Exploring how deep learning decodes anomalous diffusion via Grad-CAM

While deep learning has been successfully applied to the data-driven classification of anomalous diffusion mechanisms, how the algorithm achieves the feat still remains a mystery. In this study, we use a well-known technique aimed at achieving explainable AI, namely the Gradient-weighted Class Activation Map (Grad-CAM), to investigate how deep learning (implemented by ResNets) recognizes the distinctive features of a particular anomalous diffusion model from the raw trajectory data. Our results show that Grad-CAM reveals the portions of the trajectory that hold crucial information about the underlying mechanism of anomalous diffusion, which can be utilized to enhance the robustness of the trained classifier against the measurement noise. Moreover, we observe that deep learning distills unique statistical characteristics of different diffusion mechanisms at various spatiotemporal scales, with larger-scale (smaller-scale) features identified at higher (lower) layers.

Tradeoff of generalization error in unsupervised learning

Finding the optimal model complexity that minimizes the generalization error (GE) is a key issue of machine learning. For the conventional supervised learning, this task typically involves the bias-variance tradeoff: lowering the bias by making the model more complex entails an increase in the variance. Meanwhile, little has been studied about whether the same tradeoff exists for unsupervised learning. In this study, we propose that unsupervised learning generally exhibits a two-component tradeoff of the GE, namely the model error and the data error -- using a more complex model reduces the model error at the cost of the data error, with the data error playing a more significant role for a smaller training dataset. This is corroborated by training the restricted Boltzmann machine to generate the configurations of the two-dimensional Ising model at a given temperature and the totally asymmetric simple exclusion process with given entry and exit rates. Our results also indicate that the optimal model tends to be more complex when the data to be learned are more complex.

The $α$-divergence Improves the Entropy Production Estimation via Machine Learning

Recent years have seen a surge of interest in the algorithmic estimation of stochastic entropy production (EP) from the trajectory data via machine learning. A crucial element of such algorithms is the identification of a loss function whose minimization guarantees the accurate EP estimation. In this study, we show that there exists a host of loss functions, namely those implementing a variational representation of the $\alpha$-divergence, which can be used for the EP estimation. Among these loss functions, the one corresponding to $\alpha = -0.5$ exhibits the most robust performance against strong nonequilibrium driving or slow dynamics, which adversely affects the existing method based on the Kullback-Leibler divergence ($\alpha = 0$). To corroborate our findings, we present an exactly solvable simplification of the EP estimation problem, whose loss function landscape and stochastic properties demonstrate the optimality of $\alpha = -0.5$.