT IN POROUS MEDIA, 147, 679-701 (2023).

DOI: 10.1007/s11242-023-01923-7

A recurrent neural network is developed for segmenting between anomalous and normal diffusion in single-particle trajectories. Accurate segmentation infers a distinct change point that is used to approximate an Einstein linear regime in the mean-squared displacement curve via the transition density function, a unique physical descriptor for short- lived and delayed transiency. Through several artificial and simulated scenarios, we demonstrate the compelling accuracy of our model for dissecting linear and nonlinear behaviour. The inherent practicality of our model lies in its ability to substantiate the self-diffusion coefficient through offline trajectory segmentation, which is opposed to the common 'best-guess' linear fitting standard. Additionally, we show that the transition density function has fundamental implications and correspondence to underlying mechanisms that influence transition. In particular, we show that the known proportionality between salt concentration and diffusion of water also influences delayed anomalous behaviour.

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